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heptyl butyrate

Chemical Structure

General Material Information

Preferred name heptyl butyrate
Trivial Name Heptyl butyrate
Short Description butanoic acid, heptyl ester
Formula C11 H22 O2
CAS Number 5870-93-9
FEMA Number 2549
Flavis Number 9.166
ECHA Number 227-526-5
FDA UNII 6YF38H29F1
Nikkaji Number J115.074J
Beilstein Number 1760253
MDL MFCD00048908
COE Number 504
NMR Predictor External link
JECFA Food Flavoring 154 heptyl butyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 5870-93-9 ; HEPTYL BUTYRATE
Synonyms
  • butanoic acid heptyl ester
  • butanoic acid, heptyl ester
  • butyric acid heptyl ester
  • butyric acid, heptyl ester
  • heptyl butanoate
  • N- heptyl butyrate
  • heptyl butyrate (natural)
  • heptyl-butyrate
  • heptyl-N-butyrate
  • heptylbutyrate
  • hetyl butyrate natural

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
HMDB (The Human Metabolome Database):HMDB34460
FooDB:FDB012869
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 186.29473876953
Specific gravity @ 25 °C
Pounds per Gallon 7.156 to 7.189
Refractive Index 1.419 to 1.423 @ 20 °C
Melting Point -58 to -57°C @ 760 mm Hg
Boiling Point 225 to 226°C @ 760 mm Hg
Acid Value 2 max KOH/g
Vapor Pressure 0.09 mmHg @ 25 °C
Flash Point TCC Value 90.56 °C TCC
logP (o/w) 4.352 est
Solubility
alcohol Yes
propylene glycol Yes
water, slightly Yes
water, 10.87 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Fruity
fruity, tropical, chamomile, tea green tea, sweet, floral, clean, honey
Odor strength medium
Substantivity 6 hour(s) at 100.00 %
Luebke, William tgsc, (2009) At 100.00 %. fruity tropical chamomile green tea sweet floral clean
Flavor Type: Green
green, fruity, pear, kiwi, tropical, banana peel
Luebke, William tgsc, (2009) Green fruity pear kiwi tropical banana peel

Occurrences

Potential Uses

Applications
Odor purposes Apricot, Chamomile, Cherry, Green, Plum, Tea green tea
Flavoring purposes Tropical
Cosmetic purposes Perfuming agents

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 5000 mg/kg
(Moreno, 1982)

oral-rat LDLo 5000 mg/kg
Food and Chemical Toxicology. Vol. 26, Pg. 333, 1988.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 26, Pg. 333, 1988.

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 heptyl butyrate usage levels up to:
5.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 6.00 (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: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: -2.40000
beverages(nonalcoholic): -0.66000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.74000
fruit ices: -0.74000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -2.70000
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 2, Revision 1 (FGE.02) : Branched- and straight-chain aliphatic saturated primary alcohols and related esters of primary alcohols and straight-chain carboxylic acids and one straight-chain aldehyde from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):5870-93-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :62592
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
heptyl butanoate
Chemidplus:0005870939
RTECS:EK7876000 for cas# 5870-93-9