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fruity carboxylate

Fruity carboxylate is an ethyl ester compound with a medium-strength fruity odor commonly applied as a fragrance agent in perfumery.

General Material Description

Fruity carboxylate is a chemical ester classified as an ethyl carboxylate derivative with the molecular formula C13H20O2 and a molecular weight of approximately 208.3 g/mol. It appears as a colorless liquid known for its medium-strength fruity odor characterized by sweet, ripe, rum, candy, and floral notes. Also known by synonyms such as fruitate and ethyl hexahydro-4,7-methanoindane-3alpha-carboxylate, it belongs to a group of cyclic esters appreciated in fragrance chemistry. This compound is sourced typically through synthetic organic processes involving esterification of carboxylic acid intermediates. It is indexed in chemical databases such as PubChem for reference and study.

Occurrence, Applicability & Potential Uses

Fruity carboxylate is primarily employed as a fragrance agent in perfuming products, imparting complex fruit-related aroma profiles reminiscent of apple, apricot, banana, cherry blossom, and tropical fruits. Its sweet and ripe odor characteristics make it valuable in compositions mimicking natural fruit scents or enhancing floral and berry notes. The compound is recognized under standards including IFRA (Global), which recommends usage levels up to 5% in fragrance concentrates to ensure safety and efficacy. Its application spans multiple fruit and flower bouquets where a natural, lasting fragrance impression is desired. Though not authorized for flavor use, its performance as a scent ingredient is widely appreciated in cosmetic and personal care formulations.

Physico-Chemical Properties Summary

Fruity carboxylate exhibits physical and chemical properties that influence its utility in fragrance formulations. It has a moderate molecular weight and a logP around 3.7, indicative of moderate lipophilicity affecting solubility and volatility. The compound’s specific gravity ranges between 1.034 and 1.051 at 20 °C, while its refractive index falls between 1.482 and 1.488 at the same temperature. It boils at approximately 254 to 261 °C under atmospheric pressure, revealing appreciable thermal stability suitable for various processing conditions. Vapor pressure is low (0.011 mmHg at 25 °C), denoting a slow evaporation rate contributing to substantivity. It is soluble in alcohol and sparingly soluble in water (around 34 mg/L at 25 °C), and stable across a wide pH range from 1.5 to 11, facilitating its use in diverse product matrices.

FAQ

What is fruity carboxylate and what are its main properties?
Fruity carboxylate is an ethyl ester compound known scientifically as (3aalpha,4beta,7beta,7aalpha)-octahydro-4,7-methano-3aH-indene-3a-carboxylic acid ethyl ester. It features a medium-strength fruity odor described with sweet, ripe, rum, and floral notes. The molecular formula is C13H20O2, and it is valued for its long-lasting scent substantivity. It is a clear liquid with moderate solubility in alcohol and limited solubility in water.
How is fruity carboxylate used and where is it commonly found?
This compound is primarily used as a fragrance agent in perfuming products to impart fruit and floral aromas such as apple, cherry blossom, apricot, and tropical fruits. It is utilized in compositions to create complex, sweet, and naturalistic scent profiles in cosmetics and personal care items. Fruity carboxylate is synthesized for commercial use and is not commonly found naturally in significant amounts.
What regulations and safety considerations apply to fruity carboxylate?
Fruity carboxylate is regulated under standards including IFRA (Global), which recommends usage restrictions in fragrance concentrates to a maximum of 5% for safe application. Safety data indicate it is classified as an irritant with potential effects on eyes, skin, and respiratory system, requiring protective handling measures. Toxicity studies report oral and dermal LD50 values above 2000 mg/kg in animal models, suggesting low acute toxicity. It is not approved for flavoring uses. Users should consult material safety data and adhere to regulatory recommendations during formulation.

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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
Export Tariff Code:2916.20.0000
ChemSpider:View

General Material Information

Preferred name fruity carboxylate
Trivial Name (3aalpha,4beta,7beta,7aalpha)-octahydro-4,7-methano-3aH-indene-3a-carboxylic acid ethyl ester
Short Description fruitate
Formula C13 H20 O2
CAS Number 80623-07-0
CAS Number 80657-64-3
FDA UNII Search
xLogP3-AA 3.40 (est)
NMR Predictor External link
Synonyms
  • ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate
  • ethyl hexahydro-4,7-methanoindane-3alpha-carboxylate
  • ethyl-3aalpha,4alpha,7alpha,7aalpha-octahydro-4,7-methanoindene-3a-carboxylate
  • ethyl-3aalpha,4beta,7beta,7aalpha-octahydro-4,7-methanoindene-3a-carboxylate
  • fruitate
  • 4,7-methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aa,4β,7β,7aa)-
  • 4,7-methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aalpha,4beta,7beta,7aalpha)-
  • (3aalpha,4alpha, 7alpha,7aalpha)- octahydro-4,7-methano-3ah-indene-3a-carboxylic acid ethyl ester
  • (3aalpha,4beta,7beta,7aalpha)- octahydro-4,7-methano-3aH-indene-3a-carboxylic acid ethyl ester

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 208.30079650879
Specific gravity @ 20 °C
Pounds per Gallon 8.614 to 8.756
Refractive Index 1.482 to 1.488 @ 20 °C
Boiling Point 254 to 261°C @ 760 mm Hg
Vapor Pressure 0.011 mmHg @ 25 °C
Flash Point TCC Value 103.33 °C TCC
logP (o/w) 3.699 est
Solubility
alcohol Yes
water, 34.14 mg/L @ 25 °C (est) Yes
water No
Stability
ph from 1.5 - 11 Unspecified

Organoleptic Properties

Odor Type: Fruity
sweet, fruity, rummy, candy, floral, ripe
Odor strength medium
Substantivity 144 hour(s) at 100.00 %
Luebke, William tgsc, (1991) At 100.00 %. sweet fruity rum candy floral ripe

Safety Information

Safety information

European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
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:
oral-rat LD50 > 5000 mg/kg
Kao Corporation

Dermal Toxicity:
skin-rabbit LD50 > 2000 mg/kg
Kao Corporation

Inhalation Toxicity:
Not determined

Safety in use information

Category:
fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for fruity carboxylate usage levels up to:
5.0000 % in the fragrance concentrate.
Recommendation for fruity carboxylate flavor usage levels up to:
not for flavor use.

Safety references

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :157342
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
(3aalpha,4beta,7beta,7aalpha)-octahydro-4,7-methano-3aH-indene-3a-carboxylic acid ethyl ester
Chemidplus:0080623070
(3aalpha,4alpha,7alpha,7aalpha)-octahydro-4,7-methano-3aH-indene-3a-carboxylic acid ethyl ester
Chemidplus:080657643