(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl acetate

• ChemBase ID: 145220
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C
• Canonical SMILES: C[C@H]1CC[C@@H]([C@H](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/t9-,11+,12-/m0/s1
• InChIKey: XHXUANMFYXWVNG-WCQGTBRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl acetate
• IUPAC Traditional name: (1S,2R,5S)-2-isopropyl-5-methylcyclohexyl acetate
• Synonyms: (1S)-(+)-Menthyl acetate; (1S)-(+)-乙酸薄荷酯

Database IDs

• CAS Number: 5157-89-1
• MDL Number: MFCD00062977
• Beilstein Number: 1909419
• PubChem SID: 162239430; 24869611; 24867638
• PubChem CID: 62335

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.); 229-230°C
• Flash Point: 170.6 °F; 77 °C; 77°C(170°F)
• Density: 0.925; 0.925 g/mL at 25 °C(lit.)
• Refractive Index: 1.4470; n20/D 1.446(lit.); n20/D 1.447
• Optical Rotation: [α]/D +78.5±1°, neat; [α]20/D +80°, c = 8 in benzene; +80.5 (c=8 in benzene)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• 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% (sum of enantiomers, GC); 99%
• Grade: analytical standard, for terpene analysis
• Optical Purity: ee: 98% (GLC)
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H22O2

DETAILS

Sigma Aldrich - 441031

Packaging
1, 5 mL in glass bottle