4-(propan-2-yl)cyclohexan-1-one

• ChemBase ID: 77772
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: O=C1CCC(C(C)C)CC1
• Canonical SMILES: CC(C1CCC(=O)CC1)C
• InChI: InChI=1S/C9H16O/c1-7(2)8-3-5-9(10)6-4-8/h7-8H,3-6H2,1-2H3
• InChIKey: FPKISACHVIIMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)cyclohexan-1-one
• IUPAC Traditional name: 4-isopropylcyclohexan-1-one
• Synonyms: 4-Isopropylcyclohexanone; 4-(propan-2-yl)cyclohexan-1-one; 4-Isopropylcyclohexanone; 4-异丙基环己酮

Database IDs

• CAS Number: 5432-85-9
• EC Number: 226-592-2
• MDL Number: MFCD00043479
• Beilstein Number: 1236952
• PubChem SID: 162042641
• PubChem CID: 79488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5068011
• LogD (pH = 7.4): 2.5068011
• Log P: 2.5068011
• Molar Refractivity: 41.9456 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-96°C/17mm
• Flash Point: 80°C(176°F)
• Refractive Index: 1.4580
• Hydrophobicity(logP): 2.312

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 95%; 96%

DETAILS

MP Biomedicals - 05209322

MP Biomedicals Rare Chemical collection