(1R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol

• ChemBase ID: 157913
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC(C)[C@@]12CCC([C@@H]1C2)(C)O
• Canonical SMILES: CC([C@]12CCC([C@@H]2C1)(C)O)C
• InChI: InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9?,10-/m0/s1
• InChIKey: KXSDPILWMGFJMM-SMILAEQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol
• IUPAC Traditional name: (1R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol
• Synonyms: 4-Thujanol; Sabinene hydrate; 4-侧柏醇; 水合桧烯

Database IDs

• CAS Number: 546-79-2
• EC Number: 208-911-7
• PubChem SID: 162252049; 24890322
• PubChem CID: 67159878

CALCULATED PROPERTIES

• Acid pKa: 19.131155
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8920336
• LogD (pH = 7.4): 1.8920337
• Log P: 1.8920337
• Molar Refractivity: 45.5544 cm^3
• Polarizability: 18.31186 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C
• Optical Rotation: [α]20/D +31.5±2°, c = 1% in ethanol

Safety Information

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

Product Information

• Purity: ≥97.0% (GC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C10H18O