hexa-2,4-dienal

• ChemBase ID: 90537
• Molecular Formular: C6H8O
• Molecular Mass: 96.12712
• Monoisotopic Mass: 96.05751488
• SMILES: O=C/C=C/C=C/C
• Canonical SMILES: C/C=C/C=C/C=O
• InChI: InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3
• InChIKey: BATOPAZDIZEVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexa-2,4-dienal; (2E,4E)-hexa-2,4-dienal
• IUPAC Traditional name: 2,4-hexadienal; sorbaldehyde
• Synonyms: 2,4-Hexadienal; Sorbaldehyde; Sorbic aldehyde; trans,trans-2,4-Hexadienal; Hexa-2,4-dienal; 2,4-Hexadienal, predominantly trans,trans; 2,4-己二烯醛; 山梨醛; (E,E)-2,4-己二烯醛; 2,4-己二烯醛, 主体成分是反式,反式

Database IDs

• CAS Number: 142-83-6
• EC Number: 205-564-3
• MDL Number: MFCD00007004
• Beilstein Number: 1698401
• PubChem SID: 162077334; 24850863; 24874442; 24901700
• PubChem CID: 637564
• FEMA ID: 3429
• Council of Europe Number: 640
• Flavis Number: 5.057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2881817
• LogD (pH = 7.4): 1.2881817
• Log P: 1.2881817
• Molar Refractivity: 32.3581 cm^3
• Polarizability: 11.378018 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-173°C; 69 °C/20 mmHg(lit.)
• Flash Point: 152.6 °F; -19°C; 67 °C; 67°C(152°F)
• Density: 0.714; 0.871; 0.871 g/mL at 25 °C(lit.)
• Refractive Index: 1.5386; n20/D 1.541; n20/D 1.541(lit.)
• Vapor Density: >1 (vs air)
• Organoleptic: floral; citrus; green

Safety Information

• Storage Warning: Air Sensitive; Irritant
• RTECS: WG1925000
• European Hazard Symbols: Toxic (T)
• UN Number: 2922; UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-24-34-43
• Safety Statements: 24-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H317; H301-H311-H317-H314-H318-H227
• GHS Precautionary statements: P280-P262-P303+P361+P353-P305+P351+P338-P310; P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (total assay of isomers, GC); ≥90% trans,trans-isomers basis (NMR); ≥95%; 95%; 95+%
• Grade: NI; technical
• Linear Formula: CH3CH=CHCH=CHCHO

DETAILS

Sigma Aldrich - 180343

Packaging
25, 100 mL in glass bottle

Sigma Aldrich - W342904

Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum