ethyl (2E)-5-methylhex-2-enoate

• ChemBase ID: 173765
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CC(C/C=C/C(=O)OCC)C
• Canonical SMILES: CCOC(=O)/C=C/CC(C)C
• InChI: InChI=1S/C9H16O2/c1-4-11-9(10)7-5-6-8(2)3/h5,7-8H,4,6H2,1-3H3/b7-5+
• InChIKey: XBRGZVMBYLXWTE-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-5-methylhex-2-enoate
• IUPAC Traditional name: ethyl (2E)-5-methylhex-2-enoate
• Synonyms: Ethyl 5-Methylhex-2-enoate; 5-Methyl-2-hex-2-enoic Acid Ethyl Ester

Database IDs

• CAS Number: 2351-89-5
• PubChem SID: 164229675
• PubChem CID: 6436900

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.831774
• LogD (pH = 7.4): 2.831774
• Log P: 2.831774
• Molar Refractivity: 46.2332 cm^3
• Polarizability: 17.827818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid
• Boiling Point: 90°C/22mmHg

DETAILS

Toronto Research Chemicals - M311965

A useful synthetic intermediate.