(4E)-4-methylhept-4-en-3-ol

• ChemBase ID: 295631
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CC/C=C(\C)/C(CC)O
• Canonical SMILES: CC/C=C(/C(CC)O)\C
• InChI: InChI=1S/C8H16O/c1-4-6-7(3)8(9)5-2/h6,8-9H,4-5H2,1-3H3/b7-6+
• InChIKey: CVBRKUMLJLIZGY-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-methylhept-4-en-3-ol
• IUPAC Traditional name: (4E)-4-methylhept-4-en-3-ol
• Synonyms: 4-Methyl-4-hepten-3-ol; 4-甲基-4-庚烯-3-醇

Database IDs

• CAS Number: 81280-12-8
• MDL Number: MFCD00046670
• PubChem SID: 180681162
• PubChem CID: 5368945

CALCULATED PROPERTIES

• Acid pKa: 18.054533
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.226335
• LogD (pH = 7.4): 2.226335
• Log P: 2.226335
• Molar Refractivity: 40.9233 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

• Flash Point: 59°C(138°F)

Safety Information

• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• 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: 97%