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

• ChemBase ID: 128257
• 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-ADEWGFFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2623-23-6; 89-48-5
• EC Number: 220-076-0
• MDL Number: MFCD00062975; MFCD00001482
• Beilstein Number: 2208505
• Merck Index: 145839
• PubChem SID: 24869606; 162222566; 24867639; 24901233
• PubChem CID: 220674
• FEMA ID: 2668
• Wikipedia Title: Menthyl_acetate

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: 229-230 °C; 229-230 °C(lit.); 229-231°C
• Flash Point: 170.6 °F; 77 °C; 77°C(170°F)
• Density: 0.92 g/mL; 0.92 g/mL at 25 °C(lit.); 0.925
• Refractive Index: 1.4470; n20/D 1.447; n20/D 1.447(lit.)
• Optical Rotation: [α]20/D -73°, neat; [α]20/D -80.5±1°, c = 8% in benzene; [α]20/D -81°, c = 8 in benzene; -80.5 (c=8 in benzene)
• Organoleptic: berry; mango; melon; oily; orange; minty; herbaceous; fruity; raspberry; sweet; camphoraceous; woody

Safety Information

• RTECS: AI5900000
• German water hazard class: 2
• TSCA Listed: 是
• 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; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99.0% (sum of enantiomers, GC); 95+%; 98%
• Grade: analytical standard, for terpene analysis; Kosher; natural
• Optical Purity: ee: 98% (GLC)
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H22O2

DETAILS

Sigma Aldrich - W266825

Biochem/physiol Actions
Taste at 25 ppm
Other Notes
Natural occurrence: Mentha arvensis, peppermint, scotch spearmint, raspberry, mango, buchu oil, lemon balm, ginger and orange juice eucalyptus oil.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Sigma Aldrich - 441058

Packaging
25, 100 mL in glass bottle