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hexyl isobutyrate

Chemical Structure

General Material Information

Preferred name hexyl isobutyrate
Trivial Name Hexyl isobutyrate
Short Description isobutyric acid, hexyl ester
Formula C10 H20 O2
CAS Number 2349-07-7
FEMA Number 3172
Flavis Number 9.478
ECHA Number 219-075-8
FDA UNII 5FC79GHU69
Nikkaji Number J68.766I
Beilstein Number 2075011
MDL MFCD00027297
COE Number 646
NMR Predictor External link
JECFA Food Flavoring 189 hexyl isobutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 2349-07-7 ; HEXYL ISOBUTYRATE
Synonyms
  • iso butyric acid hexyl ester
  • iso butyric acid, hexyl ester
  • hexyl 2-methyl propanoate
  • hexyl 2-methyl propionate
  • hexyl 2-methylpropanoate
  • hexyl 2-methylpropionate
  • hexyl iso butyrate
  • hexyl isobutanoate
  • N- hexyl isobutanoate
  • 1-hexyl isobutyrate
  • N- hexyl isobutyrate
  • nat. hexyl isobutyrate
  • hexyl isobutyrate natural
  • hexyl-iso-butyrate
  • hexyle isobutyrate
  • hexylisobutyrate
  • 2-methyl propanoic acid hexyl ester
  • 2-methylpropanoic acid hexyl ester
  • propanoic acid, 2-methyl-, hexyl ester
  • Isobutyric acid, hexyl ester
  • n-Hexyl isobutyrate
  • 1-Hexyl isobutyrate
  • n-Hexyl iso-butyrate
  • NSC 46108

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

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Literature & References

hexyl 2-methylpropanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:2349-07-7
Pubchem (cid):16872
Pubchem (sid):134983349
Pherobase:View
Publications by PubMed
Anti-inflammatory and analgesic properties of Heracleum persicum essential oil and hydroalcoholic extract in animal models.

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):HMDB37849
FooDB:FDB017000
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 No
Molecular weight 172.26780700684
Boiling Point 198 to 199°C @ 760 mm Hg
Vapor Pressure 0.413 mmHg @ 25 °C
Vapor Density 5.9
Flash Point TCC Value 73.33 °C TCC
logP (o/w) 3.686 est
Solubility
alcohol Yes
propylene glycol Yes
water, very slightly Yes
water, 38.59 mg/L @ 25 °C (est) Yes
water No
Stability
alcoholic Good
powder detergent Good
soap Good
toiletry Good
ph = 2 poor Unspecified
antiperspirant spray Moderate
ph = 10 Moderate

Organoleptic Properties

Odor Type: Green
fruity, green, apple, pear, tart, grape, berry ripe berry, winey, peach, sweet, ripe, berry
Odor strength medium
Substantivity > 2 hour(s) at 100.00 %
Luebke, William tgsc, (2017) At 100.00 %. green fruity apple pear tart grape ripe berry winey peach
Mosciano, Gerard P&F 20, No. 3, 63, (1995) Sweet, green, fruity, apple- and pear-like with ripe peach and berry nuances
Flavor Type: Green
green, fruity, apple, fruit ripe fruit, pear, banana, winey, grassy, sweet, melon
Luebke, William tgsc, (2017) Green fruity apple ripe fruit pear banana winey grassy
Mosciano, Gerard P&F 20, No. 3, 63, (1995) At 10.00 ppm. Green, sweet, fruity, apple- and pear-like with banana and melon nuances
General comment Fresh, green fruity, slightly fatty; apple- and pear-like with banana and melon nuances

Occurrences

Potential Uses

Applications
Odor purposes Apple, Banana, Grape, Hop, Melon, Pear, Sherry, Wine
Flavoring purposes Brandy apple brandy, Tropical
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
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.
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.
Human Experience:
4 % 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. 719, 1982.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 719, 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 isobutyrate usage levels up to:
4.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 2.60 (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: 4
Click here to view publication 4
average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): -20.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -20.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -20.00000
fruit ices: -20.00000
gelatins / puddings: -20.00000
granulated sugar: --
gravies: --
hard candy: -20.00000
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):2349-07-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :16872
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
hexyl 2-methylpropanoate
Chemidplus:0002349077
RTECS:NQ4695000 for cas# 2349-07-7