(4-butoxyphenyl)methanol

• ChemBase ID: 149026
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: CCCCOc1ccc(cc1)CO
• Canonical SMILES: CCCCOc1ccc(cc1)CO
• InChI: InChI=1S/C11H16O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7,12H,2-3,8-9H2,1H3
• InChIKey: MGKNBDBZIKPUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-butoxyphenyl)methanol
• IUPAC Traditional name: (4-butoxyphenyl)methanol
• Synonyms: 4-Butoxybenzyl alcohol; 4-Butoxybenzyl alcohol; 4-丁氧基苯甲醇

Database IDs

• CAS Number: 6214-45-5
• EC Number: 228-284-3
• MDL Number: MFCD00004657
• PubChem SID: 24851103; 162243195
• PubChem CID: 80346

CALCULATED PROPERTIES

• Acid pKa: 15.021567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3721237
• LogD (pH = 7.4): 2.3721237
• Log P: 2.3721237
• Molar Refractivity: 53.2107 cm^3
• Polarizability: 20.826822 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-32 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Refractive Index: n20/D 1.518(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)3OC6H4CH2OH

DETAILS

Sigma Aldrich - 184241

Packaging
5 g in glass bottle