(3S)-3-ethenyl-2,5-dimethylhex-4-en-2-ol

• ChemBase ID: 158075
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC(=C[C@H](C=C)C(C)(C)O)C
• Canonical SMILES: C=C[C@H](C(O)(C)C)C=C(C)C
• InChI: InChI=1S/C10H18O/c1-6-9(7-8(2)3)10(4,5)11/h6-7,9,11H,1H2,2-5H3/t9-/m0/s1
• InChIKey: JWGLVEFPXSKNBN-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-ethenyl-2,5-dimethylhex-4-en-2-ol
• IUPAC Traditional name: (3S)-3-ethenyl-2,5-dimethylhex-4-en-2-ol
• Synonyms: (S)-2,5-Dimethyl-3-vinyl-4-hexen-2-ol; (+)-Santolina alcohol; (S)-2,5-二甲基-3-乙烯基-4-己烯-2-醇; (+)-神圣亚麻醇

Database IDs

• CAS Number: 35671-15-9
• MDL Number: MFCD00210090
• Beilstein Number: 1902772
• PubChem SID: 24888232; 162252211
• PubChem CID: 12315281

CALCULATED PROPERTIES

• Acid pKa: 19.153358
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3340354
• LogD (pH = 7.4): 2.3340354
• Log P: 2.3340354
• Molar Refractivity: 50.3082 cm^3
• Polarizability: 19.314552 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.861 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.463
• Optical Rotation: [α]20/D +15.0±1°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.5% (sum of enantiomers, GC)
• Grade: analytical standard, for terpene analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O