1-(4-methoxyphenyl)propan-1-ol

• ChemBase ID: 138775
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: CCC(c1ccc(cc1)OC)O
• Canonical SMILES: CCC(c1ccc(cc1)OC)O
• InChI: InChI=1S/C10H14O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7,10-11H,3H2,1-2H3
• InChIKey: RELLLNVFFUWXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)propan-1-ol
• IUPAC Traditional name: 1-(4-methoxyphenyl)propan-1-ol
• Synonyms: 1-(4-Methoxyphenyl)-1-propanol; α-Ethyl-p-methoxy-benzyl Alcohol; NSC 1264; NSC 406923; rac-1-(4'-Methoxyphenyl)propanol; 1-(4-methoxyphenyl)propan-1-ol; 1-(4-甲氧苯基)-1-丙醇

Database IDs

• CAS Number: 5349-60-0
• EC Number: 226-315-5
• MDL Number: MFCD00021914
• PubChem SID: 24878117; 162233026
• PubChem CID: 92218

CALCULATED PROPERTIES

• Acid pKa: 14.499984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9873222
• LogD (pH = 7.4): 1.9873222
• Log P: 1.9873222
• Molar Refractivity: 48.2799 cm^3
• Polarizability: 18.982792 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 251-254 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.088 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.528(lit.)
• Hydrophobicity(logP): 1.861

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3OC6H4CH(OH)C2H5