(2R)-6-methylhept-5-en-2-ol

• ChemBase ID: 302556
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: C[C@H](CCC=C(C)C)O
• Canonical SMILES: C[C@H](CCC=C(C)C)O
• InChI: InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3/t8-/m1/s1
• InChIKey: OHEFFKYYKJVVOX-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-6-methylhept-5-en-2-ol
• IUPAC Traditional name: (2R)-6-methylhept-5-en-2-ol
• Synonyms: (R)-(-)-6-Methyl-5-hepten-2-ol; (R)-(-)-6-甲基-5-庚烯-2-醇

Database IDs

• CAS Number: 58917-27-4
• MDL Number: MFCD03093079
• Beilstein Number: 1720072

CALCULATED PROPERTIES

• Acid pKa: 17.80471
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9924738
• LogD (pH = 7.4): 1.992474
• Log P: 1.992474
• Molar Refractivity: 41.1543 cm^3
• Polarizability: 15.855958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/15mm
• Flash Point: 67°C(152°F)
• Density: 0.844
• Refractive Index: 1.4480
• Optical Rotation: -18 (neat)

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 99%