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hexyl 2-methyl-3-pentenoate

Chemical Structure

General Material Information

Preferred name hexyl 2-methyl-3-pentenoate
Trivial Name Hexyl 2-methyl-3-pentenoate
Short Description hexyl 2-methylpent-3-enoate
Formula C12 H22 O2
CAS Number 85508-08-3
FEMA Number 3693
ECHA Number 287-432-5
FDA UNII Search
Nikkaji Number J310.588A
xLogP3-AA 4.00 (est)
NMR Predictor External link
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 977101-05-5 ; HEXYL 2-METHYL-3(OR 4)-PENTENOATE
Synonyms
  • hexyl 2-methyl pent-3-en-1-oate
  • hexyl 2-methyl-3-pentenoate (high cis)
  • hexyl 2-methylpent-3-en-1-oate
  • hexyl 2-methylpent-3-enoate
  • hexyl-2-methyl-3-pentenoate
  • 2,3&4-methyl pentenoic acid hexyl ester
  • 3-Pentenoic acid, 2-methyl-, hexyl ester

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

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Literature & References

hexyl 2-methylpent-3-enoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):6366072
Pubchem (sid):135109272
Publications by US Patents
3,931,293 - Processes for producing cis alkyl-2-methyl-3-pentenoates and isomer mixtures containing high proportions of cis alkyl-2-methyl-3-pentenoates

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
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB40158
FooDB:FDB019864
Export Tariff Code:2916.19.6000
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 198.30574035645
Specific gravity @ 25 °C
Pounds per Gallon 7.189 to 7.356
Refractive Index 1.424 to 1.444 @ 20 °C
Boiling Point 247 to 248°C @ 760 mm Hg
Vapor Pressure 0.026 mmHg @ 25 °C
Vapor Density 1
Flash Point TCC Value 101.11 °C TCC
logP (o/w) 4.532 est
Shelf life 60 months (or longer if stored properly.)
Solubility
alcohol Yes
water, 6.351 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Tropical
fruity, tropical, sweet, waxy, spicy, guaiacwood, green, cantaloupe, rindy
Odor strength medium
Substantivity 19 hour(s) at 100.00 %
Luebke, William tgsc, (2009) At 100.00 %. fruity tropical sweet waxy spicy guaiacwood green cantaloupe rind
Flavor Type: Fruity
fruity, tropical, pear, green, melon, rindy, spicy
Luebke, William tgsc, (2009) Fruity tropical pear green melon rindy spicy
A good base for tropicals and a good modifier for melon, grape, apple and pineapple flavors. Fruity

Potential Uses

Applications
Odor purposes Fruit, Melon
Flavoring purposes Tropical

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
None - None found.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
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:
gavage-rat LD50 [sex: M/F] > 5000 mg/kg
(Elleman, 1979)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and 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 hexyl 2-methyl-3-pentenoate usage levels up to:
2.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.024 (μg/capita/day)
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 13
Click here to view publication 13
average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): -0.40000
beverages(alcoholic): -0.40000
breakfast cereal: --
cheese: --
chewing gum: -0.40000
condiments / relishes: --
confectionery froastings: -0.40000
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: -0.40000
granulated sugar: --
gravies: --
hard candy: -0.40000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: -0.40000
soups: --
sugar substitutes: --
sweet sauces: --

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):85508-08-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :6366072
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
hexyl 2-methylpent-3-enoate
Chemidplus:0085508083