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hexyl 2-methyl butyrate

Chemical Structure

General Material Information

Preferred name hexyl 2-methyl butyrate
Trivial Name Hexyl 2-methylbutanoate
Short Description hexyl 2-methylbutyrate
Formula C11 H22 O2
CAS Number 10032-15-2
Deleted CAS Number 144810-17-3
FEMA Number 3499
ECHA Number 233-106-2
FDA UNII UI17LL5Q4P
Nikkaji Number J77.603C
Beilstein Number 1856407
MDL MFCD00048880
COE Number 4132
xLogP3-AA 3.80 (est)
NMR Predictor External link
JECFA Food Flavoring 208 hexyl 2-methylbutanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 10032-15-2 ; HEXYL 2-METHYLBUTYRATE
Synonyms
  • apple butyrate
  • butanoic acid, 2-methyl-, hexyl ester
  • butyrate hexyl-2-methyl
  • butyric acid, 2-methyl-, hexyl ester
  • hexyl 2 methyl butyrate
  • hexyl 2-methyl butanoate
  • hexyl 2-methylbutanoate
  • hexyl 2-methylbutanoate natural
  • hexyl 2-methylbutyrate
  • hexyl 2-methylbutyrate pure
  • nat. hexyl isovalerate
  • hexyl-2-methyl butyrate
  • hexyl-2-methyl butyrate natural
  • hexyl-2-methylbutyrate
  • hexyl-2-methylbutyrate FCC
  • hexyl-2-methylbutyrate natural
  • 2-methyl butanoic acid hexyl ester
  • 2-methyl butanoic acid N-hexyl ester
  • 2-methyl butyric acid hexyl ester
  • 2-methylbutanoic acid, n-hexyl ester
  • n-Hexyl 2-methylbutyrate
  • 1-Hexanol 2-methylbutyrate
  • 2-Methylbutyric acid hexyl ester

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

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Literature & References

hexyl 2-methylbutanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:10032-15-2
Pubchem (cid):24838
Pubchem (sid):134990484
Flavornet:10032-15-2
Pherobase:View
Publications by Info
Volatile Flavor Components in Bogyojosaeng and Suhong Cultivars of Strawberry (Fragaria ananassa Duch.)
Publications by PubMed
Investigation of dietary important components in selected red fleshed apples by GC-MS and LC-MS.
Identification of potent odourants in wine and brewed coffee using gas chromatography-olfactometry and comprehensive two-dimensional gas chromatography.
Anti-inflammatory and analgesic properties of Heracleum persicum essential oil and hydroalcoholic extract in animal models.
Characterization of volatile substances in apples from Rosaceae family by headspace solid-phase microextraction followed by GC-qMS.
Female-induced increase of host-plant volatiles enhance specific attraction of aphid male Dysaphis plantaginea (Homoptera: Aphididae) to the sex pheromone.
Determination of volatile compounds in cider spirits by gas chromatography with direct injection.
Pathway analysis of branched-chain ester biosynthesis in apple using deuterium labeling and enantioselective gas chromatography-mass spectrometry.
Aroma extract dilution analysis of cv. Meeker (Rubus idaeus L.) red raspberries from Oregon and Washington.
Investigation of volatiles in Charentais cantaloupe melons (Cucumis melo Var. cantalupensis). Characterization of aroma constituents in some cultivars.
Effect of superficial scald suppression by diphenylamine application on volatile evolution by stored Cortland apple fruit.
Herbivore-induced volatile emissions from cotton (Gossypium hirsutum L.) seedlings.

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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB39215
FooDB:FDB018747
Export Tariff Code:2915.60.0000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 186.29473876953
Specific gravity @ 25 °C
Pounds per Gallon 7.106 to 7.148
Refractive Index 1.416 to 1.421 @ 20 °C
Boiling Point 203 to 204°C @ 760 mm Hg
Acid Value 2 max KOH/g
Vapor Pressure 0.158 mmHg @ 25 °C
Vapor Density 6.4
Flash Point TCC Value 83.89 °C TCC
logP (o/w) 4.196 est
Shelf life 24 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
alcohol Yes
dipropylene glycol Yes
fixed oils Yes
water, very slightly Yes
water, 12.56 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Green
green, waxy, fruity, apple, spicy, tropical, banana, woody
Odor strength medium
Substantivity 12 hour(s) at 100.00 %
Luebke, William tgsc, (1999) At 100.00 %. green waxy fruity apple spicy tropical
Mosciano, Gerard P&F 22, No. 2, 69, (1997) Green, waxy, fruity, apple, banana and woody with a tropical, spicy nuance
Flavor Type: Green
green, waxy, fruity, apple, banana, fresh, fleshy
Mosciano, Gerard P&F 22, No. 2, 69, (1997) At 20.00 ppm. Green, waxy, unripe fruity, apple and banana with a fresh, fleshy nuance
Can be used in apple, pear, banana, tropical, strawberry, raspberry and blueberry flavors for a fresh, long-lasting fruitiness. Green waxy
General comment Green strawberry also used in reconstituted essential oils and in berries

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi N - Irritant, Dangerous for the environment.
R 36/38 - Irritating to skin and eyes.
R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
Flammable liquids (Category 4), H227
Acute aquatic toxicity (Category 2), H401
Chronic aquatic toxicity (Category 2), H411
GHS Label elements, including precautionary statements
Pictogramenvironment.jpg
Signal word Warning
Hazard statement(s)
H227 - Combustible liquid
H401 - Toxic to aquatic life
H411 - Toxic to aquatic life with long lasting effects
Precautionary statement(s)
P210 - Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P273 - Avoid release to the environment.
P280 - Wear protective gloves/protective clothing/eye protection/face protection.
P370 + P378 - In case of fire: Use dry sand, dry chemical or alcohol-resistant foam for extinction.
P391 - Collect spillage. Hazardous to the aquatic environment
P403 + P235 - Store in a well-ventilated place. Keep cool.
P501 - Dispose of contents/ container to an approved waste disposal plant.
Human Experience:
10 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
(Moreno,1977b)

oral-rat LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 721, 1982.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 721, 1982.

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 butyrate usage levels up to:
10.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 4.10 (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: 10
Click here to view publication 10
average usual ppmaverage maximum ppm
baked goods: -51.60000
beverages(nonalcoholic): -18.70000
beverages(alcoholic): -7.00000
breakfast cereal: --
cheese: --
chewing gum: -0.34000
condiments / relishes: --
confectionery froastings: -36.70000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -21.80000
fruit ices: -21.80000
gelatins / puddings: -31.30000
granulated sugar: --
gravies: --
hard candy: --
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: --
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...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 1, Revision 1 (FGE.01Rev 1): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 01 Rev2 (FGE.01 Rev2): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2
View page or View pdf

Scientific Opinion on the safety and efficacy of straight-chain primary aliphatic alcohols/aldehydes/acids, acetals and esters with esters containing saturated alcohols and acetals containing saturated aldehydes (chemical group 1) when used as flavourings for all animal species
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):10032-15-2
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :24838
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3077
WGK Germany:2
hexyl 2-methylbutanoate
Chemidplus:0010032152
RTECS:ET5675000 for cas# 10032-15-2