4-phenoxybutanoic acid

• ChemBase ID: 24811
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(O)CCCOc1ccccc1
• Canonical SMILES: OC(=O)CCCOc1ccccc1
• InChI: InChI=1S/C10H12O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
• InChIKey: YKYVPFIBWVQZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxybutanoic acid
• IUPAC Traditional name: butyric acid, 4-phenoxy-
• Synonyms: 4-Phenoxybutyric acid; 4-Phenoxybutanoic acid; γ-PHENOXYBUTYRIC ACID; 4-苯氧基丁酸

Database IDs

• CAS Number: 6303-58-8
• EC Number: 228-603-6
• MDL Number: MFCD00042656
• Beilstein Number: 1640610
• PubChem SID: 24887223; 160988118
• PubChem CID: 22741

CALCULATED PROPERTIES

• Acid pKa: 4.3530297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6441506
• LogD (pH = 7.4): -1.1045272
• Log P: 1.8192317
• Molar Refractivity: 48.0602 cm^3
• Polarizability: 18.890501 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble0.1 g/mL, clear
• Melting Point: 62-64°C; 63-65 °C

Safety Information

• Storage Warning: IRRITANT
• RTECS: ET5956300
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 99%
• Linear Formula: C6H5OCH2CH2CH2COOH

DETAILS

MP Biomedicals - 05214494

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 77720

Packaging
25 g in glass bottle