ethyl 4-methylidenecyclohexane-1-carboxylate

• ChemBase ID: 43605
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C(=O)(C1CCC(=C)CC1)OCC
• Canonical SMILES: CCOC(=O)C1CCC(=C)CC1
• InChI: InChI=1S/C10H16O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h9H,2-7H2,1H3
• InChIKey: DLVGFWIRQAUWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methylidenecyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 4-methylidenecyclohexane-1-carboxylate
• Synonyms: Ethyl 4-methylenecyclohexanecarboxylate

Database IDs

• CAS Number: 145576-28-9
• MDL Number: MFCD12498694
• PubChem SID: 162048368
• PubChem CID: 15151435

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3322318
• LogD (pH = 7.4): 2.3322318
• Log P: 2.3322318
• Molar Refractivity: 47.6897 cm^3
• Polarizability: 18.940886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 47 °C @ 0.7mBar; 47°C/0.7mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%