cyclopent-1-ene-1-carboxylic acid

• ChemBase ID: 148325
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C1CC=C(C1)C(=O)O
• Canonical SMILES: OC(=O)C1=CCCC1
• InChI: InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h3H,1-2,4H2,(H,7,8)
• InChIKey: PYRZPBDTPRQYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopent-1-ene-1-carboxylic acid
• IUPAC Traditional name: cyclopent-1-ene-1-carboxylic acid
• Synonyms: 1-Cyclopentenecarboxylic acid; cyclopent-1-ene-1-carboxylic acid; 1-Cyclopentenecarboxylic acid; 1-Cyclopentene-1-carboxylic acid; 1-环戊烯羧酸; 1-环戊烯-1-羧酸

Database IDs

• CAS Number: 1560-11-8
• MDL Number: MFCD00001396
• Beilstein Number: 1446347
• PubChem SID: 162242501; 24859729
• PubChem CID: 95964

CALCULATED PROPERTIES

• Acid pKa: 4.7347827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4626868
• LogD (pH = 7.4): -1.3145359
• Log P: 1.2959756
• Molar Refractivity: 30.1208 cm^3
• Polarizability: 11.343062 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-121°C; 121-124 °C(lit.)
• Boiling Point: 210°C
• Hydrophobicity(logP): 1.294

Safety Information

• RTECS: GY5976100
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C5H7CO2H

DETAILS

Sigma Aldrich - 328324

Packaging
1, 5 g in glass bottle