(7E,9Z)-dodeca-7,9-dien-1-yl acetate

• ChemBase ID: 131201
• Molecular Formular: C14H24O2
• Molecular Mass: 224.33916
• Monoisotopic Mass: 224.17763001
• SMILES: CC/C=C\C=C\CCCCCCOC(=O)C
• Canonical SMILES: CC/C=C\C=C\CCCCCCOC(=O)C
• InChI: InChI=1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-7H,3,8-13H2,1-2H3/b5-4-,7-6+
• InChIKey: LLRZUAWETKPZJO-SCFJQAPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7E,9Z)-dodeca-7,9-dien-1-yl acetate
• IUPAC Traditional name: (7E,9Z)-dodeca-7,9-dien-1-yl acetate
• Synonyms: (E,Z)-7,9-DDDA; trans-7, cis-9-Dodecadienyl acetate

Database IDs

• CAS Number: 55774-32-8
• EC Number: 259-812-0
• MDL Number: MFCD00009870
• PubChem SID: 162225479
• PubChem CID: 1794807

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0791535
• LogD (pH = 7.4): 4.0791535
• Log P: 4.0791535
• Molar Refractivity: 70.3276 cm^3
• Polarizability: 26.80818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 142 °F; 61 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 16-26-36

Product Information

• Description: 7,8-trans,9,10-cis
• Classification: Rare Genuine Natural Compounds

DETAILS

Sigma Aldrich - D6395

Biochem/physiol Actions
Pheromone for Lobesia botrana