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(E,E)-5,6,7,7-tetramethyl-2,5-octadien-4-one

(E,E)-5,6,7,7-tetramethyl-2,5-octadien-4-one is a ketone known for its fruity, apple- and dried fruit-like odor, mainly utilized as a fragrance ingredient.

General Material Description

(E,E)-5,6,7,7-tetramethyl-2,5-octadien-4-one is a synthetic ketone compound with the molecular formula C12H20O. It appears as a clear liquid with a characteristic fruity aroma reminiscent of apples and dried fruits, complemented by subtle celery- and jasmone-like facets. Also known by its IUPAC name (2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one, this substance is widely recognized in fragrance chemistry for its distinctive odor profile. It is typically formulated in dipropylene glycol and sourced through specialized chemical synthesis. Further chemical details and molecular data are indexed under PubChem CID 11008539, providing comprehensive insight into its structure and properties.

Occurrence, Applicability & Potential Uses

(E,E)-5,6,7,7-tetramethyl-2,5-octadien-4-one does not occur naturally but is synthetically produced for use primarily as a fragrance agent. Its intense fruity character makes it suitable for imparting apple-like and dried fruit notes in perfumery and aroma compositions. The compound's applications are governed by the IFRA Code of Practice (Global), which defines usage levels for fragrance safety although it is not recommended for flavor uses. Its chemical stability and olfactory profile also suggest potential utility in fine fragrances and personal care products, where it contributes unique sensory effects.

Physico-Chemical Properties Summary

This ketone exhibits moderate volatility, indicated by a vapor pressure of approximately 0.022 mmHg at 25 °C. Its estimated logP value of 3.09 suggests lipophilic character, influencing solubility and distribution in formulations. The compound is soluble in water at roughly 19.28 mg/L at 25 °C, enabling compatibility with aqueous-based products to a limited extent. It has a high flash point of 205 °F, reflecting relatively low flammability under ambient conditions. These properties inform its handling, stability, and performance in fragrance systems, where solvent choice and formulation matrix affect odor release and longevity.

FAQ

What is (E,E)-5,6,7,7-tetramethyl-2,5-octadien-4-one and what are its main characteristics?
(E,E)-5,6,7,7-tetramethyl-2,5-octadien-4-one is a synthetic ketone compound known for its strong fruity odor, particularly reminiscent of apples and dried fruits. It is used primarily in the fragrance industry for its distinctive scent profile. Chemically, it consists of twelve carbon atoms, twenty hydrogen atoms, and one oxygen atom, with a molecular weight of approximately 180.29 g/mol. The compound is typically formulated in solvents like dipropylene glycol to enhance its distribution and intensity in perfumery products.
How is (E,E)-5,6,7,7-tetramethyl-2,5-octadien-4-one used and where does it apply?
This compound is mainly applied as a fragrance ingredient due to its fruity odor character. It is synthetically produced and incorporated into perfume formulations to contribute apple-like and dried fruit scents, along with subtle celery and jasmone nuances. Its physicochemical properties such as moderate vapor pressure and lipophilicity influence its behavior in fragrance blends. Usage occurs under controlled regulatory standards, and it is not intended for flavor use but specifically for applications where olfactory qualities are desired.
What regulatory standards and sourcing information are relevant to (E,E)-5,6,7,7-tetramethyl-2,5-octadien-4-one?
(E,E)-5,6,7,7-tetramethyl-2,5-octadien-4-one is regulated under the IFRA Code of Practice (Global), which stipulates safe inclusion levels in fragrance products. It currently lacks classification for hazards under OSHA’s GHS standards. The compound is commercially available through chemical suppliers and is indexed with identifiers such as PubChem CID 11008539 and the trade code J1.589.130K. Safety data indicate no significant toxicological information has been determined, emphasizing the importance of adherence to regulatory guidelines for its use.

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Literature & References

(2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):11008539
Pubchem (sid):76913593
Publications by US Patents
6,723,313 - 2-,5-,6-,7-,8-substituted oct-2-en-4-ones

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
HMDB (The Human Metabolome Database):Search
ChemSpider:View

General Material Information

Preferred name (E,E)-5,6,7,7-tetramethyl-2,5-octadien-4-one
Trivial Name (2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one
Short Description (2E,5E)-5,6,7,7-tetramethyl-2,5-octadien-4-one
Formula C12 H20 O
Nikkaji Number J1.589.130K
xLogP3-AA 3.90 (est)
NMR Predictor External link
Synonyms
  • (2E,5E)-5,6,7,7-tetramethyl-2,5-octadien-4-one
  • (2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 180.2906036377
Vapor Pressure 0.022 mmHg @ 25 °C
Flash Point TCC Value 96.1 °C TCC
logP (o/w) 3.094 est
Solubility
water, 19.28 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Fruity
fruity, apple, fruit dried fruit, celery, jasmin, herbal
General comment At 1.00 % in dipropylene glycol. fruity, intensively reminiscent of apples, but also strongly reminiscent of dried fruits, having a somewhat celery- and jasmone-like side, and agrestic aspects

Safety Information

Safety information

Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
fragrance agents
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for (E,E)-5,6,7,7-tetramethyl-2,5-octadien-4-one flavor usage levels up to:
not for flavor use.

Safety references

EPI System: View
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Toxicology Citations:Search
Laboratory Chemical Safety Summary :11008539
(2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one