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hexyl benzoate

Chemical Structure

General Material Information

Preferred name hexyl benzoate
Trivial Name Hexyl benzoate
Short Description benzoic acid, hexyl ester
Formula C13 H18 O2
CAS Number 6789-88-4
FEMA Number 3691
Flavis Number 9.768
ECHA Number 229-856-5
FDA UNII VR3C36EKJR
Nikkaji Number J36.024D
Beilstein Number 2048117
MDL MFCD00051714
COE Number 645
NMR Predictor External link
JECFA Food Flavoring 854 hexyl benzoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 6789-88-4 ; HEXYL BENZOATE
Synonyms
  • agrumat
  • benzoic acid hexyl ester
  • benzoic acid N-hexyl ester
  • benzoic acid, hexyl ester
  • hexyl 1-benzene carboxylate
  • N- hexyl benzenecarboxylate
  • 1-hexyl benzoate
  • N- hexyl benzoate
  • n-Hexyl benzoate
  • 1-Hexyl benzoate
  • Hexyl alcohol, benzoate

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
FDA Substances Added to Food (formerly EAFUS):View
CHEMBL:View
KEGG (GenomeNet):C14716
HMDB (The Human Metabolome Database):HMDB40431
FooDB:FDB020164
Export Tariff Code:2916.31.5000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 206.28486633301
Acid Value 1 max KOH/g
Vapor Pressure 0.003 mmHg @ 25 °C
Flash Point TCC Value 110 °C TCC
logP (o/w) 4.672 est
Solubility
alcohol Yes
water, 8.921 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Balsamic
fresh, balsamic, sappy, clean, woody
Odor strength medium
Substantivity 192 hour(s) at 100.00 %
Luebke, William tgsc, (1987) At 100.00 %. fresh balsam sappy clean woody
Flavor Type: Green
green, fruity, balsamic, orchid, metallic, cilantro
Luebke, William tgsc, (1987) Sweet green fruity balsamic orchid metallic cilantro
General comment Sweet aromatic, slightly fruity

Occurrences

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:
oral-rat LD50 12300 mg/kg
(Smyth et al., 1951a)

oral-rat LD50 12300 mg/kg
AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.

Dermal Toxicity:
skin-rabbit LD50 21 ml/kg
AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.

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
limits in the finished product for - "leave on the skin contact":
0.5000 % Recommendation.
limits in the finished product for - "wash off the skin contact":
0.5000 % Recommendation.
limits in the finished product for - "no skin contact":
4.0000 % Recommendation.
Recommendation for hexyl benzoate usage levels up to:
5.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 320.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 1.00 (μg/capita/day)
Structure Class: I
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: -10.00000
beverages(nonalcoholic): -7.50000
beverages(alcoholic): -5.00000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -7.50000
fruit ices: --
gelatins / puddings: -7.50000
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: -10.00000
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):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) on a request from the Commission related to Flavouring Group Evaluation 20 (FGE.20): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical group 23
View page or View pdf

Flavouring Group Evaluation 54 (FGE.54)[1] - Consideration of benzyl derivatives evaluated by JECFA (57th meeting) structurally related to benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters evaluated by EFSA in FGE.20 (2005) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 20, Revision 1 (FGE.20Rev1): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters from chemical group 23
View page or View pdf

Flavouring Group Evaluation 54, Revision 1 (FGE.54Rev1): Consideration of benzyl derivatives evaluated by JECFA (57th meeting) structurally related to benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters evaluated by EFSA in FGE.20Rev1 (2009)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 20, Revision 2 (FGE.20Rev2): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 20, Revision 3(FGE.20Rev3): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):6789-88-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :23235
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
hexyl benzoate
Chemidplus:0006789884
EPA/NOAA CAMEO:hazardous materials
RTECS:DH1490000 for cas# 6789-88-4