(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol

• ChemBase ID: 145088
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CC1=CC[C@@H](C[C@H]1O)C(C)(C)O
• Canonical SMILES: CC1=CC[C@@H](C[C@H]1O)C(O)(C)C
• InChI: InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9+/m0/s1
• InChIKey: OMDMTHRBGUBUCO-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol
• IUPAC Traditional name: (1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol
• Synonyms: trans-sobrerol; trans-p-Menth-6-ene-2,8-diol; 反式-对薄荷-6-烯-2,8-二醇; 反式-索布瑞醇

Database IDs

• CAS Number: 42370-41-2
• EC Number: 255-780-7
• MDL Number: MFCD00869369
• PubChem SID: 162239298; 24854892
• PubChem CID: 854499

CALCULATED PROPERTIES

• Acid pKa: 14.4792595
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.94348645
• LogD (pH = 7.4): 0.9434864
• Log P: 0.94348645
• Molar Refractivity: 49.9774 cm^3
• Polarizability: 19.414877 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °C(lit.)
• Boiling Point: 270-271 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H18O2

DETAILS

Sigma Aldrich - 247774

Packaging
10 g in glass bottle