4-methylpent-3-en-1-ol

• ChemBase ID: 144864
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CC(=CCCO)C
• Canonical SMILES: OCCC=C(C)C
• InChI: InChI=1S/C6H12O/c1-6(2)4-3-5-7/h4,7H,3,5H2,1-2H3
• InChIKey: FKKLUOCEIANSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpent-3-en-1-ol
• IUPAC Traditional name: 4-methylpent-3-en-1-ol
• Synonyms: 4-Methyl-3-penten-1-ol; 4-甲基-3-戊烯-1-醇

Database IDs

• CAS Number: 763-89-3
• MDL Number: MFCD00012292
• PubChem SID: 162239076; 24858848
• PubChem CID: 136582

CALCULATED PROPERTIES

• Acid pKa: 16.712093
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1313303
• LogD (pH = 7.4): 1.1313303
• Log P: 1.1313303
• Molar Refractivity: 32.1345 cm^3
• Polarizability: 12.164464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157 °C(lit.)
• Flash Point: 145.4 °F; 63 °C
• Density: 0.858 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.445(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: (CH3)2C=CHCH2CH2OH

DETAILS

Sigma Aldrich - 311200

Packaging
1 g in glass bottle