3-cyclopentylpropanoic acid

• ChemBase ID: 91081
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: OC(=O)CCC1CCCC1
• Canonical SMILES: OC(=O)CCC1CCCC1
• InChI: InChI=1S/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)
• InChIKey: ZRPLANDPDWYOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentylpropanoic acid
• IUPAC Traditional name: cyclopentanepropionic acid
• Synonyms: Cyclopentanepropionic acid; 3-Cyclopentylpropionic acid; 3-Cyclopentylpropionic acid; Cypionate; Cipionate; Cypionic acid; 3-(Cyclopentyl)propanoic acid; 3-Cylcopentylpropanoic acid; 环戊烷丙酸; 3-环戊基丙酸

Database IDs

• CAS Number: 140-77-2
• EC Number: 205-433-0
• MDL Number: MFCD00001392
• PubChem SID: 24892367; 162077785
• PubChem CID: 8818
• Chemspider ID: 8487
• Wikipedia Title: Cypionic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9433293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.416174
• LogD (pH = 7.4): -0.34417105
• Log P: 2.078758
• Molar Refractivity: 38.421 cm^3
• Polarizability: 15.256077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °C (12 mmHg)
• Boiling Point: 130-132 °C/12 mmHg(lit.); 130-133°C/12mm; 130-133°C/12mm
• Flash Point: 116.6 °F; 47 °C; 47°C; 47°C(117°F)
• Density: 0.996; 0.996 g/mL; 0.996 g/mL at 25 °C(lit.)
• Refractive Index: 1.4570; n20/D 1.457(lit.)

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36; 7-26-33-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: C5H9CH2CH2CO2H

DETAILS

Sigma Aldrich - C115908

Packaging
25, 100 mL in glass bottle