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

• ChemBase ID: 110385
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: CCCCCCC/C=C/C=C/C=O
• Canonical SMILES: CCCCCCC/C=C/C=C/C=O
• InChI: InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3
• InChIKey: QKTZBZWNADPFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-dodeca-2,4-dienal; dodeca-2,4-dienal
• IUPAC Traditional name: (2E,4E)-dodeca-2,4-dienal; dodeca-2,4-dienal
• Synonyms: trans,trans-2,4-Dodecadienal; 2,4-DODECADIEN-1-AL; 2,4-Dodecadienal; 反,反-2,4-十二碳二烯醛; 2,4-十二碳二烯醛

Database IDs

• CAS Number: 21662-16-8
• EC Number: 244-517-1
• MDL Number: MFCD00014678
• Beilstein Number: 1708096; 1776172
• PubChem SID: 162105760; 24845003
• PubChem CID: 5367530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9555936
• LogD (pH = 7.4): 3.9555936
• Log P: 3.9555936
• Molar Refractivity: 59.9641 cm^3
• Polarizability: 22.456226 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130°C/6mm
• Flash Point: 103 °C; 104°C(219°F); 217.4 °F
• Density: 0.863; 0.865 g/mL at 20 °C(lit.)
• Refractive Index: 1.5100; n20/D 1.510

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (GC); 90+%, remainder mainly trans, cis isomer
• Grade: technical
• Empirical Formula (Hill Notation): C12H20O

DETAILS

MP Biomedicals - 05214809

MP Biomedicals Rare Chemical collection