(3Z)-hex-3-en-1-yl (2E)-hex-2-enoate

• ChemBase ID: 169962
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: C(C)/C=C\CCOC(=O)/C=C/CCC
• Canonical SMILES: CCC/C=C/C(=O)OCC/C=C\CC
• InChI: InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3/b7-5-,10-8+
• InChIKey: WAZKUHYKUCORDK-SUTBWYPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl (2E)-hex-2-enoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl (2E)-hex-2-enoate
• Synonyms: cis-3-Hexenyl trans-2-Hexenoate; (2E)-2-Hexenoic Acid (3Z)-3-Hexenyl Ester

Database IDs

• CAS Number: 53398-87-1
• PubChem SID: 162264094
• PubChem CID: 5367679

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0390615
• LogD (pH = 7.4): 4.0390615
• Log P: 4.0390615
• Molar Refractivity: 61.1282 cm^3
• Polarizability: 23.118528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H294950

Aroma compound of spring green tea.

REFERENCES

• Pino, J., et al.: J. Agric. Food Chem., 49, 5880 (2001)