4-cyclopropyl-4-oxobutanoic acid

• ChemBase ID: 139539
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: C1CC1C(=O)CCC(=O)O
• Canonical SMILES: O=C(C1CC1)CCC(=O)O
• InChI: InChI=1S/C7H10O3/c8-6(5-1-2-5)3-4-7(9)10/h5H,1-4H2,(H,9,10)
• InChIKey: ISZLFKWEBSKHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-4-oxobutanoic acid
• IUPAC Traditional name: 4-cyclopropyl-4-oxobutanoic acid
• Synonyms: 4-Cyclopropyl-4-oxobutyric acid; 3-Cyclopropanoylpropionic acid; 4-环丙基-4-氧代丁酸

Database IDs

• CAS Number: 53712-75-7
• MDL Number: MFCD01320151
• PubChem SID: 24873574; 162233787
• PubChem CID: 16213729

CALCULATED PROPERTIES

• Acid pKa: 4.341652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47472456
• LogD (pH = 7.4): -2.2213418
• Log P: 0.71093875
• Molar Refractivity: 34.4873 cm^3
• Polarizability: 13.554647 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-72 °C(lit.)

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: 95%
• Linear Formula: C3H5COCH2CH2CO2H

DETAILS

Sigma Aldrich - 514608

Packaging
1 g in glass bottle
500 mg in glass bottle