(±)-2,6-Dimethyl-5-heptenal
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(±)-2,6-Dimethyl-5-heptenal
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CAS No:
106-72-9
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Formula:
C9H16O
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Chemical Name:
(±)-2,6-Dimethyl-5-heptenal
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Synonyms:
5-Heptenal,2,6-dimethyl-;2,6-Dimethyl-5-heptenal;Melonal;2,6-Dimethyl-5-hepten-1-al;(±)-2,6-Dimethyl-5-heptenal;NSC 78450;77787-60-1
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CAS No:
Description
2,6-Dimethyl-5-hepten-1-al was identified in ginger. It is a yellow liquid with a powerful, green, cucumber-like, and melon odor. It can be prepared by Darzens reaction of 6-methyl-5-hepten-2-one with ethyl chloroacetate. The intermediate glycidate is saponified and decarboxylated to yield the title compound. It is used in many fragrance types and is invaluable in the creation ofmelon and cucumber notes.
Liquid|pale yellow liquid with a melon-like odour
Characteristics
17.1
3.00
Liquid
0.879 g/mL at 25 °C
-23ºC
70-75 °C @ Press: 15 Torr
141 °F
n 20/D 1.444(lit.)
Soluble in alcohol, paraffin oil. Insoluble in water.
Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
0.622mmHg at 25°C
Both the acute oral LD 50 value in rats and the acute dermal LD 50 value in rabbits exceeded 5 g/kg (Levenstein, 1974).
Safety Information
III
3
1987
2
36/37/38
26-36/37/39
MJ8797000
Xi
Irritant
P305 + P351 + P338
H315-H319
|Warning|H226 (93.88%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 1778 companies from 8 notifications to the ECHA C&L Inventory.
(±)-2,6-Dimethyl-5-heptenal Use and Manufacturing
It is formed by partial hydrogenation after the condensation of isobutyraldehyde and β-methyl crotonaldehyde.
For daily use and edible flavors.
Odor agents
Air care products
100,000 - 500,000 lb
All other chemical product and preparation manufacturing|5-Heptenal, 2,6-dimethyl-: ACTIVE
EPA Safer Chemical Functional Use Classes -> Fragrances|Safer Chemical Classes -> Yellow triangle - The chemical has met Safer Choice Criteria for its functional ingredient-class, but has some hazard profile issues|Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty aldehydes [FA06]
Flavoring Agents
Computed Properties
Molecular Weight:140.22
XLogP3:2.5
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:4
Exact Mass:140.120115130
Monoisotopic Mass:140.120115130
Topological Polar Surface Area:17.1
Heavy Atom Count:10
Complexity:121
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Drug Function and Efficacy
Fragrance ingredient
Recommended Suppliers of (±)-2,6-Dimethyl-5-heptenal
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CN
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