4-propylcyclohexan-1-one

• ChemBase ID: 89461
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: O=C1CCC(CC1)CCC
• Canonical SMILES: CCCC1CCC(=O)CC1
• InChI: InChI=1S/C9H16O/c1-2-3-8-4-6-9(10)7-5-8/h8H,2-7H2,1H3
• InChIKey: NQEDLIZOPMNZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylcyclohexan-1-one
• IUPAC Traditional name: 4-propylcyclohexan-1-one
• Synonyms: 4-Propylcyclohexanone; Propylcyclohexan-4-one 98%; 4-n-Propylcyclohexanone; 4-Propylcyclohexanone; 4-丙基环己基酮; 4-正丙基环己酮

Database IDs

• CAS Number: 40649-36-3
• EC Number: 406-810-4
• MDL Number: MFCD00058690
• Beilstein Number: 2076023
• PubChem SID: 24887950; 162076341
• PubChem CID: 142482

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6643507
• LogD (pH = 7.4): 2.6643507
• Log P: 2.6643507
• Molar Refractivity: 41.998 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C/36mm; 60-62°C
• Flash Point: 186.8 °F; 86 °C; 86°C; 86°C(186°F)
• Density: 0.907 g/mL at 20 °C(lit.); 0.910
• Refractive Index: 1.453; 1.4535; n20/D 1.453

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 38-52/53
• Safety Statements: 25-37-61
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H227-H412; H315-H412
• GHS Precautionary statements: P210-P280-P302+P352-P321-P403+P235-P501A; P273
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0%; 98%; 99%
• Empirical Formula (Hill Notation): C9H16O