4-pentylcyclohexan-1-one

• ChemBase ID: 288223
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: CCCCCC1CCC(=O)CC1
• Canonical SMILES: CCCCCC1CCC(=O)CC1
• InChI: InChI=1S/C11H20O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h10H,2-9H2,1H3
• InChIKey: UKLNPJDLSPMJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylcyclohexan-1-one
• IUPAC Traditional name: 4-pentylcyclohexan-1-one
• Synonyms: 4-Pentylcyclohexanone; 4-n-Amylcyclohexanone; 4-n-Pentylcyclohexanone; 4-正戊基环己酮

Database IDs

• CAS Number: 61203-83-6
• EC Number: 406-670-4
• MDL Number: MFCD00059581
• PubChem SID: 180673754
• PubChem CID: 566097

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.553488
• LogD (pH = 7.4): 3.553488
• Log P: 3.553488
• Molar Refractivity: 51.2 cm^3
• Polarizability: 20.341894 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.89

Safety Information

• European Hazard Symbols: Nature polluting (N)
• Risk Statements: 51/53
• Safety Statements: 61
• TSCA Listed: 否
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273-P391-P501A

Product Information

• Purity: 97%; 98%; 98+%