ethyl 5-methylhex-5-enoate

• ChemBase ID: 73699
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: O(C(=O)CCCC(=C)C)CC
• Canonical SMILES: CCOC(=O)CCCC(=C)C
• InChI: InChI=1S/C9H16O2/c1-4-11-9(10)7-5-6-8(2)3/h2,4-7H2,1,3H3
• InChIKey: YAGNKYLIKNJGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methylhex-5-enoate
• IUPAC Traditional name: ethyl 5-methylhex-5-enoate
• Synonyms: Ethyl 5-methylhex-5-enoate 97%

Database IDs

• MDL Number: MFCD00671855
• PubChem SID: 162038618
• PubChem CID: 557516

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2529714
• LogD (pH = 7.4): 2.2529714
• Log P: 2.2529714
• Molar Refractivity: 44.9174 cm^3
• Polarizability: 17.827818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable