142-83-6
Product Name:
(E,E)-2,4-Hexadienal
Formula:
C6H8O
Synonyms:
(E,E)-2,4-Hexadienal;Sorbaldehyde;Sorbic aldehyde
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Yellow liquid; [MSDSonline] |
|---|---|
| Boiling Point | 174 °C; 76 °C @ 30 mm Hg |
| Solubility | In water, 8.1X10+3 mg/L @ 25 °C /Estimated/ |
| Density | 0.898 @ 20 °C |
| Vapor Pressure | 4.81 [mmHg] |
| LogP | log Kow = 1.37 /Estimated/ |
| Henry's Law Constant | Henry's Law constant = 9.78X10-6 atm-cu m/mol @ 25 °C |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| Polymerization | The presence of 1-amino-2-propanol as an impurity may cause explosive polymerization when heated. |
| Odor Threshold | 0.0018 mg/cu m |
| Refractive Index | Index of refraction = 1.5384 @ 20 °C/D |
| Kovats Retention Index | 877 877 881.1 883 884 880 883 878 883 876 876 876 872 876 875 879 899 876 |
| Other Experimental Properties | Hydroxyl radical reaction rate constant = 6.5X10-11 cu cm/molec-sec @ 25 °C /Estimated/ |
| Chemical Classes | Other Classes -> Aldehydes |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Corrosion Corrosives GHS05  Skull and Crossbones Acute Toxicity GHS06 |
| GHS Hazard Statements |
H314:Skin corrosion/irritation H317:Sensitisation, Skin |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P270:Do not eat, drink or smoke when using this product. P280:Wear protective gloves/protective clothing/eye protection/face protection. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 96.13 g/mol |
|---|---|
| XLogP3 | 1.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Exact Mass | 96.057514874 g/mol |
| Monoisotopic Mass | 96.057514874 g/mol |
| Topological Polar Surface Area | 17.1 Ų |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Complexity | 90.4 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
(E,E)-2,4-hexadienal is a hexadienal that is hexanal with trans double bonds at positions 2 and 4. It is found in tomatoes, kiwi fruit, mangoes, potato chips, herbs and spices. It has a role as a flavouring agent and a plant metabolite. It is a polyunsaturated fatty aldehyde, a hexadienal and a volatile organic compound.