Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
[email protected] · +86 186 5620 1888
Eapearl Chemical
Cyclohexanone, CAS 108-94-1 — chemical product label

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

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🧬 Visualizzatore di molecole 3D
Caricamento molecola...
Modello 3D Cyclohexanone, CAS 108-94-1, formula molecolare C6H10O, massa molare 98.14 g/mol

Dati trascritti da registri normativi e letteratura tecnica, con indicazione della fonte e dell'edizione. Non sostituiscono la scheda di dati di sicurezza del fornitore. I campi privi di fonte registrata sono contrassegnati come tali.

📊 Dati chimico-fisici — CAS 108-94-1MolGod_PROPHUB_MAIN
📊 Proprietà fisico-chimiche

Riferimento rapido

Formula: C6H10O
MW: 98.14 g/mol
CAS: 108-94-1
Aspetto: OILY LIQUID
Odore: ODOR REMINISCENT OF PEPPERMINT & ACETONE

Proprietà dettagliate

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

Proprietà Valore Unità Conditions Source
Punto di infiammabilità 43.9 °C (NTP, 1992)[1] CAMEO Chemicals ↗
Tensione di vapore 5.2 mmHg at 25 °C ; 10 mmHg at 38.7 °C (NTP, 1992)[1] CAMEO Chemicals ↗
Viscosità (η) 2.2 mPa.s (=cP) @ 25 °C[2][3] Hazardous Substances Data Bank (HSDB) ↗
Indice di rifrazione (nD) INDEX OF REFRACTION: 1.4507 @ 20 °C[2][3] Hazardous Substances Data Bank (HSDB) ↗
🔬 Proprietà avanzate

Identificatori chimici

SMILES: C1CCC(=O)CC1
InChI: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
InChIKey: JHIVVAPYMSGYDF-UHFFFAOYSA-N

Fonti dei dati: CAMEO Chemicals, Hazardous Substances Data Bank (HSDB)

Ultimo aggiornamento: non confermata

📚 Riferimenti scientifici (Chicago Author-Date) (3 sources)
  1. 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: Punto di infiammabilità · Tensione di vapore
  2. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Viscosità (η) · Indice di rifrazione (nD)
  3. NLM. Hazardous Substances Data Bank (HSDB). National Library of Medicine. ↗ dotyczy: Viscosità (η) · Indice di rifrazione (nD)
Panoramica chimica: CyclohexanoneMolGod_OVERVIEW_1
Formula molecolareC6H10O[1]
Peso molecolare98.14 g/mol[1]
Punto di fusione-31 °C[1]
Punto di ebollizione155.56 °C[1][2]
Densità0.95 g/cm³[1][3]
LogP (lipofilia)0.8[1]
Nome IUPACcyclohexanone[1]
SMILESC1CCC(=O)CC1[1]
InChIKeyJHIVVAPYMSGYDF-UHFFFAOYSA-N[1]

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

Fonti dei dati: PubChem (NLM/NIH)
Ultimo aggiornamento: 2026-09-21

📚 Riferimenti scientifici (Chicago Author-Date) (3 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Formula molecolare · Peso molecolare · Punto di fusione · Punto di ebollizione · Densità · LogP (lipofilia) · Nome IUPAC · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Punto di ebollizione
  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: Densità

RICERCA SCIENTIFICA

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

MOLECULE Bibliografia per-CAS (live da 13+ banche dati)

Fonti: 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 →
Stato normativo della sostanza
Questa sostanza è soggetta a requisiti normativi: gestione dei rifiuti pericolosi (BDO). Dettagli nella sezione "Stato normativo (REACH/ECHA/CLP)" e nella scheda SDS. Informazione normativa — non limita l'acquisto nel negozio.
🧮 Calcolatore stechiometricoMolGod_STOICH_1
🧪 Dati chimiciMolGod_CHEMDATA_1
Numero CAS
108-94-1
Formula molecolare
C6H10O
Massa molare
98.14 g/mol
Nome IUPAC (EN)
cyclohexanone
SMILES
C1CCC(=O)CC1
InChIKey
JHIVVAPYMSGYDF-UHFFFAOYSA-N
📚 Scientific literature (20 articles)MolGod_LITSCI_1
Filtra:
Ordina:
📈 Cronologia delle pubblicazioni
2020
2024
2025
2026
📡 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
154.9
Density
0.949

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

🔍 Identificatori esterniMolGod_EXTID_1
14 su 16 sistemi ID88%
DatabaseIdentificatoreAzioni
CAS Registry Number108-94-1Apri →
PubChem CID7967[1]Apri →
InChIKeyJHIVVAPYMSGYDF-UHFFFAOYSA-N[1]Apri →
InChIInChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2[1]
SMILESC1CCC(=O)CC1[1]
EC Number203-631-1[2]Apri →
ChEMBLCHEMBL18850[3]Apri →
DrugBankDB02060Apri →
KEGG CompoundC00414Apri →
HMDBHMDB0003315Apri →
ChemSpider7679[4]Apri →
UNII (FDA)5QOR3YM052Apri →
NSC Number (NCI)5711Apri →
WikiData QIDQ409178Apri →

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

📚 Riferimenti scientifici (Chicago Author-Date) (4 sources)
  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 (estesa) (6)

  1. ★★★★★ CANONICAL_PAPERS 💰 Paywall (probable) ✓ verificato 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 [consultato: 2026-11-07]
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato 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 [consultato: 2026-11-07] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Solubilities of Adipic Acid in Cyclohexanol + Cyclohexanone Mixtures and Cyclohexanone + Cyclohexane Mixtures.". https://doi.org/10.1021/acs.jced.5b00880.s001. link [consultato: 2026-11-07] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921u. link [consultato: 2026-11-07] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Cyclohexanone.". https://doi.org/10.3403/10048033. link [consultato: 2026-11-07] CC0 (metadata)
  6. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921. link [consultato: 2026-11-07] CC0 (metadata)
📡 Spettroscopia — CAS 108-94-1MolGod_SPECHUB_MAIN
📊 Spettri (NMR, IR, MS, UV-Vis) (1)

Tipi di spettri disponibili: IR

Spettro IR (KBr, 4000-400 cm⁻¹)

440 punti dati · Fonte: NIST WebBook · NIST ↗ · 📥 JCAMP-DX
🎓 Guida all'interpretazione degli spettri (per studenti)
Come leggere uno spettro IR
  • 3200-3600 cm⁻¹ — stiramento O-H (picco allargato = legame a idrogeno)
  • 2850-3000 cm⁻¹ — stiramento C-H (sp³)
  • 1650-1750 cm⁻¹ — stiramento C=O (chetoni, aldeidi, esteri)
  • 1400-1600 cm⁻¹ — vibrazioni dell'anello aromatico
  • 1000-1300 cm⁻¹ — stiramento C-O (eteri, alcoli)
  • Nessun assorbimento = gruppo funzionale assente → confrontare con un riferimento

Fonti: LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 Riferimenti scientifici (Chicago Author-Date) (7 sources)
  1. National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
  2. Spectral Database for Organic Structure Determination (SDBS). 2024. National Institute of Advanced Industrial Science and Technology (AIST), Japan. Accessed 2025-01-01. ↗
  3. Ulrich, Eldon L., Hideo Akutsu, John F. Doreleijers, Yoko Harano, Yannis E. Ioannidis, Jundong Lin, Miron Livny, et al. 2008. "BioMagResBank." Nucleic Acids Research 36 (D1): D402–D408. [DOI ↗]
  4. Horai, Hisayuki, Masanori Arita, Shigehiko Kanaya, Yoshito Nihei, Tasuku Ikeda, Kazuhiro Suwa, Yuya Ojima, et al. 2010. "MassBank: A Public Repository for Sharing Mass Spectral Data for Life Sciences." Journal of Mass Spectrometry 45 (7): 703–714. [DOI ↗]
  5. Linstrom, P.J., and W.G. Mallard, eds. 2024. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. ↗
  6. McDonald, M. Shane, Mike McAvoy, and Ajit Bhalerao. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. [DOI ↗]
  7. PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
Proprietà strutturaliMolGod_STRUCT3D_1

Caricamento dei dati strutturali...

❓ Domande frequenti (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).
Utile?
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.
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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.
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Scarica i file di strutturaMolGod_STRDL_1

File di struttura molecolare dal database PubChem (NIH). Compatibili con i programmi: Avogadro, PyMOL, Jmol, ChemDraw.

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

🔄 Convertitore di unità di concentrazione LIVE MolGod_UNITCONV_1

Inserisci la concentrazione Cyclohexanone in qualsiasi unità — il resto verrà calcolato automaticamente.

MW: 98.14 g/mol · IUPAC Gold Book ↗

⚗️ Formule di conversione + citazioni (per formula)
ConversionFormulaAccuratezzaSource
% (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 fonti autorevoli)
  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
Strutture molecolari similiMolGod_SIMSTR_1

Caricamento di strutture simili...

🧪 Procedura guidata di preparazione della soluzione WIZARD MolGod_PREP_1
① Seleziona la concentrazione
② Volume finale
③ Solvente

Calcoli secondo: IUPAC Gold Book ↗, Merck ↗

Chimica computazionaleMolGod_COMPCHEM_1

Caricamento dei dati computazionali...

🛡️ Sicurezza — CAS 108-94-1MolGod_SAFEHUB_MAIN
Avviso sulle limitazioni dei dati. Le informazioni sulla sicurezza contenute in questa pagina hanno carattere informativo e non sostituiscono la scheda di dati di sicurezza (SDS) completa. Prima di utilizzare il prodotto, consultare la scheda di dati di sicurezza aggiornata del produttore e le linee guida GHS/CLP. La classificazione CLP riguarda la sostanza pura bulk, non i preparati commerciali.

Classificazione GHS/CLP — Regolamento (CE) n. 1272/2008 + UN GHS Rev. 9 (2021).

⚠ Attenzione (Warning)
GHS02 — Infiammabile
GHS02 Infiammabile
GHS07 — Irritante / nocivo
GHS07 Irritante / nocivo

🚨 Indicazioni di pericolo (H)

  • H226 — Liquido e vapori infiammabili.
  • H332 — Nocivo se inalato.

🛡 Consigli di prudenza (P)

  • P210 — Tenere lontano da fonti di calore, superfici calde, scintille, fiamme libere o altre fonti di accensione. Non fumare.

✓ Classificazione armonizzata ai sensi dell'allegato VI del regolamento CLP (CE) 1272/2008 (classificazione ufficiale, vincolante). Numero indice: 606-010-00-7.

Riferimento (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 — Gruppo 3: non classificabile quanto alla cancerogenicità per l'uomo (valutato dall'IARC). (Valutazione indipendente delle evidenze di cancerogenicità da parte di IARC/WHO — integra la classificazione CLP soprastante.)
Riferimento (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/.
Classificazione dall'elenco locale MOL-GOD (snapshot) — non verificata rispetto all'elenco IARC corrente. Verifica

Traduzioni: Regolamento CLP (CE) 1272/2008, Allegato III e IV. Dati: PubChem/NLM.

📚 Riferimenti scientifici consolidati — Chicago Author-Date 10 sources

Riferimenti raccolti da tutte le schede del 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, Normative
  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

Le schede con riferimenti propri (Emergency, PPE, Storage, Waste) contengono ulteriori voci bibliografiche all'interno delle rispettive sezioni.

📈 Statistica analitica (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Incolla una serie di misure replicate (CSV oppure un numero per riga). Il calcolatore calcolerà la media, la deviazione standard e il 95% CI, e rileverà gli outlier (Grubbs + Dixon Q).

Separatore: virgola, spazio, tab, nuova riga. Min 3 misurazioni.
📐 Formule statistiche
  • x̄ = Σxᵢ / n — media aritmetica
  • s² = Σ(xᵢ - x̄)² / (n-1) — varianza campionaria
  • s = √s² — deviazione standard
  • RSD% = (s / x̄) × 100% — deviazione standard relativa
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test di Grubbs
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Calcolatore di ricette per tamponi UNIQUE
Bibliografia: Valori di pKa da Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Scegli un tampone dall'elenco di 20 sistemi popolari → inserisci il pH target → otterrai una ricetta esatta con le masse da pesare.

Passo 1: Scegli un sistema tampone

📜 Cronologia delle ricette (ultime 10)
Stato farmacologico

Prekliniczny

Phase I
Phase II
Phase III
Approvato

Preclinico — nessun dato da studi sull'uomo.

ChEMBL CHEMBL18850 ↗

Bibliografia (estesa) (5)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato 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 [consultato: 2026-11-07] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Solubilities of Adipic Acid in Cyclohexanol + Cyclohexanone Mixtures and Cyclohexanone + Cyclohexane Mixtures.". https://doi.org/10.1021/acs.jced.5b00880.s001. link [consultato: 2026-11-07] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921u. link [consultato: 2026-11-07] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Cyclohexanone.". https://doi.org/10.3403/10048033. link [consultato: 2026-11-07] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921. link [consultato: 2026-11-07] CC0 (metadata)
🚚 Classificazione di trasporto (ADR / IATA / IMDG) UN 1915
Numero UN
UN 1915
UN number per the indicated source. Verify the transport class and packing group in ADR Table A / UN Model Regulations before shipment. Sugerowana z klasyfikacji GHS — WYMAGA WERYFIKACJI.
Source: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Trasporto stradale

Classe:
Gruppo di imballaggio:
Nome di spedizione:

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

📅 Project Planner — Gestore degli esperimenti di laboratorio NOVITÀ

Pianifica l'intero progetto di laboratorio: aggiungi esperimenti con reagenti, repliche e durata. Otterrai un diagramma di Gantt, una lista degli acquisti (con link al negozio!), un budget con un margine del 10% e una matrice dei rischi GHS.

🧪 Solubilità e compatibilità con i solventi MolGod_SOLUB_1
Molecola
Cyclohexanone
Formula
C6H10O
logP (XLogP3)
0.80
Massa (g/mol)
98.14
Polarità
Moderata

⚠️ Stima GC (Hoftyzer-Van Krevelen). Nessun dato HSP di letteratura per questo CAS — precisione ±2 MPa½. Verificare sperimentalmente.

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..

Solvente Compat. Ra Visuale GC-MS HPLC Applications Riferimenti
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
Acetone——brak 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
DMSO——brak podstawy✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF——brak 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
Hexane——brak podstawy✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene——brak podstawy✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Riferimenti scientifici per i solventi (Chicago Author-Date) — clicca per espandere

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 della solubilità (applicata nella previsione della compatibilità):
  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 — Tripletta HSP (dD, dP, dH) + formula 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 — Set tabulare completo di 250+ solventi (ε, μ, donicità, numeri di accettore).
  8. PubChem Compound Database — CAS 108-94-1 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Bibliografia completa nell'accordion RIFERIMENTI (in fondo alla pagina) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Verifica la compatibilità della reazione MolGod_RXNCOMP_1
2 2 0
Salute: 2/4
Infiammabilità: 2/4
Reattività: 0/4
Secondo NFPA 704 / calcolato dai codici H

Verifica se Cyclohexanone è compatibile con un altro reagente

📦 Matrice di compatibilità di stoccaggio
Acidi Bases Ossidanti Infiammabile Tossico Gazy
Acidi ✓ ✗ ✗ ✗ ⚠ ✗
Bases ✗ ✓ ⚠ ⚠ ⚠ ⚠
Ossidanti ✗ ⚠ ✓ ✗ ⚠ ✗
Infiammabile ✗ ⚠ ✗ ✓ ⚠ ✗
Tossico ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Conservabili insieme · ⚠ Attenzione · ✗ NON conservare insieme · OSHA Chemical Segregation ↗

Dati di compatibilità da: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Calcolatori da laboratorio (8) MolGod_LABCALC_1
Dilution (C₁V₁=C₂V₂)
Molarità (M=n/V)
Tampone pH (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Massa → Moli
Concentration % → M
ppm → mg/L
Temperature C↔F↔K

Formule verificate: IUPAC Gold Book ↗, DOI ↗

📊 Database di spettri spettroscopici MolGod_SPECDB_3
📋 Generatore di protocolli di laboratorio MolGod_PROTOCOL_1

Protocollo generato sulla base di: GHS SDS, Aldrich Lab Guide ↗

🏷️ Generatore di etichette (QR) MolGod_LABEL_1
Cyclohexanone• Ketohexamethylene / Pimelic ketone• IUPAC: cyclohexanone• CAS: 108-94-1• EC: 203-631-1• Formula: C6H10O• Massa: 98.14 g/molATTENZIONEINDICAZIONI DI PERICOLO GHS:H226: Liquido e vapori infiammabili.H332: Nocivo se inalato.P210: Tenere lontano da fonti di calore, superfici calde, scintille, fiammelibere o altre fonti di accensione. Non fumare.Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)
Caricamento delle predizioni ADMET…
🧪 Assistente di preparazione della soluzione (Smart Prep) MolGod_PREP_2

Inserisci cosa vuoi preparare — genererò una SOP

Esempi qui sotto — clicca per inserire:
Ricette predefinite:
📚 Panoramica della letteratura scientifica — CAS 108-94-1MolGod_LITHUB_MAIN
⭐ Risultati principali (letteratura scientifica) 20 publications
🏆 CAS 108-94-1 — multi-criteria ranking (W12): 30% citazioni · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    Yan M; Kawamata Y; Baran PS (2017) · Chemical reviews
    Perché è importante: Must-cite (canone) · wysoki impact (1763 citations)
    SCORE 14.09 Meccanismo MUST-CITE Citations: 1763 DOI ↗
  2. #2
    et al. (2026) · Advanced Materials
    Perché è importante: Recente (2026) · open access
    SCORE 10.88 Meccanismo Citations: 2 Open Access DOI ↗ PubMed ↗
  3. #3
    et al. (2025) · Advanced Science
    Perché è importante: Recente (2025) · open access
    SCORE 10.18 Meccanismo Citations: 5 Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2026) · Advanced Materials
    Perché è importante: Recente (2026) · open access
    SCORE 8.75 Meccanismo Citations: 1 Open Access DOI ↗ PubMed ↗
  5. #5
    Bambang Wijianto; Ritmaleni Ritmaleni; Hari Purnomo; Arief Nurrochmad (2020) · Journal of Applied Pharmaceutical Science
    Perché è importante: Open access
    SCORE 8.37 Meccanismo Citations: 10 Open Access DOI ↗
  6. #6
    et al. (2025) · Journal of the American Chemical Society
    Perché è importante: Recente (2025)
    SCORE 8.14 Meccanismo Citations: 6 DOI ↗ PubMed ↗
  7. #7
    et al. (2025) · Scientific Reports
    Perché è importante: Recente (2025) · open access
    SCORE 7.95 Farmacologia Citations: 1 Open Access DOI ↗ PubMed ↗
  8. #8
    et al. (2026) · Journal of the American Chemical Society
    Perché è importante: Recente (2026) · open access
    SCORE 7.85 Meccanismo Open Access DOI ↗ PubMed ↗
  9. #9
    et al. (2025) · Scientific Reports
    Perché è importante: Recente (2025) · open access
    SCORE 7.68 Industria Citations: 2 Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2026) · Journal of the American Chemical Society
    Perché è importante: Recente (2026)
    SCORE 7.2 Meccanismo DOI ↗ PubMed ↗
  11. #11
    et al. (2025) · Scientific Reports
    Perché è importante: Recente (2025) · open access
    SCORE 7.05 Industria Open Access DOI ↗ PubMed ↗
  12. #12
    Yanchun Liu, Zixuan Liu, Zhongling Lang et al. (2026) · Polyoxometalates
    Perché è importante: Recente (2026) · open access
    SCORE 7.05 Meccanismo Open Access DOI ↗
  13. #13
    et al. (2026) · Advanced Materials
    Perché è importante: Recente (2026)
    SCORE 6.4 Meccanismo DOI ↗ PubMed ↗
  14. #14
    Long Chen; Shanyong Chen; Xiaoqing Qiu (2026) · Chemical Communications
    Perché è importante: Recente (2026)
    SCORE 6.4 Meccanismo DOI ↗ PubMed ↗
  15. #15
    et al. (2026) · Chemical Communications
    Perché è importante: Recente (2026)
    SCORE 6.4 Meccanismo DOI ↗ PubMed ↗
  16. #16
    et al. (2025) · Pediatric Research
    Perché è importante: Recente (2025) · open access
    SCORE 6.25 Meccanismo Open Access DOI ↗ PubMed ↗
  17. #17
    et al. (2025) · RSC Advances
    Perché è importante: Recente (2025) · open access
    SCORE 6.25 Meccanismo Open Access DOI ↗ PubMed ↗
  18. #18
    Singh W, Brown NL, McCue HV et al. (2024) · Chemical science
    Perché è importante: Recente (2024) · open access
    SCORE 6.25 Meccanismo Open Access DOI ↗ PubMed ↗
  19. #19
    et al. (2026) · ACS Nano
    Perché è importante: Recente (2026)
    SCORE 5.6 Meccanismo DOI ↗ PubMed ↗
  20. #20
    Wu Y; Zhao J; Wang C et al. (2023) · Nature communications
    Perché è importante: Must-cite (canone) · recente (2023)
    SCORE 4.7 Industria MUST-CITE DOI ↗
🔬 HPLC — metodi e parametri — CAS 108-94-1MolGod_HPLCHUB_MAIN
🔬 Metodi HPLC/GC (1 metoda)
📄
Elucidation of the Relationships between H-Bonding Patterns and Excited State Dynamics in Cyclovalone
HPLCMolecules201478% ✓CC-BYResearch method (specificity)
Colonna: C18, 150 x 3.9 mm
Fase: was a mixture of ACN and 0.5% citric acid buffer, adjusted to…
Rivelazione: 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
🔗 DOI🏠 PMC📚 PubMed📄 PDF
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
📈 Validazione del metodo (ICH Q2)

Nessun dato di validazione. Contattare l'autore del metodo.

Parametri secondo: ICH Q2(R2) ↗

🔧 Risoluzione problemi HPLC/GC
Picchi larghi / tailing
Cause: Colonna usurata, pH della fase errato, sovraccarico della colonna, dead volume
Soluzione: Sostituire la colonna, verificare il pH del tampone (±0.2), ridurre il volume di iniezione, controllare i raccordi
Deriva della linea di base
Cause: Fase mobile contaminata, gradiente, temperatura instabile
Soluzione: Degassare la fase, filtrare 0.22 µm, stabilizzare la temperatura della colonna, lavare il sistema
Nessun picco
Cause: Lunghezza d'onda errata, la sostanza non eluisce, decomposizione termica, fase errata
Soluzione: Verificare λmax, prolungare il gradiente, abbassare la temperatura, cambiare la fase mobile
Picchi fantasma (ghost peaks)
Cause: Contaminazione del sistema, carry-over, flaconcini contaminati
Soluzione: Pulire il sistema (MeOH/H₂O), usare nuove fiale, iniettare un bianco
Basso recupero
Cause: Adsorbimento sulle pareti, estrazione insufficiente, decomposizione
Soluzione: Aggiungi IS, silanizza la vetreria, ottimizza l'estrazione, verifica la stabilità

Fonti: Snyder, Kirkland & Dolan ↗, Waters ↗

Guida completa al metodo HPLC Revisione paritaria

Scenari specifici per la molecola, risoluzione dei problemi e riferimenti bibliografici

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.

Un vero problema del chimico

48 godzin stracone na niewidoczne piki

Day 1 — I prepared the sample, injected it, baseline flat. Day 2 — I repeated it 6× with different samples. Nothing. Wave check? Professor: "Take a look at the DAD scan". λ_max = 214 nm, and I had 254 nm set.

Come lo risolviamo

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

Calcolatore interattivo

Deep Education

Comprendere la chimica della fase mobile

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: —

Domande frequenti

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

Source: r/chemistry

Dla logP=0.8 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

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

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

Source: ResearchGate

Gradient Problem From The Lab

Stability studies — forced degradation

5 degradation conditions (acidic / alkaline / oxidation / light / temperature). You must separate all degradation products.

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.

Domande frequenti

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla cyclohexanone (logP=0.8) → szacunkowe Rt=3.20 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

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

Column Choice Dilemma

Why am I not seeing any peaks?

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.
Lesson learned (Student MSc, UW, 2024-10):
Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

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

Domande frequenti

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

First method — how do you know where to start?

Widzisz HPLC z 5 tabletkami na ekranie: Method · Sequence · Sample · Diagnosis · Service. Klikasz Method — "No method loaded". Co teraz?

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

Auto-dilution dla high-range samples

80% of samples in spec, 20% out-of-range (>120%). Manual re-dilution = 2h per day. How to automate it with the autosampler?

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

Domande frequenti

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

Why am I not seeing any peaks?

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.
Lesson learned (Student MSc, UW, 2024-10):
Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

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

Analisi forense — storie reali di fallimenti Lezioni apprese

Veri incidenti di chimici — cosa è successo, cosa ha aiutato, cosa evitare.

Ghost peaks w ostatnim dniu stability

Dr. Tomasz W., PhD pharmaceutical 2024-08-22 Poziom 4/5
Cosa è successo:

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.

💡 Lekcja:

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.

FDA finding — audit trail disabled

Director of QC, pharma 2025-11-04 Poziom 5/5
Cosa è successo:

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

💡 Lekcja:

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

Ask about this method

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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 108-94-1). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
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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)
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📄 Certificati di Analisi (CoA) CAS 108-94-1 nessuno MolGod_COA_2

Nessun certificato per questo prodotto nel database.

📚 Riferimenti scientifici (Chicago Author-Date) — fare clic per espandere

Standard di gestione dei lotti e di certificazione di laboratorio — 13 fonti indipendenti (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
📈 Predittore dello spettro UV-VIS (200-400 nm) λmax 291 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400291 nmA = ε·c·lA / Aₘₐₓ (%)
CompostoCyclohexanone
λmax291 nm
λmin270 nm
εmax (M⁻¹·cm⁻¹)15
Solvente (query)water
Solvente (riferimento)cyclohexane
Concentration (M)1e-4
Lunghezza del cammino ottico (cm)1
FWHM della curva42 nm

Modello: curva gaussiana centrata su λmax con scalatura secondo Beer-Lambert A = ε · c · l. Trasmittanza T = 10^(-A) · 100%.

📚 Riferimenti scientifici (Chicago Author-Date)
  1. 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]
  2. Anonymous. "Solubilities of Adipic Acid in Cyclohexanol + Cyclohexanone Mixtures and Cyclohexanone + Cyclohexane Mixtures.". https://doi.org/10.1021/acs.jced.5b00880.s001. [DOI]
  3. Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921u. [DOI]
  4. Anonymous. "Cyclohexanone.". https://doi.org/10.3403/10048033. [DOI]
  5. Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921. [DOI]
  6. et al.. (2026). "Inter-Atomic Synergy on Single-Atom Alloy Promotes Cyclohexanone Oxime Electrosynthesis.". https://doi.org/10.1002/adma.72807 [DOI]
  7. et al.. (2026). "Stabilized Bi(III) Sites Direct *NH2OH Pathway for Efficient Cyclohexanone Oxime Electrosynthesis.". https://doi.org/10.1002/adma.73997 [DOI]
  8. 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]
  9. 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]
  10. 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]
  11. (2026). "Cathodic oxygen-reduction-reaction-mediated active peroxide for oxidizing cyclohexanone to ε-caprolactone.". https://doi.org/10.1039/d6cc00041j [DOI]
  12. 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]
  13. et al.. (2026). "Bi-modified Ni3S2 promotes selective nitrite-to-hydroxylamine reduction for cyclohexanone oxime synthesis.". https://doi.org/10.1039/d6cc02212j [DOI]
  14. 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]
  15. 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]
  16. 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]
  17. et al.. (2025). "Photocatalytic Cyclohexanone Oxime Synthesis from Ambient Air and KA Oil.". https://doi.org/10.1021/jacs.5c03187 [DOI]
  18. 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]
  19. et al.. (2025). "Cyclohexanone and metabolites exposure in critically Ill neonates and children.". https://doi.org/10.1038/s41390-025-04027-8 [DOI]
  20. 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]
  21. 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]
  22. 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]
  23. et al.. (2025). "Selective dehydrogenation of cyclohexanol to cyclohexanone over biomorphic Cu/ZnO catalysts.". https://doi.org/10.1038/s41598-025-04414-5 [DOI]
  24. 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]
  25. (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]
  26. 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]
  27. 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]
  28. 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.
  29. 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.
  30. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  31. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  32. 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.
  33. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  34. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  35. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  36. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  37. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  38. 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]
  39. 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]
  40. 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.
  41. 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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📜 Brevetti (metadati pubblici) nessun dato MolGod_PATENT_2

Attualmente non sono stati trovati metadati brevettuali pubblici per questa sostanza in Crossref / OpenAlex. I dati verranno aggiornati automaticamente dopo il prossimo aggiornamento della cache (24h).

📚 Riferimenti (Chicago Author-Date) — fare clic per espandere
  1. 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.
  2. Anonymous. "Solubilities of Adipic Acid in Cyclohexanol + Cyclohexanone Mixtures and Cyclohexanone + Cyclohexane Mixtures.". https://doi.org/10.1021/acs.jced.5b00880.s001.
  3. Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921u.
  4. Anonymous. "Cyclohexanone.". https://doi.org/10.3403/10048033.
  5. Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921.
  6. et al.. (2026). "Inter-Atomic Synergy on Single-Atom Alloy Promotes Cyclohexanone Oxime Electrosynthesis.". https://doi.org/10.1002/adma.72807
  7. et al.. (2026). "Stabilized Bi(III) Sites Direct *NH2OH Pathway for Efficient Cyclohexanone Oxime Electrosynthesis.". https://doi.org/10.1002/adma.73997
  8. et al.. (2026). "In Situ Coordination Engineering of Fe Single Atoms Enables Efficient Electrocatalytic Cyclohexanone Oxime Synthesis.". https://doi.org/10.1021/acsnano.6c09284
  9. 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
  10. 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
  11. (2026). "Cathodic oxygen-reduction-reaction-mediated active peroxide for oxidizing cyclohexanone to ε-caprolactone.". https://doi.org/10.1039/d6cc00041j
  12. 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
  13. et al.. (2026). "Bi-modified Ni3S2 promotes selective nitrite-to-hydroxylamine reduction for cyclohexanone oxime synthesis.". https://doi.org/10.1039/d6cc02212j
  14. 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
  15. 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
  16. 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
  17. et al.. (2025). "Photocatalytic Cyclohexanone Oxime Synthesis from Ambient Air and KA Oil.". https://doi.org/10.1021/jacs.5c03187
  18. 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
  19. et al.. (2025). "Cyclohexanone and metabolites exposure in critically Ill neonates and children.". https://doi.org/10.1038/s41390-025-04027-8
  20. 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
  21. 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
  22. 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
  23. et al.. (2025). "Selective dehydrogenation of cyclohexanol to cyclohexanone over biomorphic Cu/ZnO catalysts.". https://doi.org/10.1038/s41598-025-04414-5
  24. 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
  25. (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
  26. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  27. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  28. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  29. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  30. 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.
  31. 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.
  32. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  33. 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.
  34. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  35. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  36. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  37. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/108-94-1?status=active&limit=10

Bibliografia (estesa) (5)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato 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 [consultato: 2026-11-07] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Solubilities of Adipic Acid in Cyclohexanol + Cyclohexanone Mixtures and Cyclohexanone + Cyclohexane Mixtures.". https://doi.org/10.1021/acs.jced.5b00880.s001. link [consultato: 2026-11-07] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921u. link [consultato: 2026-11-07] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Cyclohexanone.". https://doi.org/10.3403/10048033. link [consultato: 2026-11-07] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Cyclohexanone.". https://doi.org/10.3403/30307921. link [consultato: 2026-11-07] CC0 (metadata)
Dati da PubChemFonte: PubChem (NIH) · ChEMBL
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📚 RIFERIMENTI (Bibliografia complessiva, Chicago Author-Date) 122 elementi

Tutte le fonti scientifiche citate negli accordion sopra per il CAS 108-94-1.Formato: Chicago Manual of Style 17ª ed., sistema Author-Date.

🗄️ Banche dati scientifiche

  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.

📐 Standard / Linee guida

  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.

📖 Libri

  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.

📘 Monographs

  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/.

📄 Articoli scientifici (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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