1-(4-methoxyphenyl)but-3-en-1-ol

• ChemBase ID: 136739
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: COc1ccc(cc1)C(CC=C)O
• Canonical SMILES: COc1ccc(cc1)C(CC=C)O
• InChI: InChI=1S/C11H14O2/c1-3-4-11(12)9-5-7-10(13-2)8-6-9/h3,5-8,11-12H,1,4H2,2H3
• InChIKey: JRKLDYQREJAUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)but-3-en-1-ol
• IUPAC Traditional name: 1-(4-methoxyphenyl)but-3-en-1-ol
• Synonyms: 4-(4-Methoxyphenyl)-1-buten-4-ol; 4-(4-甲氧苯基)-1-丁烯-4-醇

Database IDs

• CAS Number: 24165-60-4
• MDL Number: MFCD03427034
• PubChem SID: 162231009; 24878116
• PubChem CID: 3260802

CALCULATED PROPERTIES

• Acid pKa: 14.432431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.127903
• LogD (pH = 7.4): 2.1279027
• Log P: 2.127903
• Molar Refractivity: 52.925 cm^3
• Polarizability: 20.5881 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 279 °C(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.047 g/mL at 25 °C(lit.)
• Refractive Index: n20/D >1.5370(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H4CH(OH)CH2CH=CH2

DETAILS

Sigma Aldrich - 535915

Packaging
5 g in glass bottle