5-cyclohexylpentanoic acid

• ChemBase ID: 149598
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C1CCC(CC1)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCC1CCCCC1
• InChI: InChI=1S/C11H20O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h10H,1-9H2,(H,12,13)
• InChIKey: YMUHUYBRWUUAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexylpentanoic acid
• IUPAC Traditional name: 5-cyclohexylpentanoic acid
• Synonyms: 5-Cyclohexylvaleric acid; Cyclohexanepentanoic acid; 环己戊酸; 环己烷戊酸

Database IDs

• CAS Number: 5962-88-9
• MDL Number: MFCD00074942
• PubChem SID: 24859975; 162243761
• PubChem CID: 94769

CALCULATED PROPERTIES

• Acid pKa: 5.09582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.864255
• LogD (pH = 7.4): 1.1312455
• Log P: 3.412464
• Molar Refractivity: 52.224 cm^3
• Polarizability: 20.77036 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16-17 °C(lit.)
• Boiling Point: 126-127 °C/0.5 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.96 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4656(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: C6H11(CH2)4CO2H

DETAILS

Sigma Aldrich - 331562

Packaging
5 g in glass bottle