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

• ChemBase ID: 295430
• 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-WAAGHKOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol
• Synonyms: Terpin monohydrate; cis-1,8-p-Menthanediol monohydrate; 顺-1,8-萜二醇单水合物

Database IDs

• CAS Number: 2451-01-6
• EC Number: 209-279-5
• MDL Number: MFCD00167312
• PubChem SID: 180680961
• 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: 114-117°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%