methyl cyclohex-3-ene-1-carboxylate

• ChemBase ID: 74311
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: O=C(C1CC=CCC1)OC
• Canonical SMILES: COC(=O)C1CCC=CC1
• InChI: InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
• InChIKey: IPUNVLFESXFVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl cyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: methyl cyclohex-3-ene-1-carboxylate
• Synonyms: Methyl cyclohex-3-ene-1-carboxylate 97%

Database IDs

• CAS Number: 6493-77-2
• MDL Number: MFCD00053266
• PubChem SID: 162039230
• PubChem CID: 96926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6741289
• LogD (pH = 7.4): 1.6741289
• Log P: 1.6741289
• Molar Refractivity: 39.7316 cm^3
• Polarizability: 15.260673 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant