ethyl 8-methylnon-8-enoate

• ChemBase ID: 73703
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: O(C(=O)CCCCCCC(=C)C)CC
• Canonical SMILES: CCOC(=O)CCCCCCC(=C)C
• InChI: InChI=1S/C12H22O2/c1-4-14-12(13)10-8-6-5-7-9-11(2)3/h2,4-10H2,1,3H3
• InChIKey: HBTLUNBEMCNBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-methylnon-8-enoate
• IUPAC Traditional name: ethyl 8-methylnon-8-enoate
• Synonyms: Ethyl 8-methylnon-8-enoate 97%

Database IDs

• MDL Number: MFCD00671858
• PubChem SID: 162038622
• PubChem CID: 24721710

CALCULATED PROPERTIES

• Polarizability: 23.35703 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5866773
• LogD (pH = 7.4): 3.5866773
• Log P: 3.5866773
• Molar Refractivity: 58.7204 cm^3

PROPERTIES

Safety Information

• Storage Warning: Flammable