cyclopent-3-ene-1-carboxylic acid

• ChemBase ID: 68931
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C1(CC=CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CC=CC1
• InChI: InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h1-2,5H,3-4H2,(H,7,8)
• InChIKey: XVSYDLITVYBCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopent-3-ene-1-carboxylic acid
• IUPAC Traditional name: cyclopent-3-ene-1-carboxylic acid
• Synonyms: cyclopent-3-ene-1-carboxylic acid; Cyclopent-3-enecarboxylic acid; 3-Cyclopentene-1-carboxylic acid; 3-Cyclopentene-1-carboxylic acid; Cyclopent-3-ene-1-carboxylic acid 97%; 3-Cyclopentenecarboxylic acid; 3-环戊烯-1-羧酸; 3-环戊烯甲酸

Database IDs

• CAS Number: 7686-77-3
• MDL Number: MFCD00101764
• PubChem SID: 162034661; 24869192
• PubChem CID: 853756

CALCULATED PROPERTIES

• Acid pKa: 4.6084776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14068915
• LogD (pH = 7.4): -1.6356341
• Log P: 1.0836662
• Molar Refractivity: 30.3615 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

• Boiling Point: 215 °C(lit.); 215°C; 215°C
• Flash Point: >110°C; >110°C(230°F)
• Density: 1.084; 1.084 g/mL at 25 °C(lit.)
• Refractive Index: 1.469; 1.4690; n20/D 1.469(lit.)
• Hydrophobicity(logP): 0.794

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 456519

Packaging
1 g in glass bottle