4-(4-methoxyphenyl)butan-1-ol

• ChemBase ID: 67453
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: C(CCCc1ccc(cc1)OC)O
• Canonical SMILES: OCCCCc1ccc(cc1)OC
• InChI: InChI=1S/C11H16O2/c1-13-11-7-5-10(6-8-11)4-2-3-9-12/h5-8,12H,2-4,9H2,1H3
• InChIKey: ONIBHZIXCLTLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)butan-1-ol
• IUPAC Traditional name: 4-(4-hydroxybutyl)anisole
• Synonyms: 4-(4-Methoxyphenyl)-1-butanol; 4-(4'-Methoxyphenyl)butan-1-ol; 4-(1-Hydroxybut-4-yl)anisole; 4-(4-Methoxyphenyl)-1-butanol; 4-(4-甲氧苯基)-1-丁醇

Database IDs

• CAS Number: 52244-70-9
• EC Number: 257-782-3
• MDL Number: MFCD00002972
• PubChem SID: 24851309; 162033188
• PubChem CID: 97660

CALCULATED PROPERTIES

• Acid pKa: 15.974289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2260234
• LogD (pH = 7.4): 2.2260234
• Log P: 2.2260234
• Molar Refractivity: 53.2941 cm^3
• Polarizability: 20.753834 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3-4 °C(lit.)
• Boiling Point: 160-161 °C/8 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.042 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.526(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 99%
• Linear Formula: CH3OC6H4(CH2)4OH

DETAILS

Sigma Aldrich - 188239

Packaging
5 g in glass bottle