2-methylhex-5-en-3-ol

• ChemBase ID: 295588
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CC(C)C(CC=C)O
• Canonical SMILES: C=CCC(C(C)C)O
• InChI: InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h4,6-8H,1,5H2,2-3H3
• InChIKey: JKGMJZOZIJHPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylhex-5-en-3-ol
• IUPAC Traditional name: 2-methylhex-5-en-3-ol
• Synonyms: Allyl isopropyl carbinol; 2-Methyl-5-hexen-3-ol; 2-甲基-5-己烯-3-醇

Database IDs

• CAS Number: 32815-70-6
• MDL Number: MFCD00048326
• PubChem SID: 180681119
• PubChem CID: 141746

CALCULATED PROPERTIES

• Acid pKa: 18.856726
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8054042
• LogD (pH = 7.4): 1.8054042
• Log P: 1.8054042
• Molar Refractivity: 35.5934 cm^3
• Polarizability: 14.010049 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 99%