1-phenylbut-3-en-1-ol

• ChemBase ID: 150986
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: C=CCC(c1ccccc1)O
• Canonical SMILES: C=CCC(c1ccccc1)O
• InChI: InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-5,7-8,10-11H,1,6H2
• InChIKey: RGKVZBXSJFAZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylbut-3-en-1-ol
• IUPAC Traditional name: 1-phenylbut-3-en-1-ol
• Synonyms: 4-Phenyl-1-buten-4-ol; 4-苯基-1-丁烯-4-醇

Database IDs

• CAS Number: 936-58-3
• MDL Number: MFCD00039617
• PubChem SID: 162245145; 24878115
• PubChem CID: 220119

CALCULATED PROPERTIES

• Acid pKa: 14.426434
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2855742
• LogD (pH = 7.4): 2.2855742
• Log P: 2.2855742
• Molar Refractivity: 46.4618 cm^3
• Polarizability: 18.099535 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 234 °C(lit.); 234°C
• Flash Point: 102 °C; 103°C(217°F); 215.6 °F
• Density: 0.992; 0.992 g/mL at 25 °C(lit.)
• Refractive Index: 1.53; n20/D 1.53(lit.)

Safety Information

• European Hazard Symbols: X
• German water hazard class: 2
• Risk Statements: 22-36
• Safety Statements: 26-36-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319; H302
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: C6H5CH(OH)CH2CH=CH2

DETAILS

Sigma Aldrich - 535907

Packaging
5 g in glass bottle