6-oxo-6-phenylhexanoic acid

• ChemBase ID: 108269
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: OC(=O)CCCCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CCCCC(=O)O
• InChI: InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)
• InChIKey: AIEMSTCGCMIJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6-phenylhexanoic acid
• IUPAC Traditional name: 6-oxo-6-phenylhexanoic acid
• Synonyms: 6-Oxo-6-phenylhexanoic acid; 6-oxo-6-phenylhexanoic acid; 5-Benzoylvaleric acid; 5-BENZOYLPENTANOIC ACID; 5-Benzoylpentanoic acid; 5-苯酰戊酸; 5-苯甲酰戊酸

Database IDs

• CAS Number: 4144-62-1
• EC Number: 000-000-0
• MDL Number: MFCD00014380
• Beilstein Number: 1961325
• PubChem SID: 24884615; 162094198
• PubChem CID: 223595

CALCULATED PROPERTIES

• Acid pKa: 4.2374763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96160954
• LogD (pH = 7.4): -0.76271695
• Log P: 2.2448933
• Molar Refractivity: 56.5561 cm^3
• Polarizability: 21.944092 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79 °C; 75-79°C; 77 - 79°C
• Hydrophobicity(logP): 1.751

Safety Information

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

Product Information

• Purity: 95%; 97%; 99%
• Linear Formula: C6H5CO(CH2)4CO2H

DETAILS

MP Biomedicals - 05206738

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 663166

Packaging
1, 10 g in glass bottle