1-(2-methoxyphenyl)but-3-en-1-ol

• ChemBase ID: 144747
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: COc1ccccc1C(CC=C)O
• Canonical SMILES: C=CCC(c1ccccc1OC)O
• InChI: InChI=1S/C11H14O2/c1-3-6-10(12)9-7-4-5-8-11(9)13-2/h3-5,7-8,10,12H,1,6H2,2H3
• InChIKey: VWOGPWOUPIUOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)but-3-en-1-ol
• IUPAC Traditional name: 1-(2-methoxyphenyl)but-3-en-1-ol
• Synonyms: 1-(2-Methoxyphenyl)-3-buten-1-ol; 1-(2-甲氧苯基)-3-丁烯-1-醇

Database IDs

• CAS Number: 24165-67-1
• MDL Number: MFCD03427117
• PubChem SID: 24879149; 162238959
• PubChem CID: 221285

CALCULATED PROPERTIES

• Acid pKa: 14.183382
• 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: 20.58844 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 370 °C(lit.)
• Density: 1.032 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5400(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 550973

Packaging
1 g in glass bottle