3-oxocyclopentane-1-carboxylic acid

• ChemBase ID: 68381
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C1(CC(=O)CC1)C(=O)O
• Canonical SMILES: O=C1CCC(C1)C(=O)O
• InChI: InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)
• InChIKey: RDSNBKRWKBMPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxocyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-oxocyclopentane-1-carboxylic acid
• Synonyms: 3-Oxo-cyclopentane-carboxylic acid; 3-Oxo-1-cyclopentanecarboxylic acid; 3-Oxocyclopentanecarboxylic acid; 3-氧代-1-环戊烷羧酸

Database IDs

• CAS Number: 98-78-2
• MDL Number: MFCD01320173
• PubChem SID: 24879119; 162034112
• PubChem CID: 227798

CALCULATED PROPERTIES

• Acid pKa: 4.147455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1021645
• LogD (pH = 7.4): -2.802141
• Log P: 0.26637012
• Molar Refractivity: 29.8863 cm^3
• Polarizability: 11.737875 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-62 °C(lit.); 59-62°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H8O3

DETAILS

Sigma Aldrich - 550485

Application
Substrate used in a study of biohydroxylation with mutants of cytochrome P450 BM-3.1
Packaging
1, 5 g in glass bottle