2-[(1r,4r)-4-methylcyclohexyl]propan-2-ol

• ChemBase ID: 158171
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: C[C@H]1CC[C@@H](CC1)C(O)(C)C
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(O)(C)C
• InChI: InChI=1S/C10H20O/c1-8-4-6-9(7-5-8)10(2,3)11/h8-9,11H,4-7H2,1-3H3/t8-,9-
• InChIKey: UODXCYZDMHPIJE-KYZUINATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1r,4r)-4-methylcyclohexyl]propan-2-ol
• IUPAC Traditional name: 2-[(1r,4r)-4-methylcyclohexyl]propan-2-ol
• Synonyms: trans-2-(4-Methylcyclohexyl)isopropanol; trans-p-Menthan-8-ol; 反式-2-(4-甲基环己基)异丙醇; 反式-对-薄荷烷-8-醇

Database IDs

• CAS Number: 5114-00-1
• EC Number: 225-844-9
• MDL Number: MFCD00216732
• Beilstein Number: 1902273
• PubChem SID: 162252307; 24882794
• PubChem CID: 10353

CALCULATED PROPERTIES

• Acid pKa: 19.294857
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.579877
• LogD (pH = 7.4): 2.579877
• Log P: 2.579877
• Molar Refractivity: 47.6119 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

• Melting Point: 33-36 °C
• Boiling Point: 87-89 °C/9.5 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.5% (GC)
• Grade: analytical standard, for terpene analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H20O