cyclohexanone

• ChemBase ID: 1825
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: O=C1CCCCC1
• Canonical SMILES: O=C1CCCCC1
• InChI: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
• InChIKey: JHIVVAPYMSGYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanone
• IUPAC Traditional name: ANON; cyclohexanone
• Synonyms: oxocyclohexane; pimelic ketone; ketohexamethylene; cyclohexyl ketone; ketocyclohexane; hexanoe; Hydrol-e; Sextone; K; Cyclohexanone; Cyclohexanone, ACS; Cyclohexanone; CYCLOHEXANONE ACS REAGENT GRADE; 环己酮; 环己酮, ACS

Database IDs

• CAS Number: 108-94-1
• EC Number: 203-631-1
• MDL Number: MFCD00001625
• Beilstein Number: 385735
• Merck Index: 142726
• PubChem SID: 24892304; 160965280; 24857528; 24857531; 46505038; 24867890; 24845302; 24901934; 24864732
• PubChem CID: 7967
• CHEBI ID: 17854
• CHEMBL: 18850
• Chemspider ID: 7679
• DrugBank ID: DB02060
• FEMA ID: 3909
• KEGG ID: C00414
• Unique Ingredient Identifier: 5QOR3YM052
• Wikipedia Title: Cyclohexanone
• Flavis Number: 7.148

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4881942
• LogD (pH = 7.4): 1.4881942
• Log P: 1.4881942
• Molar Refractivity: 28.2474 cm^3
• Polarizability: 11.123001 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.03
• LOG S: -0.7
• Solubility (Water): 1.96e+01 g/l

PROPERTIES

Physical Property

• Solubility: 25 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 90 g/L in water; Miscible in all organic solvents
• Apperance: APHA: ≤10; Colorless liquid; Liquid
• Melting Point: -26°C; -28.9 °C; -47 °C; -47 °C(lit.)
• Boiling Point: 153 - 156 °C at 1013 hPa; 154-156°C; 155 °C(lit.); 155.65 °C
• Flash Point: 111.2 °F; 43 °C (closed cup); 44 °C; 47°C(116°F)
• Auto Ignition Point: 788 °F; ca. 430 °C
• Density: .946 - .947 g/cm^3 at 20 °C; 0.947 g/mL at 25 °C(lit.); 0.9478; 0.9478 g/mL, liquid; 0.948
• Refractive Index: 1.447; 1.4507; n20/D 1.450; n20/D 1.450(lit.); n20/D 1.451
• Vapor Pressure: 3.4 mmHg ( 20 °C); 4.5 hPa at 20 °C
• Vapor Density: 3.38 (air = 1); 3.4 (vs air)
• Hydrophobicity(logP): 0.81 [HANSCH,C ET AL. (1995)]
• Viscosity: 2.02 cP at 25 °C
• Std enthalpy of combustion: -3519.3 kJmol^-1
• Std enthalpy of formation: -270.7 kJ mol^-1
• Std molar entropy: +229.03 J.K^-1.mol^-1

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: GW1050000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1915; UN1915
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10-20; 10-20/21/22-38-41; R:10-20-53; R10, R20
• Safety Statements: 2-25; 25; 26-36/37/39; S:23-25-29; S2, S25
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 127
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger; Warning
• NFPA704:
  

  2

  1
• Explode Limits: 1.1 %, 100 °F; 9.4 %
• GHS Hazard statements: H226-H302 + H312 + H332-H315-H318; H226-H332
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P403+P235-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1915 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥98.0%; ≥99.0%; ≥99.5%; ≥99.5% (GC); ≥99.9%; ≥99.9% (GC); 99.8%; 99+%
• Grade: ACS; ACS reagent; analytical standard; JIS special grade; puriss.; puriss. p.a.; REAGENT; ReagentPlus®; SAJ first grade; Selectophore™
• Packaging: ampule of 1000 mg
• Suitability: GC-Headspace tested
• Evaporation Residue: ≤0.05%
• Impurities: ≤0.05% water; ≤0.1% water; ≤0.2% water (Karl Fischer); ≤0.5% water
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H10(=O)

DETAILS

MP Biomedicals - 02194040

ACS Reagent Grade
Purity: >99%

DrugBank - DB02060

• Drug Groups: experimental
• Description: Cyclohexanone (also known as oxocyclohexane, pimelic ketone, ketohexamethylene, cyclohexyl ketone or ketocyclohexane) is a six-carbon cyclic molecule with a ketone functional group. It is a colorless, oily liquid with an acetone-like smell.
• External Links: Wikipedia

Sigma Aldrich - W390909

Packaging
1 kg in glass bottle
10 kg in steel drum
1 sample in glass bottle
25 kg in comp drum

Sigma Aldrich - 29135

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Solvent for preparing ion-selective membranes for microelectrodes; it is less volatile than other solvents1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

Sigma Aldrich - C102180

Packaging
1, 4 L in glass bottle
17 L in steel drum
25 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 398241

Packaging
2 L in glass bottle
25, 500 mL in glass bottle

Sigma Aldrich - 442532

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