4-methylhepta-1,6-dien-4-ol

• ChemBase ID: 112361
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CC=C)(O)C
• InChI: InChI=1S/C8H14O/c1-4-6-8(3,9)7-5-2/h4-5,9H,1-2,6-7H2,3H3
• InChIKey: WAXJJHZQRWWQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylhepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-methyl-hepta-1,6-dien-4-ol
• Synonyms: DIALLYL METHYL CARBINOL; 4-Hydroxy-4-methyl-1,6-heptadiene; 4-Methyl-1,6-heptadien-4-ol; NSC 71540; 4-Hydroxy-4-methylhepta-1,6-diene

Database IDs

• CAS Number: 25201-40-5
• PubChem SID: 162097542
• PubChem CID: 32837

CALCULATED PROPERTIES

• Acid pKa: 19.319344
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8615886
• LogD (pH = 7.4): 1.8615887
• Log P: 1.8615887
• Molar Refractivity: 40.4051 cm^3
• Polarizability: 15.621324 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Slightly Yellow Oil
• Boiling Point: 53-56°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

MP Biomedicals - 05223624

MP Biomedicals Rare Chemical collection