1-(methoxymethyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 285688
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C1(C(=O)O)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)O
• InChI: InChI=1S/C6H10O3/c1-9-4-6(2-3-6)5(7)8/h2-4H2,1H3,(H,7,8)
• InChIKey: KXQMCHQUKZMCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(methoxymethyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(methoxymethyl)cyclopropanecarboxylic acid; 1-(methoxymethyl)cyclopropane-1-carboxylic acid

Database IDs

• CAS Number: 67567-55-9
• MDL Number: MFCD10686615
• PubChem SID: 180671219
• PubChem CID: 28065012

CALCULATED PROPERTIES

• Acid pKa: 4.3060822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7440324
• LogD (pH = 7.4): -2.4837368
• Log P: 0.47482017
• Molar Refractivity: 31.0698 cm^3
• Polarizability: 12.337922 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.159

Product Information

• Purity: 95%