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

• ChemBase ID: 138930
• 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+/m1/s1
• InChIKey: XHXUANMFYXWVNG-USWWRNFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl acetate
• IUPAC Traditional name: neomenthyl acetate
• Synonyms: (+)-(1S,2S,5R)-Neomenthyl acetate; (1S)-(+)-Neomenthyl acetate; (+)-(1S,2S,5R)-新薄荷基乙酸酯; (1S)-(+)-乙酸新薄荷

Database IDs

• CAS Number: 2552-91-2
• EC Number: 219-856-3
• MDL Number: MFCD00062978
• Beilstein Number: 2208504
• PubChem SID: 162233181; 24866299
• PubChem CID: 75699

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

• Melting Point: 36-38 °C(lit.)
• Boiling Point: 81 °C/3 mmHg(lit.)
• Flash Point: 32 °C; 89.6 °F
• Density: 0.912 g/mL at 25 °C(lit.)
• Optical Rotation: [α]20/D +48°, c = 8 in benzene

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-51/53
• Safety Statements: 16-61
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H22O2