4-(benzyloxy)butanoic acid

• ChemBase ID: 146299
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1ccc(cc1)COCCCC(=O)O
• Canonical SMILES: OC(=O)CCCOCc1ccccc1
• InChI: InChI=1S/C11H14O3/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)
• InChIKey: CXEFZVVLTJQWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)butanoic acid
• IUPAC Traditional name: 4-(benzyloxy)butanoic acid
• Synonyms: 4-(benzyloxy)butanoic acid; 4-Benzyloxybutyric acid; 4-苄氧基丁酸

Database IDs

• CAS Number: 10385-30-5
• MDL Number: MFCD01321257
• PubChem SID: 162240497; 24870473
• PubChem CID: 562201

CALCULATED PROPERTIES

• Acid pKa: 4.505435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81749046
• LogD (pH = 7.4): -0.9519015
• Log P: 1.8526798
• Molar Refractivity: 53.1641 cm^3
• Polarizability: 20.73781 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 97°C
• Boiling Point: 135 °C/0.3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.097 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.512(lit.)
• Hydrophobicity(logP): 2.031

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 95+%
• Linear Formula: C6H5CH2O(CH2)3CO2H

DETAILS

Sigma Aldrich - 469602

Packaging
5, 25 mL in glass bottle