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

• ChemBase ID: 147180
• Molecular Formular: C13H24O3
• Molecular Mass: 228.32786
• Monoisotopic Mass: 228.17254463
• SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H](C)O)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H](O)C)C(C)C
• InChI: InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10+,11+,12-/m1/s1
• InChIKey: UJNOLBSYLSYIBM-NOOOWODRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2S)-2-hydroxypropanoate
• IUPAC Traditional name: (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (2S)-2-hydroxypropanoate
• Synonyms: L-Menthyl lactate; L-乳酸薄荷酯

Database IDs

• CAS Number: 185915-25-7
• MDL Number: MFCD09037384
• PubChem SID: 162241371; 24901867
• PubChem CID: 7076215
• FEMA ID: 3748

CALCULATED PROPERTIES

• Acid pKa: 12.998141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8569148
• LogD (pH = 7.4): 2.8569136
• Log P: 2.8569148
• Molar Refractivity: 62.7929 cm^3
• Polarizability: 25.33173 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-47 °C(lit.)
• Boiling Point: 142 °C/5 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Optical Rotation: [α]20/D -81°, c = 5 in ethanol
• Organoleptic: alcohol; minty; camphoraceous

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%
• Empirical Formula (Hill Notation): C13H24O3

DETAILS

Sigma Aldrich - W374806

Biochem/physiol Actions
Odor at 1.0%
Taste at 25 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum