methyl bicyclo[4.1.0]heptane-7-carboxylate

• ChemBase ID: 33614
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C12C(C1C(=O)OC)CCCC2
• Canonical SMILES: COC(=O)C1C2C1CCCC2
• InChI: InChI=1S/C9H14O2/c1-11-9(10)8-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3
• InChIKey: MSAQFZVACWBUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl bicyclo[4.1.0]heptane-7-carboxylate
• IUPAC Traditional name: methyl bicyclo[4.1.0]heptane-7-carboxylate
• Synonyms: Methyl bicyclo[4.1.0]heptane-7-carboxylate

Database IDs

• CAS Number: 36744-59-9
• MDL Number: MFCD06804461
• PubChem SID: 160996921
• PubChem CID: 534051

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7017941
• LogD (pH = 7.4): 1.7017941
• Log P: 1.7017941
• Molar Refractivity: 41.309 cm^3
• Polarizability: 16.619864 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.198

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%