(Z)-3-hexen-1-yl heptine carbonate

(Z)-3-hexen-1-yl heptine carbonate, also known by synonyms including cis-3-hexenyl 2-octynoate, is a chemical ester characterized by its green and violet aromatic notes. This compound possesses the molecular formula C14H22O2 and is documented under PubChem CID 6437654. It is typically encountered as a colorless liquid with distinct organoleptic properties that evoke fresh green scents and subtle violet nuances when diluted in dipropylene glycol. As an ester, it arises from 2-octynoic acid and the hexenyl alcohol moiety, presenting a conjugated double and triple bond system. While structurally related to compounds used in fragrance applications, (Z)-3-hexen-1-yl heptine carbonate is primarily studied for informational purposes and is not commercialized for flavor or fragrance formulations.

(Z)-3-hexen-1-yl heptine carbonate does not occur naturally in biological sources but is synthetically prepared for experimental evaluation of olfactory characteristics. Its pronounced green and violet odor notes make it of theoretical interest for perfumery and flavor chemistry research. However, according to the International Fragrance Association (IFRA) standards (Global), use of this compound as a fragrance ingredient is prohibited due to insufficient safety data. Similarly, it is not permitted for flavor use. It remains relevant primarily as a reference compound in sensory and chemical studies rather than in commercial applications.

(Z)-3-hexen-1-yl heptine carbonate has a molecular weight of 222.33 g/mol and exhibits a high logP value estimated at 5.428, indicating significant lipophilicity. Its boiling point ranges narrowly between 316 and 317°C at atmospheric pressure (760 mm Hg), reflecting its relative thermal stability. The compound’s vapor pressure is notably low at 0.0004 mmHg at 25°C, which translates to low volatility under ambient conditions. It is soluble in alcohol solvents and exhibits some limited solubility in water at 25°C, although generally it is considered poorly water-soluble. The flash point is approximately 280°F, suggesting moderate ignition risk. These physicochemical factors influence the compound’s behavior in formulations, favoring lipid environments where its green and violet odor qualities could theoretically manifest.

(IUPAC):	Atomic Weights of the Elements 2011 (pdf)
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(IUPAC):	Periodic Table of the Elements
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Export Tariff Code:	2916.10
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Safety information

Preferred SDS: View
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:
information only not used for fragrances or flavors
IFRA Critical Effect:
Insufficient data
	View the IFRA Standard
Recommendation for (Z)-3-hexen-1-yl heptine carbonate usage levels up to:
	PROHIBITED: Should not be used as a fragrance ingredient.
Recommendation for (Z)-3-hexen-1-yl heptine carbonate flavor usage levels up to:
	not for flavor use.

Safety references

EPI System: View

AIDS Citations:Search

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Toxicology Citations:Search

EPA Substance Registry Services (TSCA):68698-58-8

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :6437654

National Institute of Allergy and Infectious Diseases:Data

[(Z)-hex-3-enyl] oct-2-ynoate

Chemidplus:0068698588