cyclopentanecarboxylic acid

• ChemBase ID: 78374
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: OC(=O)C1CCCC1
• Canonical SMILES: OC(=O)C1CCCC1
• InChI: InChI=1S/C6H10O2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H,7,8)
• InChIKey: JBDSSBMEKXHSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentanecarboxylic acid
• IUPAC Traditional name: cyclopentanecarboxylic acid
• Synonyms: Cyclopentanecarboxylic acid; Cyclopentanoic Acid; Cyclopentylcarboxylic Acid; NSC 59714; Cyclopentanecarboxylic acid; 环戊烷羧酸; 环戊烷甲酸

Database IDs

• CAS Number: 3400-45-1
• EC Number: 222-269-5
• MDL Number: MFCD00001371
• Beilstein Number: 2039729
• PubChem SID: 24892349; 24857897; 162043143
• PubChem CID: 18840

CALCULATED PROPERTIES

• Acid pKa: 4.722388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6017201
• LogD (pH = 7.4): -1.1757828
• Log P: 1.4455879
• Molar Refractivity: 29.2449 cm^3
• Polarizability: 11.591434 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3-5 °C(lit.); -7°C
• Boiling Point: 213-215°C; 215-216°C; 216 °C(lit.)
• Flash Point: 199.4 °F; 93 °C; 93°C(199°F)
• Density: 1.052; 1.053 g/mL at 25 °C(lit.)
• Refractive Index: 1.4540; n20/D 1.453; n20/D 1.453(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 97%; 98%; 99%
• Grade: purum
• Linear Formula: C5H9CO2H

DETAILS

MP Biomedicals - 05214139

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C112003

Packaging
5, 25, 100 g in glass bottle

Toronto Research Chemicals - C988410

Cyclopentanecarboxylic Acid is an aliphatic cycloalkyl carboxylic acid used in the preparation of amino acids and other biologically active compounds. Cyclopentanecarboxylic Acid was shown to have plant growth regulating activity.

REFERENCES

• Dimitrova, T. et al.: Dok. Bulg. Akad. Nauk., 50, 103 (1997)
• Hasegawa, M. et al.: Tetrahedron, 56, 10153 (1997)