2-(cyclopent-2-en-1-yl)acetic acid

• ChemBase ID: 148459
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C1CC(C=C1)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCC=C1
• InChI: InChI=1S/C7H10O2/c8-7(9)5-6-3-1-2-4-6/h1,3,6H,2,4-5H2,(H,8,9)
• InChIKey: NNRZTJAACCRFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopent-2-en-1-yl)acetic acid
• IUPAC Traditional name: cyclopent-2-en-1-ylacetic acid
• Synonyms: 2-Cyclopenten-1-ylacetic acid; 2-Cyclopentene-1-acetic acid; Cyclopent-2-enylacetic acid; 2-(cyclopent-2-en-1-yl)acetic acid; 2-环戊烯基-1-乙酸; 2-环戊烯-1-醋酸

Database IDs

• CAS Number: 13668-61-6
• EC Number: 237-146-1
• MDL Number: MFCD00001400
• Beilstein Number: 2042172
• PubChem SID: 162242634; 24892355
• PubChem CID: 96216

CALCULATED PROPERTIES

• Acid pKa: 4.7679706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46708685
• LogD (pH = 7.4): -1.3089899
• Log P: 1.2722677
• Molar Refractivity: 34.9366 cm^3
• Polarizability: 13.175363 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19 - 21°C; 19 °C(lit.); 19°C
• Boiling Point: 238°C; 93-94 °C/2.5 mmHg(lit.)
• Flash Point: 110 °C; 143°C(289°F); 230 °F
• Density: 1.047; 1.047 g/mL at 25 °C(lit.)
• Refractive Index: 1.4680; n20/D 1.468(lit.)
• Hydrophobicity(logP): 1.413

Safety Information

• 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; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%; tech. 90%, remainder mainly 3-cyclopentene-1-acetic acid
• Linear Formula: C5H7CH2CO2H

DETAILS

Sigma Aldrich - C112852

Packaging
5, 25 g in glass bottle