(2E)-dodec-2-enal

• ChemBase ID: 146210
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: CCCCCCCCC/C=C/C=O
• Canonical SMILES: CCCCCCCCC/C=C/C=O
• InChI: InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+
• InChIKey: SSNZFFBDIMUILS-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-dodec-2-enal
• IUPAC Traditional name: 2-dodecenal
• Synonyms: trans-2-Dodecenal; 反式-2-十二烯醛

Database IDs

• CAS Number: 20407-84-5
• EC Number: 243-797-2
• MDL Number: MFCD00014674
• Beilstein Number: 2434537
• PubChem SID: 24901049; 162240409
• PubChem CID: 5283361
• FEMA ID: 2402
• Council of Europe Number: 124
• Flavis Number: 5.144

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3175154
• LogD (pH = 7.4): 4.3175154
• Log P: 4.3175154
• Molar Refractivity: 58.8475 cm^3
• Polarizability: 22.689997 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93 °C/0.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.849 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.457(lit.)
• Organoleptic: orange; fatty; herbaceous

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 1760 8/PG 3
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥93%
• Grade: Kosher; NI
• Linear Formula: CH3(CH2)8CH=CHCHO

DETAILS

Sigma Aldrich - W240206

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum