2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 126580
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: CC(=CC1C(C1(C)C)C(=O)O)C
• Canonical SMILES: CC(=CC1C(C1(C)C)C(=O)O)C
• InChI: InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)
• InChIKey: XLOPRKKSAJMMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: chrysanthemic acid
• Synonyms: Chrysanthemic acid; 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 10453-89-1; 4638-92-0
• MDL Number: MFCD00057698
• PubChem SID: 162220910
• PubChem CID: 2743; 16747
• Chemspider ID: 15876
• Wikipedia Title: Chrysanthemic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.923334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5228217
• LogD (pH = 7.4): -0.24015075
• Log P: 2.2011127
• Molar Refractivity: 48.2158 cm^3
• Polarizability: 18.687645 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.95

Product Information

• Purity: 95%