(1S,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol

• ChemBase ID: 152346
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C[C@H]1CC[C@@H](C[C@@H]1O)C(=C)C
• Canonical SMILES: CC(=C)[C@H]1CC[C@@H]([C@H](C1)O)C
• InChI: InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1
• InChIKey: KRCZYMFUWVJCLI-GUBZILKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol
• IUPAC Traditional name: (+)-dihydrocarveol
• Synonyms: (1S,2S,5S)-5-Isopropenyl-2-methylcyclohexanol; (+)-Dihydrocarveol; (1S,2S,5S)-5-异丙烯基-2-甲基环己醇; (+)-二氢香芹醇

Database IDs

• CAS Number: 22567-21-1
• EC Number: 245-085-7
• MDL Number: MFCD00211337
• Beilstein Number: 5729399
• PubChem SID: 162246491; 24863163
• PubChem CID: 89755

CALCULATED PROPERTIES

• Acid pKa: 18.9946
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3166273
• LogD (pH = 7.4): 2.3166273
• Log P: 2.3166273
• Molar Refractivity: 47.2228 cm^3
• Polarizability: 18.809866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 194 °F; 90 °C
• Density: 0.926 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.476
• Optical Rotation: [α]20/D +20±1°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC)
• Grade: purum
• Compostion: iso-, ~6%; n-, ~75%; neo-, ~3%; neoiso-, ~13%
• Empirical Formula (Hill Notation): C10H18O