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

Cyclohexanone

CYC

CAS 108-94-1 EC 203-631-1 C6H10O Precursor CLP Warning
MolGod_SDSCARD_1
REACH 2020/878
v1 · 22.09.2026

Specification

Product NameCyclohexanone
Other NamesCYC
CAS No.108-94-1
EINECS No.203-631-1
MFC6H10O
Molecular weight98.14
Purity99.5%
AppearanceColorless or light yellow transparent oily liquid.
Density0.947 g/mL at 25 °C (lit.)
Melting point155 °C (lit.)
Boiling point-47 °C (lit.)
Vapour pressure116°F

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

Warning

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

  • H226 Flammable liquid and vapour
  • H332 Harmful if inhaled
Precautionary statements (1)
  • P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking

European Chemicals Agency. "cyclohexanone, Index No. 606-010-00-7." 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

Drum190 kg
IBC Drum1127 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
Cyclohexanone
Cyclohexanone
Cyclohexanone
Cyclohexanone

erformance solvent, provides support for applications such as nylon raw materials and coating solvents. Cyclohexanone (abbreviated as CYC), with the chemical formula C₆H₁₀O, is a colorless or pale yellow transparent oily liquid that has a stimulating odor similar to mint or acetone, belonging to a class of cyclic ketone compounds. The cyclohexanone product provided by Anhui Yipu Chemical Co., Ltd. has strict purity control. Its core value lies in being a key raw material for the production of caprolactam (nylon 6) and adipic acid (nylon 66), which supports the industries such as chemical fibers and engineering plastics. It is also a high-boiling-point solvent with excellent performance.

Cyclohexanone (CYC), a core chemical intermediate and high-performance solvent, provides support for applications such as nylon raw materials and coating solvents.Cyclohexanone (CYC), a core chemical intermediate and high-performance solvent, provides support for applications such as nylon raw materials and coating solvents.Cyclohexanone (CYC), a core chemical intermediate and high-performance solvent, provides support for applications such as nylon raw materials and coating solvents.

Cyclohexanone (CYC), a core chemical intermediate and high-performance solvent, provides support for applications such as nylon raw materials and coating solvents.

Product Description

Anhui Eapearl Chemical Co., Ltd., as a professional chemical supplier in China, deeply understands the fundamental role of cyclohexanone (CYC) as a core intermediate in the nylon production chain and a high-performance solvent in modern industry. At the same time, we are fully aware that cyclohexanone is a flammable and irritating hazardous chemical, and its production, storage, transportation, and use must strictly comply with safety and environmental protection regulations. We solemnly promise to strictly abide by all relevant laws and regulations, provide high-quality products, and prioritize safety, health, environmental protection, and compliance management.

Cyclohexanone (Cyclohexanone, abbreviated as CYC), with the chemical formula C₆H₁₀O, is a colorless or pale yellow transparent oily liquid with a stimulating odor similar to menthol or acetone. It is a cyclic ketone compound. The cyclohexanone products provided by Anhui Yipu Chemical are strictly controlled in purity. Its core value lies in being a key raw material for the production of caprolactam (nylon 6) and adipic acid (nylon 66), which supports the chemical fiber and engineering plastic industries as “industrial food”, and is also a high-boiling-point solvent with excellent performance.

The core value of cyclohexanone lies in its irreplaceable role as a core intermediate in the nylon production chain, as well as its wide application as a high-boiling-point and highly soluble solvent.

Core raw materials (dominant applications) of the nylon production chain: Over 90% of cyclohexanone is used to produce caprolactam and adipic acid. Among them, caprolactam is the largest downstream product, accounting for more than 60%, and is used to manufacture nylon 6 fibers and engineering plastics; adipic acid accounts for approximately 25%, and is used to manufacture nylon 66. This is the most core and largest application of cyclohexanone.

High-performance coatings, inks and resin solvents: As an excellent high-boiling-point solvent, it is widely used in nitrocellulose paints, vinyl resins, polyurethane coatings, inks and adhesives, effectively improving leveling and gloss.

Medicinal and pesticide intermediates and solvents: It is used for the synthesis of various medicinal intermediates (such as gabapentin intermediates), and is also an excellent solvent for pesticide production. Other fine chemical applications: Used for the production of cyclohexanone-formaldehyde resins (ketone-aldol resins), o-phthalic acid (a flame retardant and intermediate for preservatives), polybutylene sebacate (a biodegradable material), etc.

Cyclohexanone (CYC), a core chemical intermediate and high-performance solvent, provides support for applications such as nylon raw materials and coating solvents.

Cyclohexanone (CYC), a core chemical intermediate and high-performance solvent, provides support for applications such as nylon raw materials and coating solvents.

Delivery&Payment method

Cyclohexanone (CYC), a core chemical intermediate and high-performance solvent, provides support for applications such as nylon raw materials and coating solvents.

Frequently asked

In what packaging is Cyclohexanone shipped?

Standard formats are Drum (190 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 Cyclohexanone?

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.

Technical reading on Cyclohexanone

Related products

🧬 Wizualizator molekuły 3D
Ładowanie molekuły...
Model 3D Cyclohexanone, CAS 108-94-1, wzór sumaryczny C6H10O, masa molowa 98.14 g/mol

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

📊 Dane fizykochemiczne — CAS 108-94-1MolGod_PROPHUB_MAIN
📊 Właściwości fizykochemiczne

Szybki przegląd

Wzór: C6H10O
MW: 98.14 g/mol
CAS: 108-94-1
🔬 Właściwości zaawansowane

Identyfikatory chemiczne

SMILES: C1CCC(=O)CC1

Ostatnia aktualizacja: niepotwierdzona

Przegląd chemiczny: CyclohexanoneMolGod_OVERVIEW_1
Wzór sumarycznyC6H10O[1]
Masa cząsteczkowa98.14 g/mol[1]
Temperatura topnienia-31 °C[1]
Temperatura wrzenia155.56 °C[1][2]
Density0.95 g/cm³[1][3]
LogP (lipofilowość)0.8[1]
Nazwa IUPACcyclohexanone[1]
SMILESC1CCC(=O)CC1[1]
InChIKeyJHIVVAPYMSGYDF-UHFFFAOYSA-N[1]

Synonimy: CYCLOHEXANONE · 108-94-1 · Ketohexamethylene · Pimelic ketone · Sextone

Data sources: PubChem (NLM/NIH)
Last updated: 2026-09-21

📚 Naukowe referencje (Chicago Author-Date) (3 źródeł)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Wzór sumaryczny · Masa cząsteczkowa · Temperatura topnienia · Temperatura wrzenia · Density · LogP (lipofilowość) · Nazwa IUPAC · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. dotyczy: Temperatura wrzenia
  3. 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: Density

BADANIA NAUKOWE

[1]Europe PMC2026
et al.. (2026). "Inter-Atomic Synergy on Single-Atom Alloy Promotes Cyclohexanone Oxime Electrosynthesis.". https://doi.org/10.1002/adma.72807
[2]Europe PMC2026
et al.. (2026). "Stabilized Bi(III) Sites Direct *NH2OH Pathway for Efficient Cyclohexanone Oxime Electrosynthesis.". https://doi.org/10.1002/adma.73997
[3]Europe PMC2026
et al.. (2026). "In Situ Coordination Engineering of Fe Single Atoms Enables Efficient Electrocatalytic Cyclohexanone Oxime Synthesis.". https://doi.org/10.1021/acsnano.6c09284
[4]Europe PMC2026
et al.. (2026). "A Bipolar Integrated Electro-Chemocatalysis System for Continuous-Flow Paired Synthesis of Cyclohexanone Oxime at Industrial-Relevant Current Density.". https://doi.org/10.1002/adma.7
[5]Europe PMC2026
et al.. (2026). "Hexacoordinate Ti-Anchored Single-Atom Pd Catalyst for High-Efficiency Cyclohexanone Ammoximation with H2 and O2.". https://doi.org/10.1021/jacs.6c01171
[6]Europe PMC2026
(2026). "Cathodic oxygen-reduction-reaction-mediated active peroxide for oxidizing cyclohexanone to ε-caprolactone.". https://doi.org/10.1039/d6cc00041j
[7]Europe PMC2026
et al.. (2026). "Tuning *OH Oxidativity via a Cu-Co(OH)2 Cocatalyst on a Hematite Photoanode for Selective Cyclohexanone Oxidation.". https://doi.org/10.1021/jacs.6c04083
[8]Europe PMC2026
et al.. (2026). "Bi-modified Ni3S2 promotes selective nitrite-to-hydroxylamine reduction for cyclohexanone oxime synthesis.". https://doi.org/10.1039/d6cc02212j
📚 Naukowe referencje (Chicago Author-Date) 20 refs · 4 baz

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

Źródła: db:Europe PMC (17) · db:doaj (1) · db:pubmed (1) · db:crossref (1)

  1. db:Europe PMC et al.. (2026). "Inter-Atomic Synergy on Single-Atom Alloy Promotes Cyclohexanone Oxime Electrosynthesis.". https://doi.org/10.1002/adma.72807
  2. db:Europe PMC et al.. (2026). "Stabilized Bi(III) Sites Direct *NH2OH Pathway for Efficient Cyclohexanone Oxime Electrosynthesis.". https://doi.org/10.1002/adma.73997
  3. db:Europe PMC et al.. (2026). "In Situ Coordination Engineering of Fe Single Atoms Enables Efficient Electrocatalytic Cyclohexanone Oxime Synthesis.". https://doi.org/10.1021/acsnano.6c09284
  4. db:Europe PMC et al.. (2026). "A Bipolar Integrated Electro-Chemocatalysis System for Continuous-Flow Paired Synthesis of Cyclohexanone Oxime at Industrial-Relevant Current Density.". https://doi.org/10.1002/adma.73184
  5. db:Europe PMC et al.. (2026). "Hexacoordinate Ti-Anchored Single-Atom Pd Catalyst for High-Efficiency Cyclohexanone Ammoximation with H2 and O2.". https://doi.org/10.1021/jacs.6c01171
  6. db:Europe PMC (2026). "Cathodic oxygen-reduction-reaction-mediated active peroxide for oxidizing cyclohexanone to ε-caprolactone.". https://doi.org/10.1039/d6cc00041j
  7. db:Europe PMC et al.. (2026). "Tuning *OH Oxidativity via a Cu-Co(OH)2 Cocatalyst on a Hematite Photoanode for Selective Cyclohexanone Oxidation.". https://doi.org/10.1021/jacs.6c04083
  8. db:Europe PMC et al.. (2026). "Bi-modified Ni3S2 promotes selective nitrite-to-hydroxylamine reduction for cyclohexanone oxime synthesis.". https://doi.org/10.1039/d6cc02212j
  9. db:Europe PMC et al.. (2026). "High-Rate, Selective Electrosynthesis of Cyclohexanone Oxime via In Situ Generation and Release of Hydroxylamine on Bismuth.". https://doi.org/10.1021/jacs.6c05163
  10. db:doaj Yanchun Liu, Zixuan Liu, Zhongling Lang et al.. (2026). "Efficient phenol-to-cyclohexanone hydrogenation enabled by hydrogen spillover in sub-nanometric Pd-polyoxovanadomolybdate catalysts". Polyoxometalates. https://doi.org/10.26599/POM.2026.9140109
  11. db:Europe PMC et al.. (2025). "Ambient Synthesis of Cyclohexanone Oxime via In Situ Produced Hydrogen Peroxide over Cobalt-Based Electrocatalyst.". https://doi.org/10.1002/advs.202413475
  12. db:Europe PMC et al.. (2025). "Photocatalytic Cyclohexanone Oxime Synthesis from Ambient Air and KA Oil.". https://doi.org/10.1021/jacs.5c03187
  13. db:Europe PMC et al.. (2025). "Extraction of Phenolic Compounds with the Highly Efficient Novel Coextractants Cyclohexanone and Methyl Isobutyl Ketone.". https://doi.org/10.1021/acsomega.5c03792
  14. db:Europe PMC et al.. (2025). "Cyclohexanone and metabolites exposure in critically Ill neonates and children.". https://doi.org/10.1038/s41390-025-04027-8
  15. db:Europe PMC et al.. (2025). "Dehydroabietyl squaramide incorporating chiral pyrrolidine for highly diastereo- and enantioselective Michael reaction between cyclohexanone and β-nitrostyrenes.". https://doi.org/10.1039/d5ra06081h
  16. db:Europe PMC et al.. (2025). "Optimization of growth and induction conditions for the production of recombinant whole cell cyclohexanone monooxygenase in Escherichia coli.". https://doi.org/10.1038/s41598-025-99461-3
  17. db:Europe PMC et al.. (2025). "Dual redox effects of 2,6-bis-(4-hydroxyl-3-methoxybenzylidene) cyclohexanone (BHMC) on human liver cancer cells, HepG2 via ROS, glutathione and Nrf2/Keap1 pathway.". https://doi.org/10.1038/s41598-025-19874-y
  18. db:Europe PMC et al.. (2025). "Selective dehydrogenation of cyclohexanol to cyclohexanone over biomorphic Cu/ZnO catalysts.". https://doi.org/10.1038/s41598-025-04414-5
  19. db:pubmed Singh W, Brown NL, McCue HV et al.. (2024). "Rational design of a cyclohexanone dehydrogenase for enhanced α,β-desaturation and substrate specificity.". Chemical science. https://doi.org/10.1039/d3sc04009g
  20. db:crossref (2020). "In silico and in vitro anti-inflammatory evaluation of 2,6-bis-(3'-ethoxy, 4'-hydroxybenzylidene)-cyclohexanone, 2,6-bis-(3'-Bromo,4'-methoxybenzylidene)-cyclohexanone, and 2,6-bis- (3',4'-dimethoxybenzylidene)-cyclohexanone". Journal of Applied Pharmaceutical Science. https://doi.org/10.7324/japs.2020.10613
Status regulacyjny substancji
Ta substancja podlega wymogom regulacyjnym: gospodarka odpadami niebezpiecznymi (BDO). Szczegoly w sekcji "Status regulacyjny (REACH/ECHA/CLP)" oraz na karcie SDS. Informacja regulacyjna — nie ogranicza zakupu w sklepie.
🧮 Kalkulator stechiometrycznyMolGod_STOICH_1
🧪 Dane chemiczneMolGod_CHEMDATA_1
Numer CAS
108-94-1
Wzór sumaryczny
C6H10O
Masa molowa
98.14 g/mol
Nazwa IUPAC (EN)
cyclohexanone
SMILES
C1CCC(=O)CC1
InChIKey
JHIVVAPYMSGYDF-UHFFFAOYSA-N
📚 Literatura naukowa (20 artykuł)MolGod_LITSCI_1
Filtruj:
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📈 Oś czasu publikacji
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📡 Data sourcesMolGod_SOURCES_1

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

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  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

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⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. wrzenia
154.9
Density
0.949

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

🔍 Identyfikatory zewnętrzneMolGod_EXTID_1
14 z 16 systemów ID88%
BazaIdentyfikatorAkcje
CAS Registry Number108-94-1Otwórz →
PubChem CID7967[1]Otwórz →
InChIKeyJHIVVAPYMSGYDF-UHFFFAOYSA-N[1]Otwórz →
InChIInChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2[1]
SMILESC1CCC(=O)CC1[1]
EC Number203-631-1[2]Otwórz →
ChEMBLCHEMBL18850[3]Otwórz →
DrugBankDB02060Otwórz →
KEGG CompoundC00414Otwórz →
HMDBHMDB0003315Otwórz →
ChemSpider7679[4]Otwórz →
UNII (FDA)5QOR3YM052Otwórz →
NSC Number (NCI)5711Otwórz →
WikiData QIDQ409178Otwórz →

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

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

Dalsza literatura

Publications thematically related to this CAS. They are not the source of any value given on this card.

Bibliografia (rozszerzona) (6)

  1. ★★★★★ CANONICAL_PAPERS 💰 Paywall (prawdop.) ❓ unverified Wu Y; Zhao J; Wang C et al.. 2023. "Electrosynthesis of a nylon-6 precursor from cyclohexanone and nitrite under ambient conditions." Nature communications. link [dostep: 2026-09-23]
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Isobaric VaporLiquid Equilibrium for Binary Systems of Cyclohexanone + Benzene, Cyclohexanone + Toluene, and Cyclohexanone + pXylene at 101.3 kPa.". https://doi.org/10.1021/acs.jced.6b00877.s001. link [dostep: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Solubilities of Adipic Acid in Cyclohexanol + Cyclohexanone Mixtures and Cyclohexanone + Cyclohexane Mixtures.". https://doi.org/10.1021/acs.jced.5b00880.s001. link [dostep: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921u. link [dostep: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Cyclohexanone.". https://doi.org/10.3403/10048033. link [dostep: 2026-09-23] CC0 (metadata)
  6. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921. link [dostep: 2026-09-23] CC0 (metadata)
📡 Spektroskopia — CAS 108-94-1MolGod_SPECHUB_MAIN
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📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
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📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
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IR — Fourier-transform infrared

Ładowanie IR — Fourier-transform infrared…

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Wlasciwosci strukturalneMolGod_STRUCT3D_1

Ladowanie danych strukturalnych...

❓ Najczęstsze pytania (3)MolGod_FAQ_1
What is 108-94-1?
108-94-1 (CAS 108-94-1) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Pomocne?
What is the CAS number of 108-94-1?
The CAS number for 108-94-1 is 108-94-1. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Pomocne?
How should 108-94-1 be stored?
108-94-1 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
Pomocne?
➕ Zaproponuj pytanie
Pobierz pliki strukturyMolGod_STRDL_1

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

Zrodlo: PubChem, National Library of Medicine (NIH). CID: 7967

🔄 Konwerter jednostek stężeń LIVE MolGod_UNITCONV_1

Wpisz stężenie Cyclohexanone w dowolnej jednostce — reszta obliczy się automatycznie.

MW: 98.14 g/mol · IUPAC Gold Book ↗

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

Ladowanie podobnych struktur...

Wyjasnienia naukoweMolGod_EDU3D_1

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

Czasteczka umiarkowanie polarna

LogP = 0.80 wskazuje na rownowage miedzy hydrofilowoscia a lipofilowoscia. Czasteczka moze rozpuszczac sie zarowno w wodzie, jak i w niektorych rozpuszczalnikach organicznych.

Interpretacja na podstawie XLogP3 (PubChem)
Mala czasteczka

Masa molowa 98.14 g/mol klasyfikuje ten zwiazek jako mala czasteczke. Male czasteczki czesto sa lotne, latwiej penetruja bariery biologiczne i moga wykazywac wyzsze cisnienie pary.

Klasyfikacja wg masy molowej
Ciecz latwopalna

Temperatura zaplonu w zakresie 23-60 deg.C. Pary moga tworzyc mieszaniny wybuchowe z powietrzem w podwyzszonej temperaturze.

Klasyfikacja GHS/CLP, kod H226
🧪 Kreator przygotowania roztworu WIZARD MolGod_PREP_1
① Wybierz stężenie
② Objętość docelowa
③ Rozpuszczalnik

Obliczenia wg: IUPAC Gold Book ↗, Merck ↗

Chemia obliczeniowaMolGod_COMPCHEM_1

Ladowanie danych obliczeniowych...

🛡️ Bezpieczeństwo — CAS 108-94-1MolGod_SAFEHUB_MAIN
Informacja o ograniczeniach danych. Informacje dotyczące bezpieczeństwa zawarte na tej stronie mają charakter informacyjny i nie zastępują pełnej karty charakterystyki (SDS). Przed użyciem produktu zapoznaj się z aktualną kartą charakterystyki producenta oraz wytycznymi GHS/CLP. Klasyfikacja CLP dotyczy czystej substancji bulk, nie preparatów handlowych.

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

⚠ Uwaga (Warning)
GHS02 — Łatwopalne
GHS02 Łatwopalne
GHS07 — Drażniące / szkodliwe
GHS07 Drażniące / szkodliwe

🚨 Zwroty wskazujące rodzaj zagrożenia (H)

  • H226 — Łatwopalna ciecz i pary
  • H332 — Działa szkodliwie w następstwie wdychania

🛡 Zwroty określające środki ostrożności (P)

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

✓ Klasyfikacja zharmonizowana zgodnie z załącznikiem VI do rozporządzenia CLP (WE) 1272/2008 (klasyfikacja urzędowa, wiążąca). Numer indeksowy: 606-010-00-7.

Referencja (Chicago): European Chemicals Agency. "cyclohexanone, Index No. 606-010-00-7." 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.

⚠ IARC — Grupa 3: nieklasyfikowalny pod względem rakotwórczości (oceniony przez IARC). (Niezależna ocena dowodów rakotwórczości IARC/WHO — uzupełnia klasyfikację CLP powyżej.)
Referencja (Chicago): IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 108-94-1. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.
Klasyfikacja z lokalnego wykazu MOL-GOD (snapshot) — niezweryfikowana względem bieżącej listy IARC. Zweryfikuj

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

📚 Skonsolidowane referencje naukowe — Chicago Author-Date 10 źródeł

Referencje zebrane ze wszystkich zakładek Safety Hub. CAS: 108-94-1 · PubChem ↗

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

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

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

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

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

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

🧪 Kalkulator receptur buforów UNIKALNE

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

Krok 1: Wybierz system buforowy

📜 Historia przepisów (ostatnie 10)
Status farmakologiczny

Prekliniczny

Faza I
Faza II
Faza III
Dopuszczony

Przedkliniczny — brak danych z badań na ludziach.

ChEMBL CHEMBL18850 ↗

Bibliografia (rozszerzona) (5)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Isobaric VaporLiquid Equilibrium for Binary Systems of Cyclohexanone + Benzene, Cyclohexanone + Toluene, and Cyclohexanone + pXylene at 101.3 kPa.". https://doi.org/10.1021/acs.jced.6b00877.s001. link [dostep: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Solubilities of Adipic Acid in Cyclohexanol + Cyclohexanone Mixtures and Cyclohexanone + Cyclohexane Mixtures.". https://doi.org/10.1021/acs.jced.5b00880.s001. link [dostep: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921u. link [dostep: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Cyclohexanone.". https://doi.org/10.3403/10048033. link [dostep: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921. link [dostep: 2026-09-23] CC0 (metadata)
🚚 Klasyfikacja transportowa (ADR / IATA / IMDG) UN 1915
UN Number
UN 1915
UN number according to the indicated source. The transport class and packing group must be verified in ADR Table A / the UN Model Regulations before shipment. Suggested from the GHS classification — REQUIRES VERIFICATION.
Źródło: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Transport drogowy

Klasa:
Grupa pakowania:
Nazwa wysyłkowa:
📅 Project Planner — Lab experiment manager NOWOŚĆ

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

🧪 Rozpuszczalność i kompatybilność z solwentami MolGod_SOLUB_1
Molekuła
Cyclohexanone
Wzór
C6H10O
logP (XLogP3)
0.80
Masa (g/mol)
98.14
Polarność
Umiarkowana

⚠️ Estymacja GC (Hoftyzer-Van Krevelen). Brak danych literaturowych HSP dla tego CAS — precyzja ±2 MPa½. Weryfikuj eksperymentalnie.

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 8..

Solwent Kompat. Ra Wizual GC-MS HPLC Zastosowania Referencje
Water (H₂O)150 g/L (pomiar)
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)brak podstawy✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)brak podstawy✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetonebrak podstawy✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)brak podstawy✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSObrak podstawy✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THFbrak podstawy✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)brak podstawy✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)brak podstawy✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexanebrak podstawy✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluenebrak podstawy✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Naukowe referencje dla solwentów (Chicago Author-Date) — kliknij aby rozwinąć

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

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Teoria rozpuszczalności (zastosowane w przewidywaniu kompatybilności):
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP triplet (dD, dP, dH) + wzór Ra.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Kompletny tabularny zestaw 250+ rozpuszczalników (ε, μ, donicity, acceptor numbers).
  8. PubChem Compound Database — CAS 108-94-1 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

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

⚗️ Sprawdź kompatybilność reakcji MolGod_RXNCOMP_1
2 2 0
Zdrowie: 2/4
Palność: 2/4
Reaktywność: 0/4
Wg NFPA 704 / obliczone z H-codes

Sprawdź czy Cyclohexanone jest kompatybilny z innym odczynnikiem

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

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

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

Formuły zweryfikowane: IUPAC Gold Book ↗, DOI ↗

📊 Bazy widm spektroskopowych MolGod_SPECDB_3
📋 Generator protokołu laboratoryjnego MolGod_PROTOCOL_1

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

🏷️ Generator etykiety (QR) MolGod_LABEL_1
Cyclohexanone• Ketohexamethylene / Pimelic ketone• IUPAC: cyclohexanone• CAS: 108-94-1• EC: 203-631-1• Wzór: C6H10O• Masa: 98.14 g/molUWAGAZwroty wskazujące rodzaj zagrożenia (H):H226: Łatwopalna ciecz i paryH332: Działa szkodliwie w następstwie wdychaniaP210: Przechowywać z dala od źródeł ciepła, gorących powierzchni, źródełiskrzenia, otwartego ognia i innych źródeł zapłonu. Nie palićAnhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

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

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

MW98.1LogP0.8HBD0HBA1RotB0TPSA17.1 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=98)✗ REOS (MW=98)✓ Lead-like Ro3
WłaściwośćWartośćOcena
Wchłanianie (GI)wysokie
Przepuszczalność BBBtak (przenika)
Biodostępność (Daina 2017)
55%
Profil CYP450CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
Alerty PAINS0
Alerty Brenka0
pKa (pH 7.4)7 (heuristic)
hERG (kardiotoks.)✓ nie
P-gp substrat
Ames mutagenność✓ nie
DILI (wątrobok.)
LogS (rozp. wod.)
Źródła (metodologia ADMET)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. et al.. (2026). "Inter-Atomic Synergy on Single-Atom Alloy Promotes Cyclohexanone Oxime Electrosynthesis.". https://doi.org/10.1002/adma.72807
  22. et al.. (2026). "Stabilized Bi(III) Sites Direct *NH2OH Pathway for Efficient Cyclohexanone Oxime Electrosynthesis.". https://doi.org/10.1002/adma.73997
  23. et al.. (2026). "In Situ Coordination Engineering of Fe Single Atoms Enables Efficient Electrocatalytic Cyclohexanone Oxime Synthesis.". https://doi.org/10.1021/acsnano.6c09284
  24. et al.. (2026). "A Bipolar Integrated Electro-Chemocatalysis System for Continuous-Flow Paired Synthesis of Cyclohexanone Oxime at Industrial-Relevant Current Density.". https://doi.org/10.1002/adma.73184
  25. et al.. (2026). "Hexacoordinate Ti-Anchored Single-Atom Pd Catalyst for High-Efficiency Cyclohexanone Ammoximation with H2 and O2.". https://doi.org/10.1021/jacs.6c01171
  26. (2026). "Cathodic oxygen-reduction-reaction-mediated active peroxide for oxidizing cyclohexanone to ε-caprolactone.". https://doi.org/10.1039/d6cc00041j
  27. et al.. (2026). "Tuning *OH Oxidativity via a Cu-Co(OH)2 Cocatalyst on a Hematite Photoanode for Selective Cyclohexanone Oxidation.". https://doi.org/10.1021/jacs.6c04083
  28. et al.. (2026). "Bi-modified Ni3S2 promotes selective nitrite-to-hydroxylamine reduction for cyclohexanone oxime synthesis.". https://doi.org/10.1039/d6cc02212j
  29. et al.. (2026). "High-Rate, Selective Electrosynthesis of Cyclohexanone Oxime via In Situ Generation and Release of Hydroxylamine on Bismuth.". https://doi.org/10.1021/jacs.6c05163
  30. Yanchun Liu, Zixuan Liu, Zhongling Lang et al.. (2026). "Efficient phenol-to-cyclohexanone hydrogenation enabled by hydrogen spillover in sub-nanometric Pd-polyoxovanadomolybdate catalysts". Polyoxometalates. https://doi.org/10.26599/POM.2026.9140109
  31. et al.. (2025). "Ambient Synthesis of Cyclohexanone Oxime via In Situ Produced Hydrogen Peroxide over Cobalt-Based Electrocatalyst.". https://doi.org/10.1002/advs.202413475
  32. et al.. (2025). "Photocatalytic Cyclohexanone Oxime Synthesis from Ambient Air and KA Oil.". https://doi.org/10.1021/jacs.5c03187
  33. et al.. (2025). "Extraction of Phenolic Compounds with the Highly Efficient Novel Coextractants Cyclohexanone and Methyl Isobutyl Ketone.". https://doi.org/10.1021/acsomega.5c03792
  34. et al.. (2025). "Cyclohexanone and metabolites exposure in critically Ill neonates and children.". https://doi.org/10.1038/s41390-025-04027-8
  35. et al.. (2025). "Dehydroabietyl squaramide incorporating chiral pyrrolidine for highly diastereo- and enantioselective Michael reaction between cyclohexanone and β-nitrostyrenes.". https://doi.org/10.1039/d5ra06081h
  36. et al.. (2025). "Optimization of growth and induction conditions for the production of recombinant whole cell cyclohexanone monooxygenase in Escherichia coli.". https://doi.org/10.1038/s41598-025-99461-3
  37. et al.. (2025). "Dual redox effects of 2,6-bis-(4-hydroxyl-3-methoxybenzylidene) cyclohexanone (BHMC) on human liver cancer cells, HepG2 via ROS, glutathione and Nrf2/Keap1 pathway.". https://doi.org/10.1038/s41598-025-19874-y
  38. et al.. (2025). "Selective dehydrogenation of cyclohexanol to cyclohexanone over biomorphic Cu/ZnO catalysts.". https://doi.org/10.1038/s41598-025-04414-5
  39. Singh W, Brown NL, McCue HV et al.. (2024). "Rational design of a cyclohexanone dehydrogenase for enhanced α,β-desaturation and substrate specificity.". Chemical science. https://doi.org/10.1039/d3sc04009g
  40. (2020). "In silico and in vitro anti-inflammatory evaluation of 2,6-bis-(3'-ethoxy, 4'-hydroxybenzylidene)-cyclohexanone, 2,6-bis-(3'-Bromo,4'-methoxybenzylidene)-cyclohexanone, and 2,6-bis- (3',4'-dimethoxybenzylidene)-cyclohexanone". Journal of Applied Pharmaceutical Science. https://doi.org/10.7324/japs.2020.10613
  41. Anonymous. "Isobaric VaporLiquid Equilibrium for Binary Systems of Cyclohexanone + Benzene, Cyclohexanone + Toluene, and Cyclohexanone + pXylene at 101.3 kPa.". https://doi.org/10.1021/acs.jced.6b00877.s001. [DOI ↗]
  42. 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 ↗]
  43. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  44. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  45. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  46. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  47. 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 ↗]
  48. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  49. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  50. 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.
  51. Alexandre C. Dimian. 2008. "Chemical process design." John Wiley [distributor].
  52. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
  53. 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.
🧪 Asystent przygotowania roztworu (Smart Prep) MolGod_PREP_2

Wpisz co chcesz przygotować — wygeneruję SOP

Przykłady poniżej — kliknij żeby wstawić:
Gotowe przepisy:
📚 Przegląd literatury naukowej — CAS 108-94-1MolGod_LITHUB_MAIN
⭐ Najważniejsze odkrycia (literatura naukowa) 20 publikacji
🏆 CAS 108-94-1 — multi-criteria ranking (W12): 30% cytowania · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    Yan M; Kawamata Y; Baran PS (2017) · Chemical reviews
    Dlaczego ważne: Must-cite (kanon) · wysoki impact (1763 citations)
    SCORE 14.09 Mechanizm MUST-CITE Citations: 1763 DOI ↗
  2. #2
    et al. (2026) · Advanced Materials
    Dlaczego ważne: Aktualna (2026) · open access
    SCORE 10.88 Mechanizm Citations: 2 Open Access DOI ↗ PubMed ↗
  3. #3
    et al. (2025) · Advanced Science
    Dlaczego ważne: Aktualna (2025) · open access
    SCORE 10.18 Mechanizm Citations: 5 Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2026) · Advanced Materials
    Dlaczego ważne: Aktualna (2026) · open access
    SCORE 8.75 Mechanizm Citations: 1 Open Access DOI ↗ PubMed ↗
  5. #5
    (2020) · Journal of Applied Pharmaceutical Science
    Dlaczego ważne: Open access
    SCORE 8.37 Mechanizm Citations: 10 Open Access DOI ↗
  6. #6
    et al. (2025) · Journal of the American Chemical Society
    Dlaczego ważne: Aktualna (2025)
    SCORE 8.14 Mechanizm Citations: 6 DOI ↗ PubMed ↗
  7. #7
    et al. (2025) · Scientific Reports
    Dlaczego ważne: Aktualna (2025) · open access
    SCORE 7.95 Farmakologia Citations: 1 Open Access DOI ↗ PubMed ↗
  8. #8
    et al. (2026) · Journal of the American Chemical Society
    Dlaczego ważne: Aktualna (2026) · open access
    SCORE 7.85 Mechanizm Open Access DOI ↗ PubMed ↗
  9. #9
    et al. (2025) · Scientific Reports
    Dlaczego ważne: Aktualna (2025) · open access
    SCORE 7.68 Przemysł Citations: 2 Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2026) · Journal of the American Chemical Society
    Dlaczego ważne: Aktualna (2026)
    SCORE 7.2 Mechanizm DOI ↗ PubMed ↗
  11. #11
    et al. (2025) · Scientific Reports
    Dlaczego ważne: Aktualna (2025) · open access
    SCORE 7.05 Przemysł Open Access DOI ↗ PubMed ↗
  12. #12
    Yanchun Liu, Zixuan Liu, Zhongling Lang et al. (2026) · Polyoxometalates
    Dlaczego ważne: Aktualna (2026) · open access
    SCORE 7.05 Mechanizm Open Access DOI ↗
  13. #13
    et al. (2026) · Advanced Materials
    Dlaczego ważne: Aktualna (2026)
    SCORE 6.4 Mechanizm DOI ↗ PubMed ↗
  14. #14
    Long Chen; Shanyong Chen; Xiaoqing Qiu (2026) · Chemical Communications
    Dlaczego ważne: Aktualna (2026)
    SCORE 6.4 Mechanizm DOI ↗ PubMed ↗
  15. #15
    et al. (2026) · Chemical Communications
    Dlaczego ważne: Aktualna (2026)
    SCORE 6.4 Mechanizm DOI ↗ PubMed ↗
  16. #16
    et al. (2025) · Pediatric Research
    Dlaczego ważne: Aktualna (2025) · open access
    SCORE 6.25 Mechanizm Open Access DOI ↗ PubMed ↗
  17. #17
    et al. (2025) · RSC Advances
    Dlaczego ważne: Aktualna (2025) · open access
    SCORE 6.25 Mechanizm Open Access DOI ↗ PubMed ↗
  18. #18
    Singh W, Brown NL, McCue HV et al. (2024) · Chemical science
    Dlaczego ważne: Aktualna (2024) · open access
    SCORE 6.25 Mechanizm Open Access DOI ↗ PubMed ↗
  19. #19
    et al. (2026) · ACS Nano
    Dlaczego ważne: Aktualna (2026)
    SCORE 5.6 Mechanizm DOI ↗ PubMed ↗
  20. #20
    Wu Y; Zhao J; Wang C et al. (2023) · Nature communications
    Dlaczego ważne: Must-cite (kanon) · aktualna (2023)
    SCORE 4.7 Przemysł MUST-CITE DOI ↗
🔬 HPLC — metody i parametry — CAS 108-94-1MolGod_HPLCHUB_MAIN
🔬 Metody HPLC/GC (1 metoda)
📄
Elucidation of the Relationships between H-Bonding Patterns and Excited State Dynamics in Cyclovalone
HPLCMolecules201478% ✓CC-BYResearch method (specificity)
Kolumna: C18, 150 x 3.9 mm
Faza: was a mixture of ACN and 0.5% citric acid buffer, adjusted to…
Detekcja: UV 420 nm
Lamperti M, Maspero A, Tønnesen H, Bondani M, Nardo L. Elucidation of the Relationships between H-Bonding Patterns and Excited State Dynamics in Cyclovalone. Molecules. 2014;19:13282-13304. doi:10.3390/molecules190913282
Cyclovalone is a synthetic curcumin derivative in which the keto-enolic system is replaced by a cyclohexanone ring. This modification of the chemical structure might in principle result in an excited state that is more stable than that of curcumin, which in turn should produce an enhanced phototoxicity. Indeed, although curcumin exhibits photosensitized antibacterial activity, this compound is characterized by very fast excited-state dynamics which limit its efficacy as a photosensitizer. In previous works we showed that the main non-radiative decay pathway of keto-enolic curcuminoids is through excited-state transfer of the enolic proton to the keto-oxygen. Another effective deactivation pathway involves an intermolecular charge transfer mechanism occurring at the phenyl rings, made possible by intramolecular H-bonding between the methoxy and the hydroxyl substituent. In this paper we present UV-Vis and IR absorption spectra data with the aim of elucidating the intramolecular charge distribution of this compound and its solvation patterns in different environments, with particular focus on solute-solvent H-bonding features. Moreover, we discuss steady state and time-resolved fluorescence data that aim at characterizing the excited-state dynamics of cyclovalone, and we compare its decay photophysics to that of curcumin. Finally, because during the characterization procedures we found evidence of very fast photodegradation of cyclovalone, its photostability in four organic solvents was studied by HPLC and the corresponding relative degradation rates were calculated.
cyclovalonecurcuminoidphotosensitizerinfrared and UV-Vis absorptionfluorescenceH-bondingphotodegradation
📈 Walidacja metody (ICH Q2)

Brak danych walidacyjnych. Skontaktuj się z autorem metody.

Parametry wg: ICH Q2(R2) ↗

🔧 Troubleshooting HPLC/GC
Szerokie piki / tailing
Przyczyny: Zużyta kolumna, złe pH fazy, przeciążenie kolumny, dead volume
Rozwiązanie: Wymień kolumnę, sprawdź pH buforu (±0.2), zmniejsz objętość nastrzyku, sprawdź połączenia
Dryft linii bazowej
Przyczyny: Zanieczyszczona faza ruchoma, gradient, temperatura niestabilna
Rozwiązanie: Odgazuj fazę, filtruj 0.22 µm, stabilizuj temperaturę kolumny, przemyj system
Brak piku
Przyczyny: Zła długość fali, substancja nie eluuje, rozkład termiczny, zła faza
Rozwiązanie: Sprawdź λmax, wydłuż gradient, obniż temperaturę, zmień fazę ruchomą
Piki duchów (ghost peaks)
Przyczyny: Zanieczyszczenie systemu, carry-over, zanieczyszczone fiolki
Rozwiązanie: Wyczyść system (MeOH/H₂O), użyj nowych fiolek, wstrzyknij blank
Niski odzysk
Przyczyny: Adsorpcja na ściankach, niedostateczna ekstrakcja, rozkład
Rozwiązanie: Dodaj IS, silanizuj szkło, zoptymalizuj ekstrakcję, sprawdź stabilność

Źródła: Snyder, Kirkland & Dolan ↗, Waters ↗

Kompletny przewodnik po metodzie HPLC Recenzowane

Scenariusze specyficzne dla cząsteczki, rozwiązywanie problemów i odniesienia literaturowe

Molecular Predictor

Predicted parameters for this molecule (CAS 108-94-1) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
3.2 min
Range: 2.24 – 4.16
confidence: medium
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
= 5.095 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

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

Prawdziwy problem chemika

First gradient — what to do step by step

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

Jak to rozwiązujemy

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

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

3

Consumption Calculator

4

Shopping List

One-click add to cart

Kalkulator interaktywny

Deep Education

Zrozumieć chemię fazy ruchomej

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

H = A + B/u + Cu

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

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

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

Cost Savings Calculator

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

1. Solwenty — ACN vs MeOH

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

2. Kolumna — z guard vs bez

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

3. Method development — SOP vs scratch

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

4. Fast gradient (high-throughput) — ROI

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

Najczęściej zadawane pytania

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

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

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=98.14, CAS 108-94-1) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

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

Gradient Problem From The Lab

Ghost peaks w ostatnim dniu stability

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

Our Gradient Strategy

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

Gradient Visualizer

Gradient Timeline

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

Slope & Dwell Volume Test

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

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

Snyder-Dolan LSS Model

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

Najczęściej zadawane pytania

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

Source: Snyder Seminar

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

Source: LCGC

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla cyclohexanone (logP=) → szacunkowe Rt=— 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

How to prepare the mobile phase for the first time

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

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

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

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

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

Najczęściej zadawane pytania

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=98.14 (CAS 108-94-1) use a standard C18 100 Å column.

Source: Phenomenex Guide

Detection Gotcha

What is „system suitability" and do I have to do it?

The teacher said „run an SST". You have no idea what that is. The USP method has a checklist — 4 parameters. Which are critical?

DAD Settings

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

Alternative Detectors

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

Validation Reality Check

OOS investigation — 1 batch fail per spec

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

USP <621> + ICH Q2(R1) Criteria

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

Pre-Flight SST Checklist

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

Regulatory Compliance

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

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

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

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

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

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

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

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

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

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

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

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

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

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

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

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

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

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

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

Interactive Troubleshooting Tree

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

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

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

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

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

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

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

Diagnoza: Status lampki na detektorze — zielona?

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

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

Diagnoza: Is the sample >0.1 mg/mL?

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

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

Diagnoza: Do you filter samples through 0.22 μm?

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

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

Diagnoza: Jaki slope %B/min?

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

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

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

Diagnoza: Number of injections? >2000?

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

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

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

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

⏰ 5 min ✓ 90% success rate

Najczęściej zadawane pytania

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

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 cyclohexanone (CAS 108-94-1) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

Prep Mistakes That Ruined The Run

How to prepare the mobile phase for the first time

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

Sample Prep Protocol

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

Why Filter 0.22 μm?

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

Complete Method PDF

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

Analiza powypadkowa — prawdziwe historie porażek Wnioski

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

Method transfer from Warsaw to Krakow failed

R&D team, 2 sites 2025-09-18 Poziom 5/5
Co się stało:

At first we ran it in the Warsaw lab. Transfer to Kraków: every Rt shifted +0.8 min, Rs borderline at 1.9-2.1. Investigation: buffers from different manufacturers (Merck vs Sigma-Aldrich) differed by 0.2 in pH. 6 weeks of transfer revalidation.

💡 Lekcja:

Transfer requires a SPEC for the buffer (manufacturer, grade, LOT). Not just „NH4HCO3 10 mM pH 7.0". Run a preliminary system suitability on the new instrument before the full transfer.

Peak tailing ruined my results

Anna K., PhD student, Warszawa 2024-03 Poziom 3/5
Co się stało:

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

Cześć — jestem wytrenowany na wszystkich scenariuszach, FAQ i literaturze dla tej metody. Zapytaj mnie o cokolwiek.

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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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⚠️ 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 108-94-1). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
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Ethyl ether
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📄 Certyfikaty Analiz (CoA) CAS 108-94-1 brak MolGod_COA_2

Brak certyfikatów dla tego produktu w bazie.

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

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

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [link ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [link ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [link ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [link ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [link ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [link ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [link ↗] — Excipient-grade CoA standard for non-API ingredients
📈 Predyktor widma UV-VIS (200-400 nm) λmax 291 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400291 nmA = ε·c·lA / Aₘₐₓ (%)
ZwiązekCyclohexanone
λmax291 nm
λmin270 nm
εmax (M⁻¹·cm⁻¹)15
Rozpuszczalnik (zapytanie)water
Rozpuszczalnik (referencja)cyclohexane
Stężenie (M)1e-4
Długość drogi (cm)1
FWHM krzywej42 nm

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

📚 Naukowe referencje (Chicago Author-Date)
  1. et al.. (2026). "Inter-Atomic Synergy on Single-Atom Alloy Promotes Cyclohexanone Oxime Electrosynthesis.". https://doi.org/10.1002/adma.72807 [DOI]
  2. et al.. (2026). "Stabilized Bi(III) Sites Direct *NH2OH Pathway for Efficient Cyclohexanone Oxime Electrosynthesis.". https://doi.org/10.1002/adma.73997 [DOI]
  3. et al.. (2026). "In Situ Coordination Engineering of Fe Single Atoms Enables Efficient Electrocatalytic Cyclohexanone Oxime Synthesis.". https://doi.org/10.1021/acsnano.6c09284 [DOI]
  4. et al.. (2026). "A Bipolar Integrated Electro-Chemocatalysis System for Continuous-Flow Paired Synthesis of Cyclohexanone Oxime at Industrial-Relevant Current Density.". https://doi.org/10.1002/adma.73184 [DOI]
  5. et al.. (2026). "Hexacoordinate Ti-Anchored Single-Atom Pd Catalyst for High-Efficiency Cyclohexanone Ammoximation with H2 and O2.". https://doi.org/10.1021/jacs.6c01171 [DOI]
  6. (2026). "Cathodic oxygen-reduction-reaction-mediated active peroxide for oxidizing cyclohexanone to ε-caprolactone.". https://doi.org/10.1039/d6cc00041j [DOI]
  7. et al.. (2026). "Tuning *OH Oxidativity via a Cu-Co(OH)2 Cocatalyst on a Hematite Photoanode for Selective Cyclohexanone Oxidation.". https://doi.org/10.1021/jacs.6c04083 [DOI]
  8. et al.. (2026). "Bi-modified Ni3S2 promotes selective nitrite-to-hydroxylamine reduction for cyclohexanone oxime synthesis.". https://doi.org/10.1039/d6cc02212j [DOI]
  9. et al.. (2026). "High-Rate, Selective Electrosynthesis of Cyclohexanone Oxime via In Situ Generation and Release of Hydroxylamine on Bismuth.". https://doi.org/10.1021/jacs.6c05163 [DOI]
  10. Yanchun Liu, Zixuan Liu, Zhongling Lang et al.. (2026). "Efficient phenol-to-cyclohexanone hydrogenation enabled by hydrogen spillover in sub-nanometric Pd-polyoxovanadomolybdate catalysts". Polyoxometalates. https://doi.org/10.26599/POM.2026.9140109 [DOI]
  11. et al.. (2025). "Ambient Synthesis of Cyclohexanone Oxime via In Situ Produced Hydrogen Peroxide over Cobalt-Based Electrocatalyst.". https://doi.org/10.1002/advs.202413475 [DOI]
  12. et al.. (2025). "Photocatalytic Cyclohexanone Oxime Synthesis from Ambient Air and KA Oil.". https://doi.org/10.1021/jacs.5c03187 [DOI]
  13. et al.. (2025). "Extraction of Phenolic Compounds with the Highly Efficient Novel Coextractants Cyclohexanone and Methyl Isobutyl Ketone.". https://doi.org/10.1021/acsomega.5c03792 [DOI]
  14. et al.. (2025). "Cyclohexanone and metabolites exposure in critically Ill neonates and children.". https://doi.org/10.1038/s41390-025-04027-8 [DOI]
  15. et al.. (2025). "Dehydroabietyl squaramide incorporating chiral pyrrolidine for highly diastereo- and enantioselective Michael reaction between cyclohexanone and β-nitrostyrenes.". https://doi.org/10.1039/d5ra06081h [DOI]
  16. et al.. (2025). "Optimization of growth and induction conditions for the production of recombinant whole cell cyclohexanone monooxygenase in Escherichia coli.". https://doi.org/10.1038/s41598-025-99461-3 [DOI]
  17. et al.. (2025). "Dual redox effects of 2,6-bis-(4-hydroxyl-3-methoxybenzylidene) cyclohexanone (BHMC) on human liver cancer cells, HepG2 via ROS, glutathione and Nrf2/Keap1 pathway.". https://doi.org/10.1038/s41598-025-19874-y [DOI]
  18. et al.. (2025). "Selective dehydrogenation of cyclohexanol to cyclohexanone over biomorphic Cu/ZnO catalysts.". https://doi.org/10.1038/s41598-025-04414-5 [DOI]
  19. Singh W, Brown NL, McCue HV et al.. (2024). "Rational design of a cyclohexanone dehydrogenase for enhanced α,β-desaturation and substrate specificity.". Chemical science. https://doi.org/10.1039/d3sc04009g [DOI]
  20. (2020). "In silico and in vitro anti-inflammatory evaluation of 2,6-bis-(3'-ethoxy, 4'-hydroxybenzylidene)-cyclohexanone, 2,6-bis-(3'-Bromo,4'-methoxybenzylidene)-cyclohexanone, and 2,6-bis- (3',4'-dimethoxybenzylidene)-cyclohexanone". Journal of Applied Pharmaceutical Science. https://doi.org/10.7324/japs.2020.10613 [DOI]
  21. Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
  22. Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
  23. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
  24. Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
  25. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  26. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  27. Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
  28. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  29. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  30. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  31. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  32. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  33. Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
  34. Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
  35. Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
  36. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

📖 The λmax = 291 nm value comes from a database/literature. No independent cross-confirmation (NIST / CrossRef / PubChem) — cross-verification unavailable.

REST: /wp-json/molgod/v1/spectra/uv-vis/108-94-1?solvent=water&path_length_cm=1

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Bibliografia (rozszerzona) (5)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Isobaric VaporLiquid Equilibrium for Binary Systems of Cyclohexanone + Benzene, Cyclohexanone + Toluene, and Cyclohexanone + pXylene at 101.3 kPa.". https://doi.org/10.1021/acs.jced.6b00877.s001. link [dostep: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Solubilities of Adipic Acid in Cyclohexanol + Cyclohexanone Mixtures and Cyclohexanone + Cyclohexane Mixtures.". https://doi.org/10.1021/acs.jced.5b00880.s001. link [dostep: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921u. link [dostep: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Cyclohexanone.". https://doi.org/10.3403/10048033. link [dostep: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921. link [dostep: 2026-09-23] CC0 (metadata)
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📚 REFERENCJE (Bibliografia zbiorcza, Chicago Author-Date) 122 items

Wszystkie źródła naukowe cytowane w akordeonach powyżej dla CAS 108-94-1. Format: Chicago Manual of Style 17th ed., Author-Date system.

🗄️ Bazy danych naukowych

  1. PubChem. n.d. PubChem Compound Summary: CAS 108-94-1. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine.
  2. NIST. n.d. NIST Chemistry WebBook: CAS 108-94-1. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=108-94-1.
  3. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 108-94-1. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  4. 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.

📐 Standardy / Wytyczne

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

📖 Książki

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📘 Monografie

  1. IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 108-94-1. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

📄 Artykuły naukowe (peer-reviewed)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

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