5-(4-hydroxyphenyl)pentanoic acid

• ChemBase ID: 296013
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1cc(ccc1CCCCC(=O)O)O
• Canonical SMILES: OC(=O)CCCCc1ccc(cc1)O
• InChI: InChI=1S/C11H14O3/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8,12H,1-4H2,(H,13,14)
• InChIKey: YSSJQFONKASLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-hydroxyphenyl)pentanoic acid
• IUPAC Traditional name: 5-(4-hydroxyphenyl)pentanoic acid
• Synonyms: 5-(4-Hydroxyphenyl)valeric acid; 5-(4-Hydroxyphenyl)pentanoic acid; 5-(4-羟基苯基)戊酸

Database IDs

• CAS Number: 4654-08-4
• MDL Number: MFCD04039777
• PubChem SID: 180681544
• PubChem CID: 7016423

CALCULATED PROPERTIES

• Acid pKa: 4.389896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5002148
• LogD (pH = 7.4): -0.2551707
• Log P: 2.6411347
• Molar Refractivity: 53.1495 cm^3
• Polarizability: 20.579885 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%