1-ethylcyclopropane-1-carboxylic acid

• ChemBase ID: 235219
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C1(C(=O)O)(CC1)CC
• Canonical SMILES: CCC1(CC1)C(=O)O
• InChI: InChI=1S/C6H10O2/c1-2-6(3-4-6)5(7)8/h2-4H2,1H3,(H,7,8)
• InChIKey: POZHVHBTFKOUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-ethylcyclopropane-1-carboxylic acid
• Synonyms: 1-ethylcyclopropane-1-carboxylic acid; 1-Ethyl-cyclopropanecarboxylic acid

Database IDs

• CAS Number: 150864-95-2
• MDL Number: MFCD18253519
• PubChem SID: 164291129
• PubChem CID: 21960707

CALCULATED PROPERTIES

• Acid pKa: 4.6739416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6714159
• LogD (pH = 7.4): -1.106413
• Log P: 1.5570334
• Molar Refractivity: 29.1449 cm^3
• Polarizability: 11.591434 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%; 97%