5-methyl-2-(propan-2-yl)cyclohexyl acetate

• ChemBase ID: 109932
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CC1CCC(C(C)C)C(C1)OC(=O)C
• Canonical SMILES: CC1CCC(C(C1)OC(=O)C)C(C)C
• InChI: InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3
• InChIKey: XHXUANMFYXWVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)cyclohexyl acetate
• IUPAC Traditional name: (-)-menthyl acetate
• Synonyms: Menthyl acetate; MENTHYL ACETATE; 乙酸薄荷酯

Database IDs

• CAS Number: 89-48-5
• EC Number: 249-409-8; 201-911-8
• MDL Number: MFCD00062975
• PubChem SID: 162095532; 24866452
• PubChem CID: 27867

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1053987
• LogD (pH = 7.4): 3.1053987
• Log P: 3.1053987
• Molar Refractivity: 56.5968 cm^3
• Polarizability: 22.865665 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228-229 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 0.922 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H22O2

DETAILS

MP Biomedicals - 05213057

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 422770

Packaging
25, 100 mL in poly bottle