2-cyclohexylacetic acid

• ChemBase ID: 91427
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: OC(=O)CC1CCCCC1
• Canonical SMILES: OC(=O)CC1CCCCC1
• InChI: InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
• InChIKey: LJOODBDWMQKMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylacetic acid
• IUPAC Traditional name: cyclohexaneacetic acid
• Synonyms: Cyclohexaneacetic acid; Cyclohexylacetic acid; Cyclohexaneacetic acid; Cyclohexylacetic acid; 环己基乙酸; 环己烷乙酸

Database IDs

• CAS Number: 5292-21-7
• EC Number: 226-132-0
• MDL Number: MFCD00001518
• Beilstein Number: 2041326
• PubChem SID: 24857679; 24892314; 24901005; 162078126
• PubChem CID: 21363
• FEMA ID: 2347
• Council of Europe Number: 34
• Flavis Number: 8.034

CALCULATED PROPERTIES

• Acid pKa: 4.9396205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4132724
• LogD (pH = 7.4): -0.34757644
• Log P: 2.078758
• Molar Refractivity: 38.421 cm^3
• Polarizability: 15.256077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32 °C; 28-32 °C(lit.)
• Boiling Point: 242-244 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.007 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.463(lit.)
• Organoleptic: jasmine

Safety Information

• Storage Warning: Irritant
• RTECS: GU6490000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%; ≥99%; ≥99.0% (GC); 98%
• Grade: purum
• Linear Formula: C6H11CH2CO2H

DETAILS

Sigma Aldrich - W234702

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - C104507

Packaging
5, 25, 100 g in glass bottle