2-(2-oxocyclopentyl)acetic acid

• ChemBase ID: 149471
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: C1CC(C(=O)C1)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCCC1=O
• InChI: InChI=1S/C7H10O3/c8-6-3-1-2-5(6)4-7(9)10/h5H,1-4H2,(H,9,10)
• InChIKey: OLLLIBGOZUPLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxocyclopentyl)acetic acid
• IUPAC Traditional name: (2-oxocyclopentyl)acetic acid
• Synonyms: 2-Oxocyclopentaneacetic acid; Cyclopentanone-2-acetic acid; 2-Oxocyclopentaneacetic acid; 2-Oxocyclopentylacetic acid; 2-氧代环戊基乙酸; 2-氧环戊基醋酸

Database IDs

• CAS Number: 1460-38-4
• MDL Number: MFCD02093672
• PubChem SID: 24873771; 162243636
• PubChem CID: 3569983

CALCULATED PROPERTIES

• Acid pKa: 4.3377724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4783365
• LogD (pH = 7.4): -2.2242346
• Log P: 0.71093875
• Molar Refractivity: 34.4873 cm^3
• Polarizability: 13.554647 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.); 47-51°C
• Flash Point: >110°C(230°F)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (O=)C5H7CH2CO2H

DETAILS

Sigma Aldrich - 514780

Packaging
5 g in glass bottle