(2E,4E)-octa-2,4-dienal

• ChemBase ID: 147540
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: CCC/C=C/C=C/C=O
• Canonical SMILES: CCC/C=C/C=C/C=O
• InChI: InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+
• InChIKey: DVVATNQISMINCX-YTXTXJHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-octa-2,4-dienal
• IUPAC Traditional name: (2E,4E)-octa-2,4-dienal
• Synonyms: 2,4-Octadienal, predominantly trans,trans; (2E,4E)-Octa-2,4-dienal; 2,4-辛二烯醛

Database IDs

• CAS Number: 30361-28-5; 5577-44-6
• MDL Number: MFCD00014676
• PubChem SID: 24901858; 162241728
• PubChem CID: 5283329
• FEMA ID: 3721
• Council of Europe Number: 11805
• Flavis Number: 5.186

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.177319
• LogD (pH = 7.4): 2.177319
• Log P: 2.177319
• Molar Refractivity: 41.5601 cm^3
• Polarizability: 15.07012 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88 °C/10 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 0.875 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.526(lit.)
• Organoleptic: fatty; green; vegetable

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315

Product Information

• Purity: ≥95%; 95+%
• Grade: FG; Kosher; NI
• Linear Formula: CH3CH2CH2CH=CHCH=CHCHO

DETAILS

Sigma Aldrich - W372102

General description
≥85% trans,trans isomer
Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle