Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
[email protected] · +86 186 5620 1888
Eapearl Chemical

2-Butanone

MEK

CAS 78-93-3 EC 201-159-0 C4H8O Precursor CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v1 · 22.09.2026

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.

Related products

🧬 3D-molecuulvisualisator
Molecuul laden...
3D-model Methyl Ethyl Ketone, CAS 78-93-3, molecuulformule C4H8O, molaire massa 72.11 g/mol

Gegevens overgenomen uit regelgevende registers en vakliteratuur, met vermelding van bron en editie. Zij vervangen niet het veiligheidsinformatieblad van de leverancier. Velden zonder vastgelegde bron zijn als zodanig gemarkeerd.

📊 Fysisch-chemische gegevens — CAS 78-93-3MolGod_PROPHUB_MAIN
📊 Fysisch-chemische eigenschappen

Snel overzicht

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

Gedetailleerde eigenschappen

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

Eigenschap Waarde Eenheid Condities Bron
Brekingsindex (nD) 1.3788[1] 20 °C, D-line Reid, Prausnitz, Poling 4th ed. (1987)
🔬 Geavanceerde eigenschappen

Chemische identificatoren

SMILES: CCC(=O)C

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

Laatst bijgewerkt: niet bevestigd

📚 Wetenschappelijke referenties (Chicago Author-Date) (1 bronnen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Brekingsindex (nD)
Chemisch overzicht: Methyl Ethyl KetoneMolGod_OVERVIEW_1
MolecuulformuleC4H8O[1]
Molecuulmassa72.11 g/mol[1]
Smeltpunt-86.65 °C[1][2][3]
Kookpunt79.59 °C (760 mmHg)[1][2][3]
Dichtheid0.8054 g/cm³[1]
LogP (lipofiliteit)0.29[1]
IUPAC-naambutan-2-one[1]
SMILESCCC(=O)C[1]
InChIKeyZWEHNKRNPOVVGH-UHFFFAOYSA-N[1]

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

Gegevensbronnen: PubChem (NLM/NIH), Reid, Prausnitz, Poling 4th ed. (1987)
Laatst bijgewerkt: 2026-09-21

📚 Wetenschappelijke referenties (Chicago Author-Date) (3 bronnen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Molecuulformule · Molecuulmassa · Smeltpunt · Kookpunt · Dichtheid · LogP (lipofiliteit) · IUPAC-naam · 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: Smeltpunt · Kookpunt
  3. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. dotyczy: Smeltpunt · Kookpunt

WETENSCHAPPELIJK ONDERZOEK

[1]Europe PMC2024
(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]Europe PMC2023
(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]PubMed2023
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://
[4]Europe PMC2022
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
[5]Europe PMC2022
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]Europe PMC2021
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
[7]Europe PMC2020
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]Europe PMC2020
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
📚 Wetenschappelijke referenties (Chicago Author-Date) 20 refs · 2 baz

MOLECULE Bibliografie per CAS (live uit 13+ databases)

Bronnen: 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
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🧮 StoichiometrierekenmachineMolGod_STOICH_1
🧪 Chemische gegevensMolGod_CHEMDATA_1
CAS-nummer
78-93-3
Molecuulformule
C4H8O
Molaire massa
72.11 g/mol
IUPAC-naam (EN)
butan-2-one
SMILES
CCC(=O)C
InChIKey
ZWEHNKRNPOVVGH-UHFFFAOYSA-N
📚 Scientific literature (18 articles)MolGod_LITSCI_1
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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

🔍 Externe identificatorenMolGod_EXTID_1
12 van 16 ID-systemen75%
DatabaseIdentificatorActies
CAS Registry Number78-93-3Openen →
PubChem CID6569[1]Openen →
InChIKeyZWEHNKRNPOVVGH-UHFFFAOYSA-N[1]Openen →
InChIInChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3[1]
SMILESCCC(=O)C[1]
EC Number201-159-0[2]Openen →
ChEMBLCHEMBL15849[3]Openen →
KEGG CompoundC02845Openen →
HMDBHMDB0000474Openen →
ChemSpider6321[4]Openen →
UNII (FDA)6PT9KLV9IOOpenen →
WikiData QIDQ372291Openen →

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

📚 Wetenschappelijke referenties (Chicago Author-Date) (4 bronnen)
  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
📡 Spectroscopie — CAS 78-93-3MolGod_SPECHUB_MAIN
📊 Databases met spectroscopische spectra — inline-gegevens 9 bronnen MolGod_SPECDB_2

Spectra worden op aanvraag opgehaald uit 9 bronnen. Elk spectrum wordt opgeslagen in onze database — de volgende keer openen = geen enkele aanvraag naar de externe API. Download JCAMP-DX / CSV / PNG bij elk spectrum zonder te zoeken.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ Klik om het spectrum te laden
🔗 Bron
punten
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
▶ Klik om het spectrum te laden
🔗 Bron
punten
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
▶ Klik om het spectrum te laden
🔗 Bron
punten
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ Klik om het spectrum te laden
🔗 Bron
punten
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
▶ Klik om het spectrum te laden
🔗 Bron
punten
📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial

Referentiebron — geen openbare API. Openen in een externe database:

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

Referentiebron — geen openbare API. Openen in een externe database:

🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

Referentiebron — geen openbare API. Openen in een externe database:

🔗 WHO INN →
📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

Referentiebron — geen openbare API. Openen in een externe database:

🔗 DOAJ →
📚 DOAJ — doaj.org
🔬 Interactieve spectra (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

Gegevens worden live opgehaald uit meerdere bronnen (priority-chain). JCAMP-DX / CSV / PNG beschikbaar om te downloaden onder elk spectrum. ⓘ Eén bron ★★☆☆☆ ⓘ Eén bron ★★☆☆☆

IR — Fourier-transform infrarood

IR — Fourier-transform infrarood wordt geladen…

MS — massaspectrometrie (EI 70eV)

MS — massaspectrometrie (EI 70eV) wordt geladen…

Structurele eigenschappenMolGod_STRUCT3D_1

Structurele gegevens worden geladen...

❓ Veelgestelde vragen (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).
Nuttig?
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.
Nuttig?
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.
Nuttig?
➕ Stel een vraag voor
Structuurbestanden downloadenMolGod_STRDL_1

Moleculaire structuurbestanden uit de PubChem-database (NIH). Compatibel met programma's: Avogadro, PyMOL, Jmol, ChemDraw.

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

🔄 Omrekenaar voor concentratie-eenheden LIVE MolGod_UNITCONV_1

Voer de concentratie Methyl Ethyl Ketone in een willekeurige eenheid in — de rest wordt automatisch berekend.

MW: 72.11 g/mol · IUPAC Gold Book ↗

⚗️ Conversieformules + citaten (per formule)
ConversieFormuleNauwkeurigheidBron
% (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)
📚 Bibliografie (8 gezaghebbende bronnen)
  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
Vergelijkbare moleculaire structurenMolGod_SIMSTR_1

Vergelijkbare structuren worden geladen...

🧪 Wizard voor het bereiden van oplossingen WIZARD MolGod_PREP_1
① Selecteer concentratie
② Doelvolume
③ Oplosmiddel

Berekeningen volgens: IUPAC Gold Book ↗, Merck ↗

Computationele chemieMolGod_COMPCHEM_1

Computationele gegevens worden geladen...

🛡️ Veiligheid — CAS 78-93-3MolGod_SAFEHUB_MAIN
Mededeling over gegevensbeperkingen. De veiligheidsinformatie op deze pagina is uitsluitend ter informatie en vervangt geen volledig veiligheidsinformatieblad (SDS). Raadpleeg vóór gebruik van het product het actuele veiligheidsinformatieblad van de fabrikant en de GHS/CLP-richtlijnen. De CLP-indeling geldt voor de zuivere bulkstof, niet voor commerciële formuleringen.

GHS/CLP-indeling — Verordening (EG) nr. 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Gevaar (Danger)
GHS02 — Ontvlambaar
GHS02 Ontvlambaar
GHS07 — Irriterend / schadelijk
GHS07 Irriterend / schadelijk

🚨 Gevarenaanduidingen (H)

  • H225 — Licht ontvlambare vloeistof en damp.
  • H336 — Kan slaperigheid of duizeligheid veroorzaken.
  • H319 — Veroorzaakt ernstige oogirritatie.
  • EUH066

🛡 Voorzorgsmaatregelen (P)

  • P210 — Verwijderd houden van warmte, hete oppervlakken, vonken, open vuur en andere ontstekingsbronnen. Niet roken.

✓ Geharmoniseerde indeling overeenkomstig bijlage VI bij de CLP-verordening (EG) 1272/2008 (officiële, bindende indeling). Indexnummer: 606-002-00-3.

Referentie (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.

Vertalingen: CLP-verordening (EG) 1272/2008, Bijlage III en IV. Gegevens: PubChem/NLM.

📚 Geconsolideerde wetenschappelijke referenties — Chicago Author-Date 10 bronnen

Referenties verzameld uit alle tabbladen van de 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, Regelgeving
  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

Tabbladen met eigen referenties (Emergency, PPE, Storage, Waste) bevatten aanvullende bibliografische vermeldingen binnen hun respectieve secties.

📈 Analytische statistiek (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Plak een reeks herhaalde metingen (CSV of één getal per regel). De calculator berekent het gemiddelde, de standaardafwijking en 95% CI, en detecteert uitschieters (Grubbs + Dixon Q).

Scheidingsteken: komma, spatie, tab, nieuwe regel. Minimaal 3 metingen.
📐 Statistische formules
  • x̄ = Σxᵢ / n — rekenkundig gemiddelde
  • s² = Σ(xᵢ - x̄)² / (n-1) — steekproefvariantie
  • s = √s² — standaardafwijking
  • RSD% = (s / x̄) × 100% — relatieve standaardafwijking
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs-test
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Bufferrecept-calculator UNIEK

Kies een buffer uit de lijst van 20 populaire systemen → voer de streef-pH in → ontvang een exact recept met de af te wegen massa's.

Stap 1: Kies een buffersysteem

📜 Receptgeschiedenis (laatste 10)
Farmacologische status

Prekliniczny

Fase I
Fase II
Fase III
Goedgekeurd

Preklinisch — geen gegevens uit onderzoek bij mensen.

ChEMBL CHEMBL15849 ↗

🚚 Transportclassificatie (ADR / IATA / IMDG) UN 1193
UN-nummer
UN 1193
ETHYL METHYL KETONE
Towar niebezpieczny ADR (H225).
Bron: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Wegvervoer

Klasse:
3 — Flammable liquids
Verpakkingsgroep:
II
Vervoersnaam:
ETHYL METHYL KETONE
📅 Project Planner — Lab Experiment Manager NIEUW

Plan uw volledige laboratoriumproject: voeg experimenten toe met reagentia, replicaten en duur. U ontvangt een Gantt-diagram, een boodschappenlijst (met links naar de winkel!), een budget met 10% marge en een GHS-risicomatrix.

🧪 Oplosbaarheid en compatibiliteit met oplosmiddelen MolGod_SOLUB_1
Molecuul
Methyl Ethyl Ketone
Formule
C4H8O
logP (XLogP3)
0.30
Massa (g/mol)
72.11
Polariteit
Matig

⚠️ HSP-schatting (literatuur / group contribution). Indicatieve gegevens — vervangen geen experimenteel onderzoek.

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.

Oplosmiddel Compat. Ra Visueel GC-MS HPLC Toepassingen Referenties
Water (H₂O)275 g/L (pomiar)37.9
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− Slecht14.3
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− Slecht17.6
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone+ Goed2.6
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)~ Gem.9.2
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO~ Gem.10.2
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF+ Goed4.7
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)+ Goed5.3
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)+ Goed6.9
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane~ Gem.10.6
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene~ Gem.9.1
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Wetenschappelijke referenties voor oplosmiddelen (Chicago Author-Date) — klik om uit te vouwen

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
Oplosbaarheidstheorie (toegepast bij de voorspelling van compatibiliteit):
  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) + Ra-formule.
  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 — Volledige tabellarische set van 250+ oplosmiddelen (ε, μ, doniciteit, acceptorgetallen).
  8. PubChem Compound Database — CAS 78-93-3 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Volledige bibliografie in het accordeon REFERENTIES (onderaan de pagina) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Controleer de reactiecompatibiliteit MolGod_RXNCOMP_1
1 3 0
Gezondheid: 1/4
Ontvlambaarheid: 3/4
Reactiviteit: 0/4
Volgens NFPA 704 / berekend uit H-codes

Controleer of Methyl Ethyl Ketone compatibel is met een ander reagens

📦 Opslagcompatibiliteitsmatrix
Zuren Basen Oxidatoren Ontvlambaar Giftig Gazy
Zuren
Basen
Oxidatoren
Ontvlambaar
Giftig
Gazy
✓ Samen te bewaren · ⚠ Voorzichtig · ✗ NIET samen bewaren · OSHA Chemical Segregation ↗

Compatibiliteitsgegevens uit: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laboratoriumcalculators (8) MolGod_LABCALC_1
Verdunning (C₁V₁=C₂V₂)
Molariteit (M=n/V)
pH-buffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Massa → Mol
Concentratie % → M
ppm → mg/L
Temperatuur C↔F↔K

Geverifieerde formules: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopische spectradatabases MolGod_SPECDB_3
📋 Generator van laboratoriumprotocollen MolGod_PROTOCOL_1

Protocol gegenereerd op basis van: GHS SDS, Aldrich Lab Guide ↗

🏷️ Etikettengenerator (QR) MolGod_LABEL_1
2-Butanone• Methyl ethyl ketone / Butan-2-one• IUPAC: butan-2-one• CAS: 78-93-3• EC: 201-159-0• Formule: C4H8O• Massa: 72.11 g/molGEVAARGHS-GEVARENAANDUIDINGEN:H225 H319 H336 EUH066P210Uitsluitend voor laboratoriumgebruik!Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Radardiagram van drug-likeness (Lipinski Ro5 / Veber). Groene zone = overeenstemming met de criteria.

Voorspellende gegevens — eigenschappen berekend in silico (SMILES/RDKit). Deze vervangen geen klinische studies. Niet gebruiken voor de beoordeling van geneesmiddelen zonder experimentele verificatie.

MW72.1LogP0.3HBD0HBA1RotB1TPSA17.1 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=72)✗ REOS (MW=72)✓ Lead-like Ro3
EigenschapWaardeBeoordeling
Absorptie (GI)hoog
BBB-permeabiliteitja (dringt door)
Biobeschikbaarheid (Daina 2017)
55%
CYP450-profielCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS-waarschuwingen0
Brenk-waarschuwingen0
pKa (pH 7.4)7 (heuristic)
⚠ Toxicologie (pkCSM):ongeldig pkCSM-antwoord
hERG (cardiotox.)
P-gp-substraat
Ames-mutageniteit
DILI (hepatotox.)
LogS (wateroplosb.)
Bronnen (ADMET-methodologie)
  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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📚 Overzicht van de wetenschappelijke literatuur — CAS 78-93-3MolGod_LITHUB_MAIN
⭐ Belangrijkste bevindingen (wetenschappelijke literatuur) 13 publicaties
🏆 CAS 78-93-3 — multi-criteria ranking (W12): 30% citaties · 20% recentheid · 20% onderwerp · 15% historisch · 15% open access.
  1. #1
    Zarewa SA, Binobaid L, Sulaiman AAA et al. (2023) · Biomedicines
    Waarom het belangrijk is: Recent (2023) · open access
    SCORE 9.66 Mechanisme Citations: 7 Open Access DOI ↗ PubMed ↗
  2. #2
    Peter A. C. McPherson; Niamh McKenna; Ben M. Johnston (2024) · ACS Omega
    Waarom het belangrijk is: Recent (2024) · open access
    SCORE 9.28 Mechanisme Citations: 2 Open Access DOI ↗ PubMed ↗
  3. #3
    et al. (2015) · International Journal of Molecular Sciences
    Waarom het belangrijk is: Open access
    SCORE 8.74 Mechanisme Citations: 24 Open Access DOI ↗ PubMed ↗
  4. #4
    Matthew Clarke Scheepers; Andreas Lemmerer (2023) · Acta Crystallographica Section C Structural Chemistry
    Waarom het belangrijk is: Recent (2023) · open access
    SCORE 8.65 Mechanisme Citations: 1 Open Access DOI ↗ PubMed ↗
  5. #5
    et al. (2022) · Current Issues in Molecular Biology
    Waarom het belangrijk is: Open access
    SCORE 7.28 Industrie Citations: 2 Open Access DOI ↗ PubMed ↗
  6. #6
    et al. (2018) · Acta Crystallographica Section E Crystallographic Communications
    Waarom het belangrijk is: Open access
    SCORE 6.25 Mechanisme Open Access DOI ↗ PubMed ↗
  7. #7
    et al. (2016) · Experimental Eye Research
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    SCORE 5.83 Mechanisme Citations: 21 DOI ↗ PubMed ↗
  8. #8
    P. Govindasamy; S. Gunasekaran (2015) · Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 4.63 Analytiek Citations: 5 DOI ↗ PubMed ↗
  9. #9
    Jian-Guo Wang (2011) · Acta Crystallographica Section E Structure Reports Online
    Waarom het belangrijk is: Open access
    SCORE 4.25 Mechanisme Citations: 1 Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2008) · Archives of Toxicology
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
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  11. #11
    et al. (2019) · Acta Crystallographica Section C Structural Chemistry
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    SCORE 3.5 Mechanisme DOI ↗ PubMed ↗
  12. #12
    et al. (2019) · Food and Chemical Toxicology
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    SCORE 2.7 Mechanisme DOI ↗ PubMed ↗
  13. #13
    et al. (2010) · Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 2.54 Analytiek Citations: 6 DOI ↗ PubMed ↗
🔬 HPLC — methoden en parameters — CAS 78-93-3MolGod_HPLCHUB_MAIN
📈 HPLC-gradiënt — optimalisator (LSS) SJABLOON

Gradiënt gebaseerd op PubChem XLogP3 + LSS (Snyder et al. 2010, hfdst. 9).

  • Kolom: C18
  • Buffer: phosphate
  • Debiet: 1 mL/min
  • logP: 0.3 (PubChem XLogP3)
  • Ramp: 7% → 95% B, 10 min
  • Totale analysetijd: 23 min
t (min) %A %B flow (mL/min) Opmerking
0 93 7 1 start (evenwicht)
2 93 7 1 einde van de initiële hold
12 5 95 1 einde van de LSS-ramp
17 5 95 1 kolomspoeling
18 93 7 1 terug naar init
23 93 7 1 her-equilibratie
📚 Wetenschappelijke referenties (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

📐 Kolomafmetingen — van Deemter-calculator N=12,466

Formule: 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).

Afmetingen150 × 4.6 mm, 5 µm
Theoretische schotels (N)12,466
N bij u_opt12,500
HETP (huidig)12.032 µm
Min. HETP12 µm
Lineaire snelheid (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Tegendruk (ΔP)42.1 bar
Analysetijd (dood volume)2.49 min
📚 Wetenschappelijke referenties (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

🧪 Mobiele fase — compatibiliteitsmatrix MISCIBLE
Component Naam UV-cutoff (nm) P' Detectoren
Oplosm. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Oplosm. Water 190 10.2 UV, MS, ELSD, RID, FLD
Buffer Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Detector: UV — compatibel met beide oplosmiddelen.

📚 Wetenschappelijke referenties (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=...

🌈 Detector + golflengte (UV/Vis) 273 nm
VerbindingMethyl ethyl ketone (MEK)
λmax273 nm
λmin255 nm
εmax (M⁻¹·cm⁻¹)20
Oplosmiddel (referentie)cyclohexane
Voorgestelde λ273 nm
Aanbevolen detectorELSD
AlternatievenRID, MS, CAD

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

📚 Wetenschappelijke referenties (Chicago Author-Date) 30 refs · 2 baz

METODA Methodebibliografie

  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 Bibliografie per CAS (live uit 13+ databases)

Bronnen: 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

Volledige HPLC-methodegids Peer-reviewed

Molecuulspecifieke scenario's, probleemoplossing en literatuurverwijzingen

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.

Echt chemicusprobleem

Why am I not seeing any peaks?

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.

Hoe wij dit oplossen

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

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Interactieve calculator

Deep Education

De chemie van de mobiele fase begrijpen

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:

Veelgestelde vragen

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

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

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

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

Gradient Problem From The Lab

Selectivity by changing the buffer

You have 3 critical peak pairs. Phosphate pH 3 gives Rs=1.4. You need to reach 2.0. Change the pH or the buffer type?

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.

Veelgestelde vragen

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

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

Source: Snyder Seminar

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

First column connection — no leak

A C18 100×4.6 mm column straight out of the box. How to connect it without dismantling it and spilling ACN over the autosampler?

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

Veelgestelde vragen

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

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

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

Lifetime management w GMP lab

Column after 1200 injections — peak shape degrades. When to replace it? How to document „column worthiness"?

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

Veelgestelde vragen

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

Source: USP Online

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

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

Prep Mistakes That Ruined The Run

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.

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

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Forensische analyse — echte faalverhalen Geleerde lessen

Echte missers van chemici — wat er gebeurde, wat hielp, wat te vermijden.

Incorrect integration — publication rejected

Kasia M., PhD Analytical Chemistry, UJ 2025-06-03 Poziom 4/5
Wat er gebeurde:

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.

Peak tailing ruined my results

Anna K., PhD student, Warszawa 2024-03 Poziom 3/5
Wat er gebeurde:

I ran the method exactly as written. Main peak Tf = 2.8 (should be <1.5). Integration impossible. I repeated it 6× — always tailing.

💡 Lekcja:

Causes: (1) buffer pH 8.2 instead of 7.0, (2) 2-month-old buffer (bacteria!), (3) C8 column instead of C18. Fix: fresh buffer pH 7.0 + switch to C18 → Tf 1.2, Rs 1.9→2.3.

Ask about this method

Hoi — ik ben getraind op alle scenario's, FAQ en literatuur voor deze methode. Vraag me alles.

Share your scenario

Do you have experience with this method? A problem you solved? A mishap you want to spare others? Write to us — after moderator approval it will appear here as „real case".

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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.
🧪
Ethyl ether
Ta sama kategoria · Ta sama kategoria produktu
🧪
LABSA 96%
Ta sama kategoria · Ta sama kategoria produktu
Perchloroethylene (PCE)
Ta sama kategoria · Ta sama kategoria produktu
Toluene
Ta sama kategoria · Ta sama kategoria produktu
Phthalic anhydride (MA)
Ta sama kategoria · Ta sama kategoria produktu
📄 Analysecertificaten (CoA) CAS 78-93-3 geen MolGod_COA_2

Geen certificaten voor dit product in de database.

📚 Wetenschappelijke referenties (Chicago Author-Date) — klik om uit te klappen

Standaarden voor batchbeheer en laboratoriumcertificering — 13 onafhankelijke bronnen (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
📈 UV-VIS-spectrumvoorspeller (200-400 nm) λmax 273 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400273 nmA = ε·c·lA / Aₘₐₓ (%)
VerbindingMethyl ethyl ketone (MEK)
λmax273 nm
λmin255 nm
εmax (M⁻¹·cm⁻¹)20
Oplosmiddel (query)water
Oplosmiddel (referentie)cyclohexane
Concentratie (M)1e-4
Weglengte (cm)1
FWHM van de curve36 nm

Model: gausscurve gecentreerd op λmax, geschaald volgens de wet van Beer-Lambert A = ε · c · l. Transmissie T = 10^(-A) · 100%.

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

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📚 REFERENTIES (Verzamelde bibliografie, Chicago Author-Date) 121 items

Alle wetenschappelijke bronnen die in de accordeons hierboven voor CAS 78-93-3 worden geciteerd.Formaat: Chicago Manual of Style 17e ed., Author-Date-systeem.

🗄️ Wetenschappelijke databanken

  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.

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  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.
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  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.
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