(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol

• ChemBase ID: 156195
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: C[C@H]1CC[C@@H]([C@@H](C1)O)C(C)C
• Canonical SMILES: C[C@H]1CC[C@@H]([C@@H](C1)O)C(C)C
• InChI: InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m0/s1
• InChIKey: NOOLISFMXDJSKH-IVZWLZJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R,5S)-2-isopropyl-5-methylcyclohexan-1-ol
• Synonyms: (1R,2R,5S)-2-Isopropyl-5-methylcyclohexanol; (-)-Neomenthol; (1R,2R,5S)-2-异丙基-5-甲基环己醇; (-)-新薄荷醇

Database IDs

• CAS Number: 20747-49-3
• MDL Number: MFCD00062982
• Beilstein Number: 1902290
• PubChem SID: 162250333; 24886263
• PubChem CID: 6566020

CALCULATED PROPERTIES

• Acid pKa: 19.549648
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.664273
• LogD (pH = 7.4): 2.6642733
• Log P: 2.6642733
• Molar Refractivity: 47.4453 cm^3
• Polarizability: 19.046404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 209-210 °C(lit.)
• Flash Point: 181.4 °F; 83 °C
• Density: 0.899 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.461
• Optical Rotation: [α]20/D -21±1°, c = 10% in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC)
• Grade: analytical standard, for terpene analysis
• Optical Purity: enantiomeric ratio: ≥99.5:0.5 (GC)
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H20O