2-(butan-2-yl)cyclohexan-1-one

• ChemBase ID: 148543
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CCC(C)C1CCCCC1=O
• Canonical SMILES: CCC(C1CCCCC1=O)C
• InChI: InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3
• InChIKey: RQXTZKGDMNIWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)cyclohexan-1-one
• IUPAC Traditional name: 2-(sec-butyl)cyclohexan-1-one
• Synonyms: 2-(sec-Butyl)cyclohexanone; 2-sec-Butylcyclohexanone; 2-仲丁基环己酮; 2-仲-丁基环己酮

Database IDs

• CAS Number: 14765-30-1
• EC Number: 238-830-2
• MDL Number: MFCD00051454
• Beilstein Number: 1859137
• PubChem SID: 162242718; 24901590
• PubChem CID: 61771
• FEMA ID: 3261
• Council of Europe Number: 11044
• Flavis Number: 7.095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.207337
• LogD (pH = 7.4): 3.207337
• Log P: 3.207337
• Molar Refractivity: 46.5725 cm^3
• Polarizability: 18.4969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78 °C/8 mmHg(lit.); 76-78°C/8mm
• Flash Point: 181.4 °F; 73°C(163°F); 83 °C
• Density: 0.912 g/mL at 25 °C(lit.); 0.915
• Refractive Index: 1.4590; n20/D 1.458(lit.)
• Organoleptic: musty; woody; vanilla; green; minty; spicy

Safety Information

• RTECS: GW1804000
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H227-H303
• GHS Precautionary statements: P210-P280-P312-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98%; 95+%; 99%
• Grade: Kosher; NI
• Linear Formula: C2H5CH(CH3)C6H9(=O)

DETAILS

Sigma Aldrich - W326100

Biochem/physiol Actions
Taste at 20 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5, 10 kg in poly drum