ethyl hex-5-enoate

• ChemBase ID: 73682
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: O(C(=O)CCCC=C)CC
• Canonical SMILES: CCOC(=O)CCCC=C
• InChI: InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h3H,1,4-7H2,2H3
• InChIKey: RJLJOXJZWMGEFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00671844
• PubChem SID: 162038601
• PubChem CID: 6420258

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0096102
• LogD (pH = 7.4): 2.0096102
• Log P: 2.0096102
• Molar Refractivity: 40.6354 cm^3
• Polarizability: 15.986376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable