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

• ChemBase ID: 90534
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: O=C/C=C/C=C/CC
• Canonical SMILES: CC/C=C/C=C/C=O
• InChI: InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3
• InChIKey: SATICYYAWWYRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-hepta-2,4-dienal; hepta-2,4-dienal
• IUPAC Traditional name: 2,4-heptadienal
• Synonyms: 2,4-Heptadienal; 2,4-Heptadienal; trans,trans-2,4-Heptandienal; trans,trans-2,4-Heptadienal; (2E,4E)-1-oxohepta-2,4-diene; (2E,4E)-Hepta-2,4-dienal; 2,4-HEPTADIEN-1-AL; 2,4-庚二烯醛; 2,4-庚二烯醛; 反,反-2,4-庚二烯醛

Database IDs

• CAS Number: 4313-03-5
• EC Number: 224-328-0
• MDL Number: MFCD00007005
• Beilstein Number: 1699244
• PubChem SID: 162077331; 24844973; 24901505; 24850874
• PubChem CID: 5283321
• FEMA ID: 3164
• Council of Europe Number: 729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7327504
• LogD (pH = 7.4): 1.7327504
• Log P: 1.7327504
• Molar Refractivity: 36.9591 cm^3
• Polarizability: 13.223937 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-84.5 °C(lit.); 84-84.5°C
• Flash Point: 143.6 °F; 62 °C; 65°C
• Density: 0.881; 0.881 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.534(lit.); n20/D 1.536
• Organoleptic: cinnamon; hazelnut; fatty

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-24-38
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H315
• GHS Precautionary statements: P280-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥88%; ≥97.0% (GC); 90%
• Grade: Halal; Kosher; NI; purum; technical grade
• Linear Formula: C2H5CH=CHCH=CHCHO

DETAILS

Sigma Aldrich - 180548

Packaging
1 g in glass bottle

Sigma Aldrich - W316407

Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle

Sigma Aldrich - 00136

Caution
can turn dark on storage