5-oxo-5-phenylpentanoic acid

• ChemBase ID: 145768
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1ccc(cc1)C(=O)CCCC(=O)O
• Canonical SMILES: O=C(c1ccccc1)CCCC(=O)O
• InChI: InChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
• InChIKey: SHKWSBAVRQZYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5-phenylpentanoic acid
• IUPAC Traditional name: butanoic acid, 4-benzoyl-
• Synonyms: 4-Benzoylbutyric acid; 5-Oxo-5-phenylvaleric acid; 5-Oxo-5-phenylpentanoic acid; 5-Oxo-5-phenylpentanoic acid; 4-Benzoylbutyric acid; 4-苯甲酰基丁酸; 5-氧代-5-苯基戊酸; 4-苯甲酰基-丁酸

Database IDs

• CAS Number: 1501-05-9
• EC Number: 216-113-5
• MDL Number: MFCD00004411
• Beilstein Number: 641947
• PubChem SID: 162239970; 24891576
• PubChem CID: 73914

CALCULATED PROPERTIES

• Acid pKa: 4.2229805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5033636
• LogD (pH = 7.4): -1.2173644
• Log P: 1.8003248
• Molar Refractivity: 51.9551 cm^3
• Polarizability: 20.106937 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C; 126-129 °C; 126-129 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥95.0% (T); 96%; 97%
• Grade: purum
• Linear Formula: C6H5CO(CH2)3CO2H

DETAILS

Sigma Aldrich - B12687

Packaging
10, 25 g in glass bottle