3-ethylhex-5-en-3-ol

• ChemBase ID: 295606
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCC(CC)(CC=C)O
• Canonical SMILES: CCC(CC=C)(CC)O
• InChI: InChI=1S/C8H16O/c1-4-7-8(9,5-2)6-3/h4,9H,1,5-7H2,2-3H3
• InChIKey: ZNPHYMBSDNDCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylhex-5-en-3-ol
• IUPAC Traditional name: 3-ethylhex-5-en-3-ol
• Synonyms: Allyl diethyl carbinol; 3-Ethyl-5-hexen-3-ol; 3-乙基-5-己烯-3-醇

Database IDs

• CAS Number: 1907-46-6
• MDL Number: MFCD00021834
• PubChem SID: 180681137
• PubChem CID: 137255

CALCULATED PROPERTIES

• Acid pKa: 19.708544
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2435303
• LogD (pH = 7.4): 2.2435305
• Log P: 2.2435305
• Molar Refractivity: 40.284 cm^3
• Polarizability: 15.855958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%