5-phenylpentanoic acid

• ChemBase ID: 3677
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(ccccc1)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
• InChIKey: BYHDDXPKOZIZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpentanoic acid
• IUPAC Traditional name: 5-phenylvaleric acid
• Synonyms: 5-Phenylpentanoic acid; 5-Phenylpentanoic acid; 5-Phenylvaleric acid; 5-Phenylvaleric Acid; 5-苯基正戊酸; 5-苯基戊酸

Database IDs

• CAS Number: 2270-20-4
• EC Number: 218-872-8
• MDL Number: MFCD00004416
• Beilstein Number: 2049062
• PubChem SID: 46507339; 160967115; 24898447
• PubChem CID: 16757

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.940377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2798069
• LogD (pH = 7.4): 0.5190603
• Log P: 2.9447
• Molar Refractivity: 51.1686 cm^3
• Polarizability: 19.967066 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.81
• LOG S: -2.94
• Solubility (Water): 2.04e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 58-60 °C(lit.)
• Boiling Point: 177-178 °C/13 mmHg(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 99%
• Linear Formula: C6H5CH2CH2CH2CH2COOH

DETAILS

MP Biomedicals - 05205046

MP Biomedicals Rare Chemical collection

DrugBank - DB04051

Drug information: experimental

Sigma Aldrich - P37602

Packaging
25 g in poly bottle