2,5-dimethylhexa-1,5-dien-3-ol

• ChemBase ID: 295576
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CC(=C)CC(C(=C)C)O
• Canonical SMILES: CC(=C)CC(C(=C)C)O
• InChI: InChI=1S/C8H14O/c1-6(2)5-8(9)7(3)4/h8-9H,1,3,5H2,2,4H3
• InChIKey: QQMFDURNWCUKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylhexa-1,5-dien-3-ol
• IUPAC Traditional name: 2,5-dimethylhexa-1,5-dien-3-ol
• Synonyms: Isopropenyl methallyl carbinol; 2,5-Dimethyl-1,5-hexadien-3-ol; 2,5-二甲基-1,5-己二烯-3-醇

Database IDs

• CAS Number: 17123-63-6
• MDL Number: MFCD00026056
• PubChem SID: 180681107
• PubChem CID: 551242

CALCULATED PROPERTIES

• Acid pKa: 18.318848
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7790734
• LogD (pH = 7.4): 1.7790734
• Log P: 1.7790734
• Molar Refractivity: 39.5759 cm^3
• Polarizability: 15.621324 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%