6-phenylhexanoic acid

• ChemBase ID: 88698
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: O=C(CCCCCc1ccccc1)O
• Canonical SMILES: OC(=O)CCCCCc1ccccc1
• InChI: InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
• InChIKey: JTXZPQIXIXYMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylhexanoic acid
• IUPAC Traditional name: 6-phenylcaproic acid
• Synonyms: 6-Phenylcaproic acid; 6-Phenylhexanoic acid 98%; NSC 66179; 6-Phenylhexanoic Acid; Benzenehexanoic acid; 6-Phenylhexanoic acid; 6-苯己酸; 苯己酸; 6-苯基己酸

Database IDs

• CAS Number: 5581-75-9
• EC Number: 000-000-0
• MDL Number: MFCD00014381
• Beilstein Number: 1950106
• PubChem SID: 162075619; 24860154
• PubChem CID: 79695

CALCULATED PROPERTIES

• Acid pKa: 4.9008164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.693108
• LogD (pH = 7.4): 0.92743665
• Log P: 3.3892689
• Molar Refractivity: 55.7696 cm^3
• Polarizability: 21.809696 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 17-19°C
• Boiling Point: 157-160°C/0.3mm; 201-202 °C/24 mmHg(lit.); 201-202°C/24mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.022; 1.022 g/mL at 25 °C(lit.); 1.030
• Refractive Index: 1.5110; n20/D 1.51(lit.)
• Hydrophobicity(logP): 3.34

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%; 98+%
• Linear Formula: C6H5(CH2)5CO2H

DETAILS

Sigma Aldrich - 333603

Packaging
1 g in glass bottle