(1r,4r)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol

• ChemBase ID: 158104
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: C[C@]1(CC[C@H](CC1)C(O)(C)C)O
• Canonical SMILES: C[C@]1(O)CC[C@@H](CC1)C(O)(C)C
• InChI: InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3/t8-,10-
• InChIKey: RBNWAMSGVWEHFP-CZMCAQCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol
• Synonyms: 4-(2-Hydroxyisopropyl)-1-methylcyclohexanol; p-Menthane-1,8-diol; trans-Terpin; 4-(2-羟基异丙基)-1-甲基环己醇; 对薄荷烷-1,8-二醇; 反式-萜二醇

Database IDs

• CAS Number: 565-50-4
• MDL Number: MFCD01862898
• Beilstein Number: 2204132
• PubChem SID: 24846455; 162252240
• PubChem CID: 6651

CALCULATED PROPERTIES

• Acid pKa: 18.92679
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1867158
• LogD (pH = 7.4): 1.1867161
• Log P: 1.1867161
• Molar Refractivity: 49.371 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118 °C (dec.)

Safety Information

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

Product Information

• Purity: ≥99.0% (GC)
• Grade: analytical standard, for terpene analysis; for GC
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H20O2