methyl 2-cyclohexylacetate

• ChemBase ID: 150971
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: COC(=O)CC1CCCCC1
• Canonical SMILES: COC(=O)CC1CCCCC1
• InChI: InChI=1S/C9H16O2/c1-11-9(10)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3
• InChIKey: IMXBRVLCKXGWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyclohexylacetate
• IUPAC Traditional name: methyl 2-cyclohexylacetate
• Synonyms: Methyl cyclohexaneacetate; Methyl cyclohexylacetate; Methyl 2-cyclohexylacetate; 乙酸甲酯环己酯; 环己基乙酸甲酯

Database IDs

• CAS Number: 14352-61-5
• MDL Number: MFCD00001516
• PubChem SID: 162245130; 24852580
• PubChem CID: 139743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.224652
• LogD (pH = 7.4): 2.224652
• Log P: 2.224652
• Molar Refractivity: 43.1901 cm^3
• Polarizability: 17.343075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201 °C(lit.)
• Flash Point: 166 °F; 74 °C
• Density: 0.951 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 99%
• Linear Formula: C6H11CH2CO2CH3

DETAILS

Sigma Aldrich - 209600

Packaging
10 g in glass bottle