2-tert-butylcyclohexan-1-one

• ChemBase ID: 89458
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: O=C1C(C(C)(C)C)CCCC1
• Canonical SMILES: O=C1CCCCC1C(C)(C)C
• InChI: InChI=1S/C10H18O/c1-10(2,3)8-6-4-5-7-9(8)11/h8H,4-7H2,1-3H3
• InChIKey: ZRYDPLOWJSFQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylcyclohexan-1-one
• IUPAC Traditional name: 2-tert-butylcyclohexan-1-one
• Synonyms: 2-tert-Butylcyclohexanone 97%; 2-(tert-Butyl)cyclohexanone; 2-tert-Butylcyclohexanone; 2-叔丁基环己酮

Database IDs

• CAS Number: 1728-46-7
• EC Number: 217-043-8
• MDL Number: MFCD00009696
• Beilstein Number: 2041417
• PubChem SID: 162076338; 24854244
• PubChem CID: 102681

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0628154
• LogD (pH = 7.4): 3.0628154
• Log P: 3.0628154
• Molar Refractivity: 46.4466 cm^3
• Polarizability: 18.4969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62.5 °C/4 mmHg(lit.); 75-78°C
• Flash Point: 161.6 °F; 72 °C
• Density: 0.896 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.457(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)3CC6H9(=O)