Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
[email protected] · +86 186 5620 1888
Eapearl Chemical
2-Butanone, CAS 78-93-3 — chemical product label

2-Butanone

MEK

CAS 78-93-3 EC 201-159-0 C4H8O Precursor CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v1 · 21.09.2026

Specification

Product Name2-Butanone
Other NamesMEK
CAS No.78-93-3
EINECS No.201-159-0
MFC4H8O
Molecular weight72.11
Purity99.5%
Appearancecolorless clear liquid
Density0.805-0.81 g/cm³
Melting point-85.9 °C
Boiling point79.6 °C
Solubility-9 °C

Values are typical for the standard grade. Tighter specifications are available — state the target in your inquiry and we confirm against the production batch.

Hazard classification

GHS pictogram GHS02 — Flammable GHS pictogram GHS07 — Irritant / harmful

Danger

Harmonised classification (EU) — ECHA Annex VI (harmonised, ATP 23; 2026-07-07)

  • H225 Highly flammable liquid and vapour
  • H336 May cause drowsiness or dizziness
  • H319 Causes serious eye irritation
  • EUH066 Repeated exposure may cause skin dryness or cracking.
Precautionary statements (1)
  • P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking

European Chemicals Agency. "butanone; ethyl methyl ketone, Index No. 606-002-00-3." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Packaging and shipping

Drum180 kg
IBC Drum1127 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
2-Butanone
2-Butanone
2-Butanone
2-Butanone

2-Butoxyethanol (2-Butanone), also known as methyl ethyl ketone (MEK), is a colorless transparent liquid with a similar acetone-like odor and low viscosity. Its chemical formula is C₄H₈O and its molecular weight is 72.11. As a highly soluble, moderately volatile, and balanced-performing excellent solvent, 2-butoxyethanol is an indispensable key raw material in modern coatings, adhesives, inks, cleaning, and chemical synthesis fields. Its excellent solubility and drying properties make it one of the environmentally friendly alternatives to benzene-based solvents.

2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.

2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.

Product Description

Anhui Eapearl  Chemical Co., Ltd., as a professional chemical supplier in China, strictly adheres to all national laws and regulations regarding the management of hazardous chemicals. We are committed to providing our customers with high-quality, stable and reliable 2-butanone (methyl ethyl ketone) products, emphasizing its core value as a high-performance, quick-drying organic solvent. At the same time, safety, compliance and environmental protection are placed at the top of our operational priorities. 

Product Introduction 

The core value of 2-butanone lies in its excellent solubility, moderate evaporation rate, good leveling property, and relatively low toxicity, making it the preferred solvent in numerous industrial fields.

Coatings and Inks Industry (the largest application field):

Core solvent: It has excellent solubility for nitrocellulose, vinyl resins, acrylic resins, alkyd resins, epoxy resins, polyurethane resins, etc., and is an important component of nitro lacquers, acrylic lacquers, polyurethane coatings, marine coatings, etc.

Performance improvement: It can effectively reduce the viscosity of the coating, improve the workability and leveling, control the drying time, reduce coating defects, and enhance the coating gloss and adhesion.

Ink Manufacturing: Used in printing inks, providing rapid drying and good pigment dispersion.

Adhesives and Sealants (one of the fastest-growing fields):

Key solvent: As an efficient solvent in the production of PVC, SBS, polyurethane, rubber-based adhesives, it provides excellent solubility and rapid curing properties, improving workability and initial adhesion.

Industry drivers: Benefiting from the growth in demand in new energy vehicle battery packaging, consumer electronics assembly, packaging, furniture manufacturing, and construction industries. From 2022 to 2024, the demand for 2-butanone in the adhesive field has consistently remained above 30%, firmly ranking as the largest application field downstream.

Industrial Cleaning and Degreasing:

Powerful cleaning agent: Due to its strong solubility, it can quickly dissolve oil, wax, resin, and adhesive residues, widely used in metal processing, plastic products, electronic components, and mechanical equipment cleaning and degreasing.

Chemical Synthesis and Intermediate Products:

Important raw materials: Used to synthesize various high-value-added chemicals such as methoxyethyl acetone (MEKP, polymer catalyst), 2-butanone oxime (MEKO, anti-scaling agent), methyl pentyl ketone, butyrolactone, methyl pseudocrotonaldehyde, etc.

Electronic and Precision Cleaning (High Growth Potential Field):

Precision cleaning: Electronic-grade high-purity 2-butanone is used for photoresist removal, circuit board cleaning, and precision instrument cleaning in semiconductor manufacturing, with extremely low requirements for metal ion content.

Lithium Battery Materials: As an important intermediate product for N-methylpyrrolidone (NMP) production, benefiting from the development of the new energy industry chain. Other fields: Wax removal from lubricants, tape manufacturing, spice synthesis, pharmaceuticals, and as standard substances for chromatographic analysis, etc.

2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.

2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.

Delivery&Payment method

2-Butoxyethanol (MEK/ethyl acetate) - A high-performance fast-drying solvent solution, suitable for various applications in fields such as coatings, cleaning, adhesives, synthesis, electronics, etc.

Frequently asked

In what packaging is 2-Butanone shipped?

Standard formats are Drum (180 kg), IBC Drum (1127 kg), ISO tank (20ft) (24–26 m³), ISO tank (40ft) (48–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for 2-Butanone?

Yes, on request. Safety data sheets are issued per grade and destination market; state the country of import in your inquiry.

What purity do you supply?

The standard grade is 99.5%. Tighter specifications are confirmed against the production batch before shipment.

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🧬 Wizualizator molekuły 3D
Ładowanie molekuły...
Model 3D Methyl Ethyl Ketone, CAS 78-93-3, wzór sumaryczny C4H8O, masa molowa 72.11 g/mol

Dane transkrybowane z rejestrów regulacyjnych i literatury fachowej, z podaniem źródła i wydania. Nie zastępują karty charakterystyki dostawcy. Pola bez zapisanego źródła oznaczone jako takie.

📊 Dane fizykochemiczne — CAS 78-93-3MolGod_PROPHUB_MAIN
📊 Właściwości fizykochemiczne

Szybki przegląd

Wzór: C4H8O
MW: 72.11 g/mol
CAS: 78-93-3

Właściwości szczegółowe

A supplement to the „Physicochemical properties (database)” table below — repeated values are shown only once.

Właściwość Wartość Jednostka Warunki Źródło
Współczynnik załamania światła (nD) 1.3788[1] 20 °C, D-line Reid, Prausnitz, Poling 4th ed. (1987)
🔬 Właściwości zaawansowane

Identyfikatory chemiczne

SMILES: CCC(=O)C

Data sources: Reid, Prausnitz, Poling 4th ed. (1987) (ISBN 9780070517998)

Ostatnia aktualizacja: niepotwierdzona

📚 Naukowe referencje (Chicago Author-Date) (1 źródeł)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Współczynnik załamania światła (nD)
Przegląd chemiczny: Methyl Ethyl KetoneMolGod_OVERVIEW_1
Wzór sumarycznyC4H8O[1]
Masa cząsteczkowa72.11 g/mol[1]
Temperatura topnienia-86.65 °C[1][2][3]
Temperatura wrzenia79.59 °C (760 mmHg)[1][2][3]
Density0.8054 g/cm³[1]
LogP (lipofilowość)0.29[1]
Nazwa IUPACbutan-2-one[1]
SMILESCCC(=O)C[1]
InChIKeyZWEHNKRNPOVVGH-UHFFFAOYSA-N[1]

Synonimy: 2-Butanone · METHYL ETHYL KETONE · Butan-2-one · Butanone · 78-93-3

Data sources: PubChem (NLM/NIH), Reid, Prausnitz, Poling 4th ed. (1987)
Last updated: 2026-09-21

📚 Naukowe referencje (Chicago Author-Date) (3 źródeł)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Wzór sumaryczny · Masa cząsteczkowa · Temperatura topnienia · Temperatura wrzenia · Density · LogP (lipofilowość) · Nazwa IUPAC · SMILES · InChIKey
  2. DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. ↗ dotyczy: Temperatura topnienia · Temperatura wrzenia
  3. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Temperatura topnienia · Temperatura wrzenia

BADANIA NAUKOWE

[1]Europe PMC2024
Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach.
(2024). "Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach.". https://doi.org/10.1021/acsomega.4c02293
Przejdź do pełnego badania ↗
[2]Europe PMC2023
The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.
(2023). "The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.". https://doi.org/10.1107/s2053229623007179
Przejdź do pełnego badania ↗
[3]PubMed2023
Synthesis, Characterization, and Anticancer Activity of Phosphanegold(i) Complexes of 3-Thiosemicarbano-butan-2-one Oxime.
Zarewa SA, Binobaid L, Sulaiman AAA et al.. (2023). "Synthesis, Characterization, and Anticancer Activity of Phosphanegold(i) Complexes of 3-Thiosemicarbano-butan-2-one Oxime.". Biomedicines. https://
Przejdź do pełnego badania ↗
[4]Europe PMC2022
Different Modes of Acid-Promoted Cyclooligomerization of 4-(4-Thiosemicarbazido)butan-2-one Hydrazone: 14-Membered versus 28-Membered Polyazamacrocycle Formation.
et al.. (2022). "Different Modes of Acid-Promoted Cyclooligomerization of 4-(4-Thiosemicarbazido)butan-2-one Hydrazone: 14-Membered versus 28-Membered Polyazamacrocycle Formation.". https://doi.org/10
Przejdź do pełnego badania ↗
[5]Europe PMC2022
Suppressive Effects of 4-(Phenylsulfanyl) Butan-2-One on CCL-1 Production via Histone Acetylation in Monocytes.
et al.. (2022). "Suppressive Effects of 4-(Phenylsulfanyl) Butan-2-One on CCL-1 Production via Histone Acetylation in Monocytes.". https://doi.org/10.3390/cimb44100315
Przejdź do pełnego badania ↗
[6]Europe PMC2021
The 4-(Phenylsulfanyl) butan-2-one Improves Impaired Fear Memory Retrieval and Reduces Excessive Inflammatory Response in Triple Transgenic Alzheimer's Disease…
et al.. (2021). "The 4-(Phenylsulfanyl) butan-2-one Improves Impaired Fear Memory Retrieval and Reduces Excessive Inflammatory Response in Triple Transgenic Alzheimer's Disease Mice.". https://doi.org
Przejdź do pełnego badania ↗
[7]Europe PMC2020
4-(Phenylsulfanyl) Butan-2-One Attenuates the Inflammatory Response Induced by Amyloid-β Oligomers in Retinal Pigment Epithelium Cells.
et al.. (2020). "4-(Phenylsulfanyl) Butan-2-One Attenuates the Inflammatory Response Induced by Amyloid-β Oligomers in Retinal Pigment Epithelium Cells.". https://doi.org/10.3390/md19010001
Przejdź do pełnego badania ↗
[8]Europe PMC2020
Mapping the Efficacy and Mode of Action of Ethylzingerone [4-(3-Ethoxy-4-Hydroxyphenyl) Butan-2-One] as an Active Agent against Burkholderia Bacteria.
et al.. (2020). "Mapping the Efficacy and Mode of Action of Ethylzingerone [4-(3-Ethoxy-4-Hydroxyphenyl) Butan-2-One] as an Active Agent against Burkholderia Bacteria.". https://doi.org/10.1128/aem.01
Przejdź do pełnego badania ↗
📚 Naukowe referencje (Chicago Author-Date) 20 refs · 2 baz

MOLECULE Bibliografia per-CAS (live z 13+ baz)

Źródła: db:Europe PMC (18) · db:pubmed (2)

  1. db:Europe PMC (2024). "Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach.". https://doi.org/10.1021/acsomega.4c02293 →
  2. db:Europe PMC (2023). "The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.". https://doi.org/10.1107/s2053229623007179 →
  3. db:pubmed Zarewa SA, Binobaid L, Sulaiman AAA et al.. (2023). "Synthesis, Characterization, and Anticancer Activity of Phosphanegold(i) Complexes of 3-Thiosemicarbano-butan-2-one Oxime.". Biomedicines. https://doi.org/10.3390/biomedicines11092512 →
  4. db:Europe PMC et al.. (2022). "Different Modes of Acid-Promoted Cyclooligomerization of 4-(4-Thiosemicarbazido)butan-2-one Hydrazone: 14-Membered versus 28-Membered Polyazamacrocycle Formation.". https://doi.org/10.1021/acs.joc.2c01199 →
  5. db:Europe PMC et al.. (2022). "Suppressive Effects of 4-(Phenylsulfanyl) Butan-2-One on CCL-1 Production via Histone Acetylation in Monocytes.". https://doi.org/10.3390/cimb44100315 →
  6. db:Europe PMC et al.. (2021). "The 4-(Phenylsulfanyl) butan-2-one Improves Impaired Fear Memory Retrieval and Reduces Excessive Inflammatory Response in Triple Transgenic Alzheimer's Disease Mice.". https://doi.org/10.3389/fnagi.2021.615079 →
  7. db:Europe PMC et al.. (2020). "4-(Phenylsulfanyl) Butan-2-One Attenuates the Inflammatory Response Induced by Amyloid-β Oligomers in Retinal Pigment Epithelium Cells.". https://doi.org/10.3390/md19010001 →
  8. db:Europe PMC et al.. (2020). "Mapping the Efficacy and Mode of Action of Ethylzingerone [4-(3-Ethoxy-4-Hydroxyphenyl) Butan-2-One] as an Active Agent against Burkholderia Bacteria.". https://doi.org/10.1128/aem.01808-20 →
  9. db:Europe PMC et al.. (2019). "Zingerone (4-(4-hydroxy-3-methylphenyl)butan-2-one) ameliorates renal function via controlling oxidative burst and inflammation in experimental diabetic nephropathy.". https://doi.org/10.1080/13813455.2018.1448422 →
  10. db:Europe PMC et al.. (2019). "Adsorption behaviour of a CdII-triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C-H...π interactions.". https://doi.org/10.1107/s2053229619006788 →
  11. db:Europe PMC et al.. (2019). "RIFM fragrance ingredient safety assessment, 2-butanone, CAS Registry Number 78-93-3.". https://doi.org/10.1016/j.fct.2019.111025 →
  12. db:Europe PMC et al.. (2018). "Zingerone (4-(4-hydroxy-3-methylphenyl) butan-2-one) protects against alloxan-induced diabetes via alleviation of oxidative stress and inflammation: Probable role of NF-kB activation.". https://doi.org/10.1016/j.jsps.2018.07.001 →
  13. db:Europe PMC et al.. (2018). "Crystal structure of 3-[(2-acetamido-phen-yl)imino]-butan-2-one.". https://doi.org/10.1107/s2056989018000749 →
  14. db:Europe PMC et al.. (2016). "Neuroprotective effect of 4-(Phenylsulfanyl)butan-2-one on optic nerve crush model in rats.". https://doi.org/10.1016/j.exer.2015.10.004 →
  15. db:Europe PMC et al.. (2015). "4-(Phenylsulfanyl)butan-2-One Suppresses Melanin Synthesis and Melanosome Maturation In Vitro and In Vivo.". https://doi.org/10.3390/ijms160920240 →
  16. db:Europe PMC (2015). "Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.". https://doi.org/10.1016/j.saa.2015.04.043 →
  17. db:Europe PMC (2011). "4-(4-Hy-droxy-phen-yl)butan-2-one.". https://doi.org/10.1107/s1600536811017272 →
  18. db:Europe PMC et al.. (2010). "Spectroscopic and pH-metric studies of the complexation of 3-[2-(4-methylquinolin-2-yl)hydrazono]butan-2-one oxime compound.". https://doi.org/10.1016/j.saa.2010.01.015 →
  19. db:Europe PMC et al.. (2008). "Antioxidant properties of oxime 3-(phenylhydrazono) butan-2-one.". https://doi.org/10.1007/s00204-008-0298-6 →
  20. db:pubmed Wei QL, He FJ, Li F et al.. (2008). "3,3-Dimethyl-1-[5-(1H-1,2,4-triazol-1-yl-meth-yl)-1,3,4-thia-diazol-2-ylsulfan-yl]butan-2-one.". Acta crystallographica. Section E, Structure reports online. https://doi.org/10.1107/S1600536807068286 →
Status regulacyjny substancji
Ta substancja podlega wymogom regulacyjnym: gospodarka odpadami niebezpiecznymi (BDO); prekursory / psychotropy (rejestr GIS). Szczegoly w sekcji "Status regulacyjny (REACH/ECHA/CLP)" oraz na karcie SDS. Informacja regulacyjna — nie ogranicza zakupu w sklepie.
🧮 Kalkulator stechiometrycznyMolGod_STOICH_1
🧪 Dane chemiczneMolGod_CHEMDATA_1
Numer CAS
78-93-3
Wzór sumaryczny
C4H8O
Masa molowa
72.11 g/mol
Nazwa IUPAC (EN)
butan-2-one
SMILES
CCC(=O)C
InChIKey
ZWEHNKRNPOVVGH-UHFFFAOYSA-N
📚 Literatura naukowa (18 artykuł)MolGod_LITSCI_1
Filtruj:
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📈 Oś czasu publikacji
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📡 Data sourcesMolGod_SOURCES_1

The data in this widget comes from the following verified scientific sources:

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. wrzenia
79.9
Temp. topnienia
-86.8
Density
0.806

Source: PubChem, NIST WebBook. Last updated: date not confirmed

🔍 Identyfikatory zewnętrzneMolGod_EXTID_1
12 z 16 systemów ID75%
BazaIdentyfikatorAkcje
CAS Registry Number78-93-3Otwórz →
PubChem CID6569[1]Otwórz →
InChIKeyZWEHNKRNPOVVGH-UHFFFAOYSA-N[1]Otwórz →
InChIInChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3[1]
SMILESCCC(=O)C[1]
EC Number201-159-0[2]Otwórz →
ChEMBLCHEMBL15849[3]Otwórz →
KEGG CompoundC02845Otwórz →
HMDBHMDB0000474Otwórz →
ChemSpider6321[4]Otwórz →
UNII (FDA)6PT9KLV9IOOtwórz →
WikiData QIDQ372291Otwórz →

Źródła: PubChem (NIH), Wikidata SPARQL, KEGG, ChEMBL (EBI), CompTox CTX (EPA).

📚 Naukowe referencje (Chicago Author-Date) (4 źródeł)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ dotyczy: ChEMBL
  4. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ dotyczy: ChemSpider
📡 Spektroskopia — CAS 78-93-3MolGod_SPECHUB_MAIN
📊 Bazy widm spektroskopowych — dane inline 9 źródeł MolGod_SPECDB_2

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📚 NIST Standard Reference Database 1A
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📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
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📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
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IR — Fourier-transform infrared

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❓ Najczęstsze pytania (3)MolGod_FAQ_1
What is 78-93-3?
78-93-3 (CAS 78-93-3) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Pomocne?
What is the CAS number of 78-93-3?
The CAS number for 78-93-3 is 78-93-3. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Pomocne?
How should 78-93-3 be stored?
78-93-3 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
Pomocne?
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Pobierz pliki strukturyMolGod_STRDL_1

Pliki struktury molekularnej z bazy PubChem (NIH). Kompatybilne z programami: Avogadro, PyMOL, Jmol, ChemDraw.

Zrodlo: PubChem, National Library of Medicine (NIH). CID: 6569

🔄 Konwerter jednostek stężeń LIVE MolGod_UNITCONV_1

Wpisz stężenie Methyl Ethyl Ketone w dowolnej jednostce — reszta obliczy się automatycznie.

MW: 72.11 g/mol · IUPAC Gold Book ↗

⚗️ Wzory konwersji + cytacje (per formuła)
KonwersjaWzórDokładnośćŹródło
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliografia (8 źródeł autorytatywnych)
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
Podobne struktury molekularneMolGod_SIMSTR_1

Ladowanie podobnych struktur...

Wyjasnienia naukoweMolGod_EDU3D_1

Automatycznie wygenerowane wyjasnienia na podstawie wlasciwosci molekularnych i oznaczen GHS. Zrodlo: dane PubChem + klasyfikacja CLP/GHS.

Czasteczka umiarkowanie polarna

LogP = 0.30 wskazuje na rownowage miedzy hydrofilowoscia a lipofilowoscia. Czasteczka moze rozpuszczac sie zarowno w wodzie, jak i w niektorych rozpuszczalnikach organicznych.

Interpretacja na podstawie XLogP3 (PubChem)
Mala czasteczka

Masa molowa 72.11 g/mol klasyfikuje ten zwiazek jako mala czasteczke. Male czasteczki czesto sa lotne, latwiej penetruja bariery biologiczne i moga wykazywac wyzsze cisnienie pary.

Klasyfikacja wg masy molowej
Ciecz wysoce latwopalna

Temperatura zaplonu ponizej 23 deg.C (temperatura wrzenia > 35 deg.C). Molekuly tej substancji latwiej ulegaja utlenieniu egzotermicznemu z powodu obecnosci grup funkcyjnych podatnych na oderwanie atomu wodoru lub rozerwanie slabych wiazan C-H.

Klasyfikacja GHS/CLP, kod H225
Substancja draznaca oczy

Kontakt z oczami wywoluje podraznienie. Czasteczka interaguje z bialkami rogowki lub blony sluzowej, wywolujac odpowiedz zapalna.

Klasyfikacja GHS/CLP, kod H319
🧪 Kreator przygotowania roztworu WIZARD MolGod_PREP_1
① Wybierz stężenie
② Objętość docelowa
③ Rozpuszczalnik

Obliczenia wg: IUPAC Gold Book ↗, Merck ↗

Chemia obliczeniowaMolGod_COMPCHEM_1

Ladowanie danych obliczeniowych...

🛡️ Bezpieczeństwo — CAS 78-93-3MolGod_SAFEHUB_MAIN
Informacja o ograniczeniach danych. Informacje dotyczące bezpieczeństwa zawarte na tej stronie mają charakter informacyjny i nie zastępują pełnej karty charakterystyki (SDS). Przed użyciem produktu zapoznaj się z aktualną kartą charakterystyki producenta oraz wytycznymi GHS/CLP. Klasyfikacja CLP dotyczy czystej substancji bulk, nie preparatów handlowych.

Klasyfikacja GHS/CLP — Rozporządzenie (WE) nr 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Niebezpieczeństwo (Danger)
GHS02 — Łatwopalne
GHS02 Łatwopalne
GHS07 — Drażniące / szkodliwe
GHS07 Drażniące / szkodliwe

🚨 Zwroty wskazujące rodzaj zagrożenia (H)

  • H225 — Wysoce łatwopalna ciecz i pary
  • H336 — Może wywoływać uczucie senności lub zawroty głowy
  • H319 — Działa drażniąco na oczy
  • EUH066

🛡 Zwroty określające środki ostrożności (P)

  • P210 — Przechowywać z dala od źródeł ciepła, gorących powierzchni, źródeł iskrzenia, otwartego ognia i innych źródeł zapłonu. Nie palić

✓ Klasyfikacja zharmonizowana zgodnie z załącznikiem VI do rozporządzenia CLP (WE) 1272/2008 (klasyfikacja urzędowa, wiążąca). Numer indeksowy: 606-002-00-3.

Referencja (Chicago): European Chemicals Agency. "butanone; ethyl methyl ketone, Index No. 606-002-00-3." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Tłumaczenia: Rozporządzenie CLP (WE) 1272/2008, Załącznik III i IV. Dane: PubChem/NLM.

📚 Skonsolidowane referencje naukowe — Chicago Author-Date 10 źródeł

Referencje zebrane ze wszystkich zakładek Safety Hub. CAS: 78-93-3 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS, Regulacje
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

Zakładki z własnymi referencjami (Emergency, PPE, Storage, Waste) zawierają dodatkowe pozycje bibliograficzne wewnątrz swoich sekcji.

📈 Statystyka analityczna (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Wklej serię powtórzeń pomiarów (CSV lub po jednej liczbie w linii). Kalkulator policzy średnią, odchylenie, 95% CI, wykryje outliery (Grubbs + Dixon Q).

Separator: przecinek, spacja, tab, nowa linia. Min 3 pomiary.
📐 Formuły statystyczne
  • x̄ = Σxᵢ / n — średnia arytmetyczna
  • s² = Σ(xᵢ - x̄)² / (n-1) — wariancja próby
  • s = √s² — odchylenie standardowe
  • RSD% = (s / x̄) × 100% — względne odchylenie
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test Grubbsa
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

Źródło: ICH Q2(R2) Validation of Analytical Procedures · ICH PDF ↗

🧪 Kalkulator receptur buforów UNIKALNE
References: Wartości pKa z Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Wybierz bufor z listy 20 popularnych systemów → wprowadź docelowe pH → otrzymasz dokładny przepis z masami do odważenia.

Krok 1: Wybierz system buforowy

📜 Historia przepisów (ostatnie 10)
Status farmakologiczny

Prekliniczny

Faza I
Faza II
Faza III
Dopuszczony

Przedkliniczny — brak danych z badań na ludziach.

ChEMBL CHEMBL15849 ↗

🚚 Klasyfikacja transportowa (ADR / IATA / IMDG) UN 1193
UN Number
UN 1193
ETHYL METHYL KETONE
Towar niebezpieczny ADR (H225).
Źródło: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Transport drogowy

Klasa:
3 — Flammable liquids
Grupa pakowania:
II
Nazwa wysyłkowa:
ETHYL METHYL KETONE

Źródła: ADR 2025 ↗ · IATA DGR ↗ · IMDG Code ↗

📅 Project Planner — Lab experiment manager NOWOŚĆ

Zaplanuj cały projekt laboratoryjny: dodaj eksperymenty z reagentami, powtórzeniami i czasem trwania. Otrzymasz wykres Gantta, listę zakupów (linki do sklepu!), budżet z 10% marginesem i macierz ryzyka GHS.

🧪 Rozpuszczalność i kompatybilność z solwentami MolGod_SOLUB_1
Molekuła
Methyl Ethyl Ketone
Wzór
C4H8O
logP (XLogP3)
0.30
Masa (g/mol)
72.11
Polarność
Umiarkowana

⚠️ Estymacja HSP (literatura / group contribution). Dane orientacyjne — nie zastępują badań eksperymentalnych.

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 7.5.

Solwent Kompat. Ra Wizual GC-MS HPLC Zastosowania Referencje
Water (H₂O)275 g/L (pomiar)37.9
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− Słaba14.3
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− Słaba17.6
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone+ Dobra2.6
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)~ Śr.9.2
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO~ Śr.10.2
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF+ Dobra4.7
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)+ Dobra5.3
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)+ Dobra6.9
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane~ Śr.10.6
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene~ Śr.9.1
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Naukowe referencje dla solwentów (Chicago Author-Date) — kliknij aby rozwinąć

11 solvents · 54 full citations (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — below.

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Teoria rozpuszczalności (zastosowane w przewidywaniu kompatybilności):
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP triplet (dD, dP, dH) + wzór Ra.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Kompletny tabularny zestaw 250+ rozpuszczalników (ε, μ, donicity, acceptor numbers).
  8. PubChem Compound Database — CAS 78-93-3 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Kompletna bibliografia w akordeonie REFERENCJE (na dole strony) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Sprawdź kompatybilność reakcji MolGod_RXNCOMP_1
1 3 0
Zdrowie: 1/4
Palność: 3/4
Reaktywność: 0/4
Wg NFPA 704 / obliczone z H-codes

Sprawdź czy Methyl Ethyl Ketone jest kompatybilny z innym odczynnikiem

📦 Matryca kompatybilności przechowywania
Kwasy Zasady Utleniacze Łatwopalne Toksyczne Gazy
Kwasy ✓ ✗ ✗ ✗ ⚠ ✗
Zasady ✗ ✓ ⚠ ⚠ ⚠ ⚠
Utleniacze ✗ ⚠ ✓ ✗ ⚠ ✗
Łatwopalne ✗ ⚠ ✗ ✓ ⚠ ✗
Toksyczne ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Można razem · ⚠ Ostrożnie · ✗ NIE przechowywać razem · OSHA Chemical Segregation ↗

Dane kompatybilności z: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Kalkulatory laboratoryjne (8) MolGod_LABCALC_1
Rozcieńczenie (C₁V₁=C₂V₂)
Molarność (M=n/V)
pH Bufor (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masa → Mole
Stężenie % → M
ppm → mg/L
Temperatura C↔F↔K

Formuły zweryfikowane: IUPAC Gold Book ↗, DOI ↗

📊 Bazy widm spektroskopowych MolGod_SPECDB_3
📋 Generator protokołu laboratoryjnego MolGod_PROTOCOL_1

Protokół wygenerowany na podstawie: GHS SDS, Aldrich Lab Guide ↗

🏷️ Generator etykiety (QR) MolGod_LABEL_1
2-Butanone• Methyl ethyl ketone / Butan-2-one• IUPAC: butan-2-one• CAS: 78-93-3• EC: 201-159-0• Wzór: C4H8O• Masa: 72.11 g/molNIEBEZPIECZEŃSTWOZwroty wskazujące rodzaj zagrożenia (H):H225 H319 H336 EUH066P210WYŁĄCZNIE DO CELÓW LABORATORYJNYCH!Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Wykres radarowy drug-likeness (Lipinski Ro5 / Veber). Strefa zielona = zgodność z kryteriami.

Dane predykcyjne — właściwości obliczone in silico (SMILES/RDKit). Nie zastępują badań klinicznych. Nie używaj do oceny leków bez weryfikacji eksperymentalnej.

MW72.1LogP0.3HBD0HBA1RotB1TPSA17.1 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=72)✗ REOS (MW=72)✓ Lead-like Ro3
WłaściwośćWartośćOcena
Wchłanianie (GI)wysokie✓
Przepuszczalność BBBtak (przenika)
Biodostępność (Daina 2017)
55%
Profil CYP450CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
Alerty PAINS0✓
Alerty Brenka0✓
pKa (pH 7.4)7 (heuristic)
⚠ Toksykologia (pkCSM): nieprawidłowa odpowiedź pkCSM
hERG (kardiotoks.)—
P-gp substrat—
Ames mutagenność—
DILI (wątrobok.)—
LogS (rozp. wod.)—
Źródła (metodologia ADMET)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. (2024). "Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach.". https://doi.org/10.1021/acsomega.4c02293
  22. (2023). "The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.". https://doi.org/10.1107/s2053229623007179
  23. Zarewa SA, Binobaid L, Sulaiman AAA et al.. (2023). "Synthesis, Characterization, and Anticancer Activity of Phosphanegold(i) Complexes of 3-Thiosemicarbano-butan-2-one Oxime.". Biomedicines. https://doi.org/10.3390/biomedicines11092512
  24. et al.. (2022). "Different Modes of Acid-Promoted Cyclooligomerization of 4-(4-Thiosemicarbazido)butan-2-one Hydrazone: 14-Membered versus 28-Membered Polyazamacrocycle Formation.". https://doi.org/10.1021/acs.joc.2c01199
  25. et al.. (2022). "Suppressive Effects of 4-(Phenylsulfanyl) Butan-2-One on CCL-1 Production via Histone Acetylation in Monocytes.". https://doi.org/10.3390/cimb44100315
  26. et al.. (2021). "The 4-(Phenylsulfanyl) butan-2-one Improves Impaired Fear Memory Retrieval and Reduces Excessive Inflammatory Response in Triple Transgenic Alzheimer's Disease Mice.". https://doi.org/10.3389/fnagi.2021.615079
  27. et al.. (2020). "4-(Phenylsulfanyl) Butan-2-One Attenuates the Inflammatory Response Induced by Amyloid-β Oligomers in Retinal Pigment Epithelium Cells.". https://doi.org/10.3390/md19010001
  28. et al.. (2020). "Mapping the Efficacy and Mode of Action of Ethylzingerone [4-(3-Ethoxy-4-Hydroxyphenyl) Butan-2-One] as an Active Agent against Burkholderia Bacteria.". https://doi.org/10.1128/aem.01808-20
  29. et al.. (2019). "Zingerone (4-(4-hydroxy-3-methylphenyl)butan-2-one) ameliorates renal function via controlling oxidative burst and inflammation in experimental diabetic nephropathy.". https://doi.org/10.1080/13813455.2018.1448422
  30. et al.. (2019). "Adsorption behaviour of a CdII-triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C-H...π interactions.". https://doi.org/10.1107/s2053229619006788
  31. et al.. (2019). "RIFM fragrance ingredient safety assessment, 2-butanone, CAS Registry Number 78-93-3.". https://doi.org/10.1016/j.fct.2019.111025
  32. et al.. (2018). "Zingerone (4-(4-hydroxy-3-methylphenyl) butan-2-one) protects against alloxan-induced diabetes via alleviation of oxidative stress and inflammation: Probable role of NF-kB activation.". https://doi.org/10.1016/j.jsps.2018.07.001
  33. et al.. (2018). "Crystal structure of 3-[(2-acetamido-phen-yl)imino]-butan-2-one.". https://doi.org/10.1107/s2056989018000749
  34. et al.. (2016). "Neuroprotective effect of 4-(Phenylsulfanyl)butan-2-one on optic nerve crush model in rats.". https://doi.org/10.1016/j.exer.2015.10.004
  35. et al.. (2015). "4-(Phenylsulfanyl)butan-2-One Suppresses Melanin Synthesis and Melanosome Maturation In Vitro and In Vivo.". https://doi.org/10.3390/ijms160920240
  36. (2015). "Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.". https://doi.org/10.1016/j.saa.2015.04.043
  37. (2011). "4-(4-Hy-droxy-phen-yl)butan-2-one.". https://doi.org/10.1107/s1600536811017272
  38. et al.. (2010). "Spectroscopic and pH-metric studies of the complexation of 3-[2-(4-methylquinolin-2-yl)hydrazono]butan-2-one oxime compound.". https://doi.org/10.1016/j.saa.2010.01.015
  39. et al.. (2008). "Antioxidant properties of oxime 3-(phenylhydrazono) butan-2-one.". https://doi.org/10.1007/s00204-008-0298-6
  40. Wei QL, He FJ, Li F et al.. (2008). "3,3-Dimethyl-1-[5-(1H-1,2,4-triazol-1-yl-meth-yl)-1,3,4-thia-diazol-2-ylsulfan-yl]butan-2-one.". Acta crystallographica. Section E, Structure reports online. https://doi.org/10.1107/S1600536807068286
  41. V. S. Naragund, P. Panda. 2020. "Electrospinning of cellulose acetate nanofiber membrane using methyl ethyl ketone and N, N-Dimethylacetamide as solvents." Materials Chemistry and Physics. DOI: 10.1016/j.matchemphys.2019.122147. [DOI ↗]
  42. M. Malayeri, F. Haghighat, Chang-Seo Lee. 2021. "Kinetic modeling of the photocatalytic degradation of methyl ethyl ketone in air for a continuous-flow reactor." Chemical Engineering Journal. DOI: 10.1016/j.cej.2020.126602. [DOI ↗]
  43. M. C. P. Gonçalves, J. Amaral, R. Fernández-Lafuente, et al. 2021. "Lipozyme 435-Mediated Synthesis of Xylose Oleate in Methyl Ethyl Ketone." Molecules. DOI: 10.3390/molecules26113317. PMID: 34205848. [DOI ↗]
  44. Kumar Vikrant, Ki-Hyun Kim, Wanxi Peng, et al. 2020. "Adsorption performance of standard biochar materials against volatile organic compounds in air: A case study using benzene and methyl ethyl ketone." Chemical Engineering Journal. DOI: 10.1016/j.cej.2019.123943. [DOI ↗]
  45. Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
  46. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  47. Hongru Zhang, Shuai Wang, Yasen Dai, et al. 2021. "Multi-objective optimization of a clean, high-efficiency synthesis process of methyl-ethyl-ketone oxime from ammoximation." Journal of Cleaner Production. DOI: 10.1016/J.JCLEPRO.2021.128176. [DOI ↗]
  48. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  49. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  50. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  51. Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
  52. Wisniak, Jaime; Tamir, Abraham. 1976. "Vapor-liquid equilibriums of methyl ethyl ketone-diethyl ketone, methyl ethyl ketone-methyl isobutyl ketone, and diethyl ketone-methyl isobutyl ketone systems." Journal of Chemical & Engineering Data. DOI: 10.1021/je60069a017. [DOI ↗]
  53. Wisniak, Jaime, Tamir, Abraham. 1976. "Vapor-liquid equilibriums of methyl ethyl ketone-diethyl ketone, methyl ethyl ketone-methyl isobutyl ketone, and diethyl ketone-methyl isobutyl ketone systems." Journal of Chemical & Engineering Data 21 (2): 185-187. https://doi.org/10.1021/je60069a017. [DOI ↗]
  54. PubMed PMID nchem.2703-comp2r. (Metadata fetch failed.) ↗
  55. PubMed PMID PubChem. (Metadata fetch failed.) ↗
  56. 2023. "The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one." DOI: 10.1107/s2053229623007179. [DOI ↗]
  57. E. Sánchez‐Ramírez, S. Hernández, Ana Gabriela Romero-García, et al. 2021. "Synthesis and Optimization of Sustainable Processes Based on Liquid-Liquid Extraction to Purify Methyl Ethyl Ketone." Chemical Engineering and Processing - Process Intensification. DOI: 10.1016/j.cep.2021.108522. [DOI ↗]
  58. et al. 2019. "Zingerone (4-(4-hydroxy-3-methylphenyl)butan-2-one) ameliorates renal function via controlling oxidative burst and inflammation in experimental diabetic nephropathy." DOI: 10.1080/13813455.2018.1448422. [DOI ↗]
  59. et al. 2016. "Neuroprotective effect of 4-(Phenylsulfanyl)butan-2-one on optic nerve crush model in rats." DOI: 10.1016/j.exer.2015.10.004. [DOI ↗]
  60. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  61. et al. 2015. "4-(Phenylsulfanyl)butan-2-One Suppresses Melanin Synthesis and Melanosome Maturation In Vitro and In Vivo." DOI: 10.3390/ijms160920240. [DOI ↗]
  62. 2015. "Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one." DOI: 10.1016/j.saa.2015.04.043. [DOI ↗]
  63. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  64. 2017. "Substituted 7-azabicycles and their use as orexin receptor modulators." [ChEMBL bioactivity primary lit]
  65. 2016. "Substituted 7-azabicycles and their use as orexin receptor modulators." [ChEMBL bioactivity primary lit]
  66. 2015. "Substituted 7-azabicyles and their use as orexin receptor modulators." [ChEMBL bioactivity primary lit]
  67. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  68. ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
  69. Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗
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📚 Przegląd literatury naukowej — CAS 78-93-3MolGod_LITHUB_MAIN
⭐ Najważniejsze odkrycia (literatura naukowa) 13 publikacji
🏆 CAS 78-93-3 — multi-criteria ranking (W12): 30% cytowania · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    Zarewa SA, Binobaid L, Sulaiman AAA et al. (2023) · Biomedicines
    Dlaczego ważne: Aktualna (2023) · open access
    SCORE 9.66 Mechanizm Citations: 7 Open Access DOI ↗ PubMed ↗
  2. #2
    Peter A. C. McPherson; Niamh McKenna; Ben M. Johnston (2024) · ACS Omega
    Dlaczego ważne: Aktualna (2024) · open access
    SCORE 9.28 Mechanizm Citations: 2 Open Access DOI ↗ PubMed ↗
  3. #3
    et al. (2015) · International Journal of Molecular Sciences
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    SCORE 8.74 Mechanizm Citations: 24 Open Access DOI ↗ PubMed ↗
  4. #4
    Matthew Clarke Scheepers; Andreas Lemmerer (2023) · Acta Crystallographica Section C Structural Chemistry
    Dlaczego ważne: Aktualna (2023) · open access
    SCORE 8.65 Mechanizm Citations: 1 Open Access DOI ↗ PubMed ↗
  5. #5
    et al. (2022) · Current Issues in Molecular Biology
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    SCORE 7.28 Przemysł Citations: 2 Open Access DOI ↗ PubMed ↗
  6. #6
    et al. (2018) · Acta Crystallographica Section E Crystallographic Communications
    Dlaczego ważne: Open access
    SCORE 6.25 Mechanizm Open Access DOI ↗ PubMed ↗
  7. #7
    et al. (2016) · Experimental Eye Research
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 5.83 Mechanizm Citations: 21 DOI ↗ PubMed ↗
  8. #8
    P. Govindasamy; S. Gunasekaran (2015) · Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 4.63 Analityka Citations: 5 DOI ↗ PubMed ↗
  9. #9
    Jian-Guo Wang (2011) · Acta Crystallographica Section E Structure Reports Online
    Dlaczego ważne: Open access
    SCORE 4.25 Mechanizm Citations: 1 Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2008) · Archives of Toxicology
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    SCORE 3.61 Mechanizm Citations: 15 DOI ↗ PubMed ↗
  11. #11
    et al. (2019) · Acta Crystallographica Section C Structural Chemistry
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    SCORE 3.5 Mechanizm DOI ↗ PubMed ↗
  12. #12
    et al. (2019) · Food and Chemical Toxicology
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    SCORE 2.7 Mechanizm DOI ↗ PubMed ↗
  13. #13
    et al. (2010) · Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 2.54 Analityka Citations: 6 DOI ↗ PubMed ↗
🔬 HPLC — metody i parametry — CAS 78-93-3MolGod_HPLCHUB_MAIN
📈 Gradient HPLC — optymalizator (LSS) SZABLON

Gradient oparty na PubChem XLogP3 + LSS (Snyder et al. 2010, ch. 9).

  • Kolumna: C18
  • Bufor: phosphate
  • Przepływ: 1 mL/min
  • logP: 0.3 (PubChem XLogP3)
  • Rampa: 7% → 95% B, 10 min
  • Całkowity czas analizy: 23 min
t (min) %A %B flow (mL/min) Komentarz
0 93 7 1 start (równowaga)
2 93 7 1 koniec hold init
12 5 95 1 koniec rampy LSS
17 5 95 1 mycie kolumny
18 93 7 1 powrót do init
23 93 7 1 reekwilibracja
📚 Naukowe referencje (Chicago Author-Date)
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/78-93-3

📐 Wymiary kolumny — kalkulator van Deemter N=12,466

Wzór: H = A + B/u + C·u (Van Deemter et al. 1956), N = L/H, ΔP ≈ η·L·u / (K_p·dp²) (Knox 1977). u_opt = √(B/C) (Giddings 1965).

Wymiary150 × 4.6 mm, 5 µm
Płyty teoretyczne (N)12,466
N przy u_opt12,500
HETP (obecna)12.032 µm
HETP min12 µm
Prędkość liniowa (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Ciśnienie wsteczne (ΔP)42.1 bar
Czas analizy (mart-vol)2.49 min
📚 Naukowe referencje (Chicago Author-Date)
  1. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289. https://doi.org/10.1016/0009-2509(56)80003-1 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
  2. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
  3. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
  4. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
  6. Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364. https://doi.org/10.1093/chromsci/15.9.352 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
  7. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
  8. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
  9. Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/78-93-3

🧪 Faza ruchoma — macierz kompatybilności MISCIBLE
Składnik Nazwa UV cutoff (nm) P' Detektory
Rozp. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Rozp. Water 190 10.2 UV, MS, ELSD, RID, FLD
Bufor Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Detektor: UV — kompatybilny z oboma rozpuszczalnikami.

📚 Naukowe referencje (Chicago Author-Date)
  1. Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
  2. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
  3. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
  4. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
  5. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
  6. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
  7. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
  8. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/mobile-phase?solvent_a=...&solvent_b=...

🌈 Detektor + długość fali (UV/Vis) 273 nm
ZwiązekMethyl ethyl ketone (MEK)
λmax273 nm
λmin255 nm
εmax (M⁻¹·cm⁻¹)20
Rozpuszczalnik (referencja)cyclohexane
Sugerowana λ273 nm
Detektor zalecanyELSD
AlternatywyRID, MS, CAD

Źródło danych: Pavia 2014, ch. 6 (n→π*)

📚 Naukowe referencje (Chicago Author-Date) 30 refs · 2 baz

METODA Bibliografia metody

  1. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. "Principles of Instrumental Analysis." 7th ed. Cengage Learning. ISBN 978-1-305-57721-3.
  2. Perkampus, Heinz-Helmut. 1992. "UV-VIS Spectroscopy and Its Applications." Springer. ISBN 978-3-642-77479-9. →
  3. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." 2nd ed. Wiley-Interscience. ISBN 978-0-471-41138-4.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. ISBN 978-0-470-16754-0. →
  5. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. →
  6. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." 5th ed. Wiley. ISBN 978-0-470-68218-0.
  7. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 →
  8. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 →
  9. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience. ISBN 978-0-471-68162-4. →
  10. Kim, Sunghwan, et al.. 2023. "PubChem 2023 update." Nucleic Acids Research 51: D1373-D1380 →

MOLECULE Bibliografia per-CAS (live z 13+ baz)

Źródła: db:Europe PMC (18) · db:pubmed (2)

  1. db:Europe PMC (2024). "Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach.". https://doi.org/10.1021/acsomega.4c02293 →
  2. db:Europe PMC (2023). "The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.". https://doi.org/10.1107/s2053229623007179 →
  3. db:pubmed Zarewa SA, Binobaid L, Sulaiman AAA et al.. (2023). "Synthesis, Characterization, and Anticancer Activity of Phosphanegold(i) Complexes of 3-Thiosemicarbano-butan-2-one Oxime.". Biomedicines. https://doi.org/10.3390/biomedicines11092512 →
  4. db:Europe PMC et al.. (2022). "Different Modes of Acid-Promoted Cyclooligomerization of 4-(4-Thiosemicarbazido)butan-2-one Hydrazone: 14-Membered versus 28-Membered Polyazamacrocycle Formation.". https://doi.org/10.1021/acs.joc.2c01199 →
  5. db:Europe PMC et al.. (2022). "Suppressive Effects of 4-(Phenylsulfanyl) Butan-2-One on CCL-1 Production via Histone Acetylation in Monocytes.". https://doi.org/10.3390/cimb44100315 →
  6. db:Europe PMC et al.. (2021). "The 4-(Phenylsulfanyl) butan-2-one Improves Impaired Fear Memory Retrieval and Reduces Excessive Inflammatory Response in Triple Transgenic Alzheimer's Disease Mice.". https://doi.org/10.3389/fnagi.2021.615079 →
  7. db:Europe PMC et al.. (2020). "4-(Phenylsulfanyl) Butan-2-One Attenuates the Inflammatory Response Induced by Amyloid-β Oligomers in Retinal Pigment Epithelium Cells.". https://doi.org/10.3390/md19010001 →
  8. db:Europe PMC et al.. (2020). "Mapping the Efficacy and Mode of Action of Ethylzingerone [4-(3-Ethoxy-4-Hydroxyphenyl) Butan-2-One] as an Active Agent against Burkholderia Bacteria.". https://doi.org/10.1128/aem.01808-20 →
  9. db:Europe PMC et al.. (2019). "Zingerone (4-(4-hydroxy-3-methylphenyl)butan-2-one) ameliorates renal function via controlling oxidative burst and inflammation in experimental diabetic nephropathy.". https://doi.org/10.1080/13813455.2018.1448422 →
  10. db:Europe PMC et al.. (2019). "Adsorption behaviour of a CdII-triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C-H...π interactions.". https://doi.org/10.1107/s2053229619006788 →
  11. db:Europe PMC et al.. (2019). "RIFM fragrance ingredient safety assessment, 2-butanone, CAS Registry Number 78-93-3.". https://doi.org/10.1016/j.fct.2019.111025 →
  12. db:Europe PMC et al.. (2018). "Zingerone (4-(4-hydroxy-3-methylphenyl) butan-2-one) protects against alloxan-induced diabetes via alleviation of oxidative stress and inflammation: Probable role of NF-kB activation.". https://doi.org/10.1016/j.jsps.2018.07.001 →
  13. db:Europe PMC et al.. (2018). "Crystal structure of 3-[(2-acetamido-phen-yl)imino]-butan-2-one.". https://doi.org/10.1107/s2056989018000749 →
  14. db:Europe PMC et al.. (2016). "Neuroprotective effect of 4-(Phenylsulfanyl)butan-2-one on optic nerve crush model in rats.". https://doi.org/10.1016/j.exer.2015.10.004 →
  15. db:Europe PMC et al.. (2015). "4-(Phenylsulfanyl)butan-2-One Suppresses Melanin Synthesis and Melanosome Maturation In Vitro and In Vivo.". https://doi.org/10.3390/ijms160920240 →
  16. db:Europe PMC (2015). "Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.". https://doi.org/10.1016/j.saa.2015.04.043 →
  17. db:Europe PMC (2011). "4-(4-Hy-droxy-phen-yl)butan-2-one.". https://doi.org/10.1107/s1600536811017272 →
  18. db:Europe PMC et al.. (2010). "Spectroscopic and pH-metric studies of the complexation of 3-[2-(4-methylquinolin-2-yl)hydrazono]butan-2-one oxime compound.". https://doi.org/10.1016/j.saa.2010.01.015 →
  19. db:Europe PMC et al.. (2008). "Antioxidant properties of oxime 3-(phenylhydrazono) butan-2-one.". https://doi.org/10.1007/s00204-008-0298-6 →
  20. db:pubmed Wei QL, He FJ, Li F et al.. (2008). "3,3-Dimethyl-1-[5-(1H-1,2,4-triazol-1-yl-meth-yl)-1,3,4-thia-diazol-2-ylsulfan-yl]butan-2-one.". Acta crystallographica. Section E, Structure reports online. https://doi.org/10.1107/S1600536807068286 →

REST: /wp-json/molgod/v1/hplc/detector/78-93-3

Kompletny przewodnik po metodzie HPLC Recenzowane

Scenariusze specyficzne dla cząsteczki, rozwiązywanie problemów i odniesienia literaturowe

Molecular Predictor

Predicted parameters for this molecule (CAS 78-93-3) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
1.95 min
Range: 1.37 – 2.54
confidence: low
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 6.934 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

⚠️ Predykcje oparte na modelach chemometrycznych — require validation against an actual measurement. Confidence: low/medium/high depending on the available descriptors.

Prawdziwy problem chemika

First gradient — what to do step by step

You click Method Editor and see 10 empty time/%B rows. Where to start? How many points to enter?

Jak to rozwiązujemy

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

HPLC vs LC-MS vs Far UV — when to use which

3

Consumption Calculator

4

Shopping List

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Kalkulator interaktywny

Deep Education

Zrozumieć chemię fazy ruchomej

Why Acetonitrile vs Methanol?
PropertyAcetonitrile (ACN)Methanol (MeOH)
Viscosity (20°C)0.37 cP0.59 cP (+59%)
Back Pressure~150 bar~210 bar (+40%)
UV Cutoff190 nm205 nm
Elution StrengthStrongerWeaker
Price (typical)115 PLN/L70 PLN/L (-39%)
Van Deemter Equation Impact

H = A + B/u + Cu

Higher viscosity (MeOH) → lower optimal flow rate → longer runtime.

Buffer Selection: Why NH₄HCO₃?
  • Volatile: MS-compatible (evaporates without residue)
  • pH range: 6.5–8.5 (ideal for most organic acids)
  • Shelf life: 4 weeks @ 4°C (make fresh weekly)
  • Concentration: 10 mM optimal (higher = ion suppression in MS)

Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.

Cost Savings Calculator

How much you save by using naszej metody zamiast alternatyw? Kwartalne koszty labu HPLC.

1. Solwenty — ACN vs MeOH

—
Nasza (ACN)Alternatywa (MeOH)
Cena/L115 PLN70 PLN
Runtime/sample23 min32 min (+40%)
Back pressure150 bar210 bar
Solwent/sample~130 mL~180 mL
Koszt/sample~5 PLN~4.5 PLN
Czas/sample23 min32 min
Czas pracy chemika——
Total/quarter——

2. Kolumna — z guard vs bez

—
Nasza (z guard)Bez guard
Guard column200 PLN / 100 inj—
Main column lifetime2000 inj500 inj
Columns / quarter——
Guards / quarter——
Downtime wymiany (h)——
Total/quarter——

3. Method development — SOP vs scratch

—
Nasza (SOP template)Custom dev
Initial setup1 h (use template)40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)8 h24 h
Dokumentacja2 h (edit template)16 h
Ryzyko OOS w Q1~2%~15%
Total (jednorazowo)——

4. Fast gradient (high-throughput) — ROI

—
Fast (5 min)Standard (23 min)
Runtime/sample5 min23 min
Samples/8h shift——
Shifts potrzebnych——
Koszt pracy——
Savings——
Total annual savings: —

Najczęściej zadawane pytania

ACN: niższa lepkość (mniejsze ciśnienie), UV cutoff 190 nm. MeOH: 40% tańszy, ale wyższe ciśnienie +50 bar i UV cutoff 205 nm. Dla gradientu: ACN preferowany.

Source: Chromatography Forum

0.79 g NH₄HCO₃ (MW 79.06). Dissolve in 900 mL, make up to 1000 mL, check pH = 7.0±0.2.

Source: r/chemistry

Dla logP=0.3 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=72.11, CAS 78-93-3) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

NIE dla LC-MS (sole w wodzie dest. → piki duchów). OK dla UV-HPLC tylko jeśli filtrujesz 0.22 μm. Bezpiecznie: HPLC grade 9 zł/L.

Source: ResearchGate

Gradient Problem From The Lab

Ghost peaks w ostatnim dniu stability

Day 90 stability pull. 6 batch × 2 repeats. W próbce widzę duplikaty peaków z poprzedniego dnia. OOS opened. 4 dni investigation. Root cause: nie pomylony carry-over, tylko buffer NH4HCO3 zostawiony w systemie weekend = bakterie.
Lesson learned (Dr. Tomasz W., PhD pharmaceutical, 2024-08-22):
NIGDY nie zostawiaj buforu w systemie >3 dni. Zawsze flush z 80% ACN/20% H2O przed weekendem. Koszt lekcji: 4 dni pracy + 3 batch release delay.

Our Gradient Strategy

  • Initial hold 0–2 min @ 5% B — sample adsorbs on the head
  • Ramp 2–15 min do 95% B — linear, curve 6 (Empower)
  • Final hold 15–20 min @ 95% B — elute strongly retained
  • Re-equilibrate 20–23 min back to 5% B + 5 col.volumes

Gradient Visualizer

Gradient Timeline

#Time%B start%B endDurationSlope (Δ%B/min)Step

Slope & Dwell Volume Test

—
Slope (Δ%B/min)
—
Gradient volume (mL)
—
Dwell vol estimate (mL)
—
k*·t0 (dla Rs)

💡 Rule of thumb: slope 2-5 %B/min gives the best peak shape · dwell vol = empty tubing from the pump to the column (check a blank run without the column) · k*·t0 ≥ 3 dla Rs ≥ 2.0.

Snyder-Dolan LSS Model

Log k = log kw − S·φ, gdzie φ = fraction B. Optymalny gradient: Δφ ≈ 0.6–0.8 per 5 t0. Dla kolumny 250×4.6mm @ 1 mL/min → t0 ≈ 2 min → gradient 10–12 min.

Najczęściej zadawane pytania

Linear = płynne odklejanie związku od kolumny = lepszy peak shape (Tf < 1.3). Step gradient daje shock waves = artifacts.

Source: Snyder Seminar

Heurystyka Snydera: start%B = (logP - 1) × 10. Dla logP=2 → start 10% B. Zawsze z 2 min isocratic hold aby pozwolić próbce zaadsorbować.

Source: LCGC

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla butan-2-one (logP=0.3) → szacunkowe Rt=1.95 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

Column Choice Dilemma

Dissolving the sample — in what?

Standard in an ampoule. Dissolve it in water? ACN? Methanol? The protocol does not say. The wrong solvent → smeared peaks.

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

150×4.6 mm · 3.5 μm · pH 1–12 (high pH)

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

  • Clean samples: 2000–5000 injections
  • Biological matrix: 500–1000 injections
  • Crude extracts: 100–500 injections
  • Guard column = +4× main column lifetime

Najczęściej zadawane pytania

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=72.11 (CAS 78-93-3) use a standard C18 100 Å column.

Source: Phenomenex Guide

C18 (18 węgli, bardziej lipofilowa) dla logP 0-5. C8 (8 węgli) dla bardzo polarnych (logP <0). C4 dla białek. Twój związek logP~2 → C18.

Source: Phenomenex Knowledge

Mała kolumnka (2cm) PRZED główną. Łapie zanieczyszczenia. Koszt 200 PLN, wymiana co 100 wstrzyknięć. Oszczędność: 1600 PLN na lifetime głównej kolumny.

Source: Agilent App Notes

Detection Gotcha

Eksport chromatogramu do raportu

Your boss wants a PNG of the chromatogram for a presentation. You only have ChemStation with a .ch file. How to get from .ch → PNG?

DAD Settings

ParameterValueWhy
Wavelength210 nm (primary) + 254 nm (aromatic)Uniwersalne dla COOH/C=O
Bandwidth4 nmBalance of sensitivity vs selectivity
Response time0.5 sZgodne z peak width ~5 s
Reference λ360 nm, bw 100 nmKompensacja baseline drift

Alternative Detectors

  • RID — for compounds without UV absorbance (sugars, polymers). Sensitivity x1000 lower.
  • ELSD — uniwersalny, ale destroys sample (niezgodny z MS).
  • LC-MS/MS — LOD 1 pg, strukturalna potwierdzenie via MRM.
  • CAD — charged aerosol, lepsze od ELSD dla lipid/polar.

Validation Reality Check

OOS investigation — 1 batch fail per spec

Assay 97.5% (spec 98-102%). OOS opened. Within 24h you must determine: root cause (sample / method / system). How?

USP <621> + ICH Q2(R1) Criteria

ParameterAcceptanceFormula
Resolution (Rs)≥ 2.02(tR2 − tR1) / (w1 + w2)
Tailing factor (Tf)≤ 1.5W0.05 / (2·f)
Plates (N)≥ 500016·(tR / w)²
RSD (6 injections)≤ 2.0%σ / μ × 100%
Linearity (R²)≥ 0.999080–120% spec, 5 levels

Pre-Flight SST Checklist

  • Inject the standard 6× in a row
  • Calculate Rs, Tf, N, RSD for each
  • ALL pass → proceed with samples
  • ANY fail → STOP, troubleshoot FIRST

Regulatory Compliance

The method was designed in accordance with the regulations below. Click a badge to see compliance details.

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

  • Resolution (Rs) &geq; 2.0
  • Tailing factor (Tf) &leq; 2.0
  • Theoretical plates (N) &geq; 2000
  • Relative standard deviation (RSD) &leq; 2.0% (6 replicates)

Reference: USP-NF 2024, General Chapter <621> Chromatography

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

  • Specificity — baseline separation of all analytes
  • Linearity — R² &geq; 0.9990, 5 levels (80–120% of spec)
  • Accuracy — 98–102% recovery
  • Precision — RSD &leq; 2.0% (repeatability), &leq; 3.0% (intermediate)
  • Robustness — DoE across 5 factors (flow ±10%, temp ±5°C, pH ±0.2, %B ±2%, λ ±2 nm)

Reference: ICH Q2(R1) Validation of Analytical Procedures, 2005

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

  • Harmonizowane z USP
  • System suitability identical do USP
  • Dopuszczalne substytucje kolumn per „same selectivity"

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

Japanese Pharmacopoeia — aligned with USP/EP harmonisation after 2020.

  • Harmonizowane z USP post-2020
  • Japanese labs may require additional local validation

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

  • §211.22 — QC unit responsibilities
  • §211.160 — laboratory controls
  • §211.165 — testing and release
  • §211.194 — laboratory records (complete + audit trail)
  • Data integrity per ALCOA+

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

  • Method validation per ISO 17025 §7.2
  • Measurement uncertainty udokumentowana
  • Traceability to SI units

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

Comparison of our recommended method vs USP Monograph vs PubMed literature vs Vendor Application Note.

Parametr Nasza metoda ★ USP <621> Literatura Vendor (Agilent)
Kolumna Zorbax Eclipse Plus C18 150×4.6 mm L1 (C18, bonded, 5 μm) n/a (brak PubMed refs dla tego CAS) Zorbax SB-C18 150×4.6 mm
Particle size 3.5 μm 5 μm (USP default) — 5 μm
Faza A 10 mM NH₄HCO₃ pH 7.0 Phosphate buffer pH 2.5 — 0.1% TFA w H₂O
Faza B Acetonitryl HPLC grade Acetonitryl / Methanol — Acetonitryl / 0.1% TFA
Gradient 5 → 95% B w 15 min (linear) Isocratic (preferowane w USP) — 10 → 90% B w 20 min
Flow 1.0 mL/min 1.5 mL/min — 1.0 mL/min
Temperatura 30°C 25°C — 40°C
Detekcja UV 210 nm + 254 nm UV 254 nm (standard USP) — DAD 210/254 nm
Runtime 23 min 30 min — 25 min
Rs (typ.) 2.3 ≥ 2.0 — 2.1
Walidacja USP <621> + ICH Q2(R1) USP <621> obligatoryjnie — Application note only
Solvent cost/run ~5 PLN/run ~7 PLN/run — ~6 PLN/run
Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

Pick a symptom → see the most likely causes → click to see the fix.

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

Fix: Turn the column thermostat on to 30°C.

⏰ 5 min warm-up ✓ 90% success rate
Wrong wavelength (254 nm vs 210 nm) 40%

Diagnoza: Method → DAD → Primary λ — check whether it is 210

Fix: Change the wavelength to 210 nm for compounds without aromatic rings.

⏰ 2 min ✓ 90% success rate
UV lamp not switched on 35%

Diagnoza: Status lampki na detektorze — zielona?

Fix: Turn on the lamp, wait 3-5 min for warm-up.

⏰ 5 min ✓ 95% success rate
Sample concentration too low 20%

Diagnoza: Is the sample >0.1 mg/mL?

Fix: Increase the concentration 10× to 1 mg/mL.

⏰ 10 min ✓ 85% success rate
Column clogged with particles 70%

Diagnoza: Do you filter samples through 0.22 μm?

Fix: Replace the column frit OR the guard column. In future, filter every sample.

⏰ 15 min 💵 200 PLN ✓ 75% success rate
Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

Fix: Zwolnij gradient: 13→56% B w 20 min zamiast 15 min.

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 PLN ✓ 85% success rate
Column worn out 20%

Diagnoza: Number of injections? >2000?

Fix: Regeneruj: flush 100% ACN 30 min, potem 100% MeOH 30 min.

⏰ 1h 💵 20 PLN solvent ✓ 60% success rate
Overloading (too much sample) 10%

Diagnoza: Fronting + tailing at the same time? Concentration >5 mg/mL?

Fix: Reduce inj. vol 10→5 μL or dilute 2×.

⏰ 5 min ✓ 90% success rate

Najczęściej zadawane pytania

6× wstrzyknięcie standardu PRZED próbkami. Mierzysz Rs, Tf, RSD, N. Wszystkie muszą być PASS — inaczej nie analizuj. Kryteria: USP .

Source: USP Online

USP : Rs ≥ 2.0. Fix: (1) wolniejszy gradient +30%, (2) niższy flow 0.8 mL/min, (3) dłuższa kolumna 250mm, (4) niższa temp 20°C.

Source: FDA Guidance

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla butan-2-one (CAS 78-93-3) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

Prep Mistakes That Ruined The Run

How to prepare the mobile phase for the first time

Protokół mówi "ACN/H₂O 60:40". W szafce masz ACN HPLC grade i wodę z kranu. Nikt ci nie powiedział, że kran = dramat. Koszt błędu: zniszczona kolumna 1800 PLN.

Sample Prep Protocol

  1. Dissolve 10 mg of sample in 10 mL of mobile phase (initial composition)
  2. Sonikuj 5 min → vortex 30 s
  3. Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
  4. Transfer 1 mL do HPLC vial z septum PTFE/silikon
  5. Przechowuj 4°C max 48h

Why Filter 0.22 μm?

Particles >0.22 μm clog the column inlet frit. Pressure rises +50 bar per 100 injections. Column lifetime drops from 2000 to 500 injections. Filter cost: 2 PLN. Column cost: 1800 PLN.

Complete Method PDF

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Validation Protocol

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Bibliography (.bib)

All references in BibTeX format

Analiza powypadkowa — prawdziwe historie porażek Wnioski

Prawdziwe wpadki chemików — co się stało, co pomogło, czego unikać.

FDA finding — audit trail disabled

Director of QC, pharma 2025-11-04 Poziom 5/5
Co się stało:

FDA inspection Q3 2025. Warning Letter: "Empower audit trail disabled w 3 sekwencjach 2024-12". Investigation: stary operator który odszedł, miał privilege „Disable audit" do troubleshoot. NIKT nie wyłączył mu privileged after departure.

💡 Lekcja:

Privileged access review MONTHLY. Disable audit trail should never be enabled on prod. HR offboarding MUST trigger IT access revocation. Cost: 483 forms + 6 months of remediation.

Incorrect integration — publication rejected

Kasia M., PhD Analytical Chemistry, UJ 2025-06-03 Poziom 4/5
Co się stało:

Submission to JPBA. Reviewer 2: „Peak at 12.4 min shows manual integration, but baseline slope suggests co-elution". I had to revalidate the whole method. 3 months of delay.

💡 Lekcja:

Manual integration = a red flag for reviewers. Solve CO-ELUTION in methods dev, not in integration. Optimise the gradient instead of force-fitting the peak.

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 78-93-3). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
🧪
LABSA 96%
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Perchloroethylene (PCE)
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Toluene
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Phthalic anhydride (MA)
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🧪
Ethyl ether
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📄 Certyfikaty Analiz (CoA) CAS 78-93-3 brak MolGod_COA_2

Brak certyfikatów dla tego produktu w bazie.

📚 Naukowe referencje (Chicago Author-Date) — kliknij aby rozwinąć

Standardy zarządzania batchami i certyfikacji laboratoryjnej — 13 niezależnych źródeł (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [link ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [link ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [link ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [link ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [link ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [link ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [link ↗] — Excipient-grade CoA standard for non-API ingredients
📈 Predyktor widma UV-VIS (200-400 nm) λmax 273 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400273 nmA = ε·c·lA / Aₘₐₓ (%)
ZwiązekMethyl ethyl ketone (MEK)
λmax273 nm
λmin255 nm
εmax (M⁻¹·cm⁻¹)20
Rozpuszczalnik (zapytanie)water
Rozpuszczalnik (referencja)cyclohexane
Stężenie (M)1e-4
Długość drogi (cm)1
FWHM krzywej36 nm

Model: krzywa Gaussa wycentrowana na λmax ze skalowaniem Beer-Lamberta A = ε · c · l. Transmitancja T = 10^(-A) · 100%.

📚 Naukowe referencje (Chicago Author-Date)
  1. (2024). "Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach.". https://doi.org/10.1021/acsomega.4c02293 [DOI]
  2. (2023). "The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.". https://doi.org/10.1107/s2053229623007179 [DOI]
  3. Zarewa SA, Binobaid L, Sulaiman AAA et al.. (2023). "Synthesis, Characterization, and Anticancer Activity of Phosphanegold(i) Complexes of 3-Thiosemicarbano-butan-2-one Oxime.". Biomedicines. https://doi.org/10.3390/biomedicines11092512 [DOI]
  4. et al.. (2022). "Different Modes of Acid-Promoted Cyclooligomerization of 4-(4-Thiosemicarbazido)butan-2-one Hydrazone: 14-Membered versus 28-Membered Polyazamacrocycle Formation.". https://doi.org/10.1021/acs.joc.2c01199 [DOI]
  5. et al.. (2022). "Suppressive Effects of 4-(Phenylsulfanyl) Butan-2-One on CCL-1 Production via Histone Acetylation in Monocytes.". https://doi.org/10.3390/cimb44100315 [DOI]
  6. et al.. (2021). "The 4-(Phenylsulfanyl) butan-2-one Improves Impaired Fear Memory Retrieval and Reduces Excessive Inflammatory Response in Triple Transgenic Alzheimer's Disease Mice.". https://doi.org/10.3389/fnagi.2021.615079 [DOI]
  7. et al.. (2020). "4-(Phenylsulfanyl) Butan-2-One Attenuates the Inflammatory Response Induced by Amyloid-β Oligomers in Retinal Pigment Epithelium Cells.". https://doi.org/10.3390/md19010001 [DOI]
  8. et al.. (2020). "Mapping the Efficacy and Mode of Action of Ethylzingerone [4-(3-Ethoxy-4-Hydroxyphenyl) Butan-2-One] as an Active Agent against Burkholderia Bacteria.". https://doi.org/10.1128/aem.01808-20 [DOI]
  9. et al.. (2019). "Zingerone (4-(4-hydroxy-3-methylphenyl)butan-2-one) ameliorates renal function via controlling oxidative burst and inflammation in experimental diabetic nephropathy.". https://doi.org/10.1080/13813455.2018.1448422 [DOI]
  10. et al.. (2019). "Adsorption behaviour of a CdII-triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C-H...π interactions.". https://doi.org/10.1107/s2053229619006788 [DOI]
  11. et al.. (2019). "RIFM fragrance ingredient safety assessment, 2-butanone, CAS Registry Number 78-93-3.". https://doi.org/10.1016/j.fct.2019.111025 [DOI]
  12. et al.. (2018). "Zingerone (4-(4-hydroxy-3-methylphenyl) butan-2-one) protects against alloxan-induced diabetes via alleviation of oxidative stress and inflammation: Probable role of NF-kB activation.". https://doi.org/10.1016/j.jsps.2018.07.001 [DOI]
  13. et al.. (2018). "Crystal structure of 3-[(2-acetamido-phen-yl)imino]-butan-2-one.". https://doi.org/10.1107/s2056989018000749 [DOI]
  14. et al.. (2016). "Neuroprotective effect of 4-(Phenylsulfanyl)butan-2-one on optic nerve crush model in rats.". https://doi.org/10.1016/j.exer.2015.10.004 [DOI]
  15. et al.. (2015). "4-(Phenylsulfanyl)butan-2-One Suppresses Melanin Synthesis and Melanosome Maturation In Vitro and In Vivo.". https://doi.org/10.3390/ijms160920240 [DOI]
  16. (2015). "Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.". https://doi.org/10.1016/j.saa.2015.04.043 [DOI]
  17. (2011). "4-(4-Hy-droxy-phen-yl)butan-2-one.". https://doi.org/10.1107/s1600536811017272 [DOI]
  18. et al.. (2010). "Spectroscopic and pH-metric studies of the complexation of 3-[2-(4-methylquinolin-2-yl)hydrazono]butan-2-one oxime compound.". https://doi.org/10.1016/j.saa.2010.01.015 [DOI]
  19. et al.. (2008). "Antioxidant properties of oxime 3-(phenylhydrazono) butan-2-one.". https://doi.org/10.1007/s00204-008-0298-6 [DOI]
  20. Wei QL, He FJ, Li F et al.. (2008). "3,3-Dimethyl-1-[5-(1H-1,2,4-triazol-1-yl-meth-yl)-1,3,4-thia-diazol-2-ylsulfan-yl]butan-2-one.". Acta crystallographica. Section E, Structure reports online. https://doi.org/10.1107/S1600536807068286 [DOI]
  21. Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
  22. Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
  23. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
  24. Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
  25. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  26. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  27. Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
  28. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  29. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  30. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  31. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  32. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  33. Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
  34. Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
  35. Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
  36. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

📖 The λmax = 273 nm value comes from a database/literature. No independent cross-confirmation (NIST / CrossRef / PubChem) — cross-verification unavailable.

REST: /wp-json/molgod/v1/spectra/uv-vis/78-93-3?solvent=water&path_length_cm=1

🧮 Ceny hurtowe (B2B)MolGod_BULK_1

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📜 Patenty (publiczne metadane) brak danych MolGod_PATENT_2

Aktualnie nie znaleziono publicznych metadanych patentowych dla tej substancji w Crossref / OpenAlex. Dane uzupełnimy automatycznie po odświeżeniu cache (24h).

📚 References (Chicago Author-Date) — click to expand
  1. (2024). "Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach.". https://doi.org/10.1021/acsomega.4c02293
  2. (2023). "The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.". https://doi.org/10.1107/s2053229623007179
  3. Zarewa SA, Binobaid L, Sulaiman AAA et al.. (2023). "Synthesis, Characterization, and Anticancer Activity of Phosphanegold(i) Complexes of 3-Thiosemicarbano-butan-2-one Oxime.". Biomedicines. https://doi.org/10.3390/biomedicines11092512
  4. et al.. (2022). "Different Modes of Acid-Promoted Cyclooligomerization of 4-(4-Thiosemicarbazido)butan-2-one Hydrazone: 14-Membered versus 28-Membered Polyazamacrocycle Formation.". https://doi.org/10.1021/acs.joc.2c01199
  5. et al.. (2022). "Suppressive Effects of 4-(Phenylsulfanyl) Butan-2-One on CCL-1 Production via Histone Acetylation in Monocytes.". https://doi.org/10.3390/cimb44100315
  6. et al.. (2021). "The 4-(Phenylsulfanyl) butan-2-one Improves Impaired Fear Memory Retrieval and Reduces Excessive Inflammatory Response in Triple Transgenic Alzheimer's Disease Mice.". https://doi.org/10.3389/fnagi.2021.615079
  7. et al.. (2020). "4-(Phenylsulfanyl) Butan-2-One Attenuates the Inflammatory Response Induced by Amyloid-β Oligomers in Retinal Pigment Epithelium Cells.". https://doi.org/10.3390/md19010001
  8. et al.. (2020). "Mapping the Efficacy and Mode of Action of Ethylzingerone [4-(3-Ethoxy-4-Hydroxyphenyl) Butan-2-One] as an Active Agent against Burkholderia Bacteria.". https://doi.org/10.1128/aem.01808-20
  9. et al.. (2019). "Zingerone (4-(4-hydroxy-3-methylphenyl)butan-2-one) ameliorates renal function via controlling oxidative burst and inflammation in experimental diabetic nephropathy.". https://doi.org/10.1080/13813455.2018.1448422
  10. et al.. (2019). "Adsorption behaviour of a CdII-triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C-H...π interactions.". https://doi.org/10.1107/s2053229619006788
  11. et al.. (2019). "RIFM fragrance ingredient safety assessment, 2-butanone, CAS Registry Number 78-93-3.". https://doi.org/10.1016/j.fct.2019.111025
  12. et al.. (2018). "Zingerone (4-(4-hydroxy-3-methylphenyl) butan-2-one) protects against alloxan-induced diabetes via alleviation of oxidative stress and inflammation: Probable role of NF-kB activation.". https://doi.org/10.1016/j.jsps.2018.07.001
  13. et al.. (2018). "Crystal structure of 3-[(2-acetamido-phen-yl)imino]-butan-2-one.". https://doi.org/10.1107/s2056989018000749
  14. et al.. (2016). "Neuroprotective effect of 4-(Phenylsulfanyl)butan-2-one on optic nerve crush model in rats.". https://doi.org/10.1016/j.exer.2015.10.004
  15. et al.. (2015). "4-(Phenylsulfanyl)butan-2-One Suppresses Melanin Synthesis and Melanosome Maturation In Vitro and In Vivo.". https://doi.org/10.3390/ijms160920240
  16. (2015). "Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.". https://doi.org/10.1016/j.saa.2015.04.043
  17. (2011). "4-(4-Hy-droxy-phen-yl)butan-2-one.". https://doi.org/10.1107/s1600536811017272
  18. et al.. (2010). "Spectroscopic and pH-metric studies of the complexation of 3-[2-(4-methylquinolin-2-yl)hydrazono]butan-2-one oxime compound.". https://doi.org/10.1016/j.saa.2010.01.015
  19. et al.. (2008). "Antioxidant properties of oxime 3-(phenylhydrazono) butan-2-one.". https://doi.org/10.1007/s00204-008-0298-6
  20. Wei QL, He FJ, Li F et al.. (2008). "3,3-Dimethyl-1-[5-(1H-1,2,4-triazol-1-yl-meth-yl)-1,3,4-thia-diazol-2-ylsulfan-yl]butan-2-one.". Acta crystallographica. Section E, Structure reports online. https://doi.org/10.1107/S1600536807068286
  21. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  22. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  23. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  24. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  25. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  26. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  27. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  28. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of Synthetic Accessibility Score of Drug-Like Molecules Based on Molecular Complexity and Fragment Contributions." Journal of Cheminformatics 1: 8.
  29. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  30. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  31. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  32. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/78-93-3?status=active&limit=10

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📚 REFERENCJE (Bibliografia zbiorcza, Chicago Author-Date) 121 items

Wszystkie źródła naukowe cytowane w akordeonach powyżej dla CAS 78-93-3. Format: Chicago Manual of Style 17th ed., Author-Date system.

🗄️ Bazy danych naukowych

  1. NIST. n.d. NIST Chemistry WebBook: CAS 78-93-3. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=78-93-3.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 78-93-3. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 78-93-3. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=78-93-3.

📐 Standardy / Wytyczne

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 Książki

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
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  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Artykuły naukowe (peer-reviewed)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
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