2-heptyl butyrate
(+/-)heptan-2-yl butyrate
 
Notes:
Used as a food additive [EAFUS]
  • Alfrebro
    • Alfrebro LLC
      Let's get reacquainted
      Building great taste with aroma chemicals, extracts, and distillates
      The Alfrebro brand was established in the early 1900s by Alex Fries & Brothers, a Cincinnati Flavor Company. In 1980, the brand was re-launched as an aroma chemical manufacturer. Since its inception, Alfrebro’s primary focus has been to provide quality natural and high value synthetic chemicals.
      Email: Sarah Forbis
      Email: Sales
      Voice: 513-539-3021
      Fax: 513-539-7372
      US Voice: 513-539-7373
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      Product(s):
      2-HEPTYL BUTYRATE NATURAL
       
  • Apiscent Labs
    • Apiscent Labs, LLC
      Delivery of Quality
      Custom manufacturer and international supplier of fine ingredients.
      We believe inspired chemistry enriches lives. That's why our team is guided by a mission to provide fine ingredients to the worldwide pharmaceutical, flavor and fragrance markets with a primary focus on the manufacturing of value-added, research-based molecules. We're innovative problem solvers committed to excellence at every phase. Our work builds the foundation for our clients' continued success.
      Email: Info
      Email: Carl Sheeley
      Email: Customer Service
      Voice: +1 (414) 744 3993
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      News
      Product(s):
      HEPTAN 2-YL BUTYRATE
       
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heptan-2-yl butanoate (Click)
CAS Number: 39026-94-3Picture of molecule
FDA UNII: BFT3C3F90P
Nikkaji Web: J126.464H
XlogP3-AA: 3.70 (est)
Molecular Weight: 186.29474000
Formula: C11 H22 O2
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: Racemate (EFFA, 2010a).
Category: flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
IBM Patents: Obtain
Pubchem Patents: Search
JECFA Food Flavoring: 1144  (+/-)heptan-2-yl butyrate
Flavis Number: 09.923 (Old)
DG SANTE Food Flavourings: 09.923  hept-2-yl butyrate
FEMA Number: 3981  (+/-)heptan-2-yl butyrate
FDA Mainterm: 2-HEPTYL BUTYRATE
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 98.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.85500 to 0.86000 @  25.00 °C.
Pounds per Gallon - (est).: 7.114 to  7.156
Refractive Index: 1.41300 to 1.41700 @  20.00 °C.
Boiling Point: 210.00 °C. @ 760.00 mm Hg
Acid Value: 2.00 max. KOH/g
Vapor Pressure: 0.158000 mm/Hg @ 25.00 °C. (est)
Flash Point: 181.00 °F. TCC ( 82.78 °C. )
logP (o/w): 4.196 (est)
Soluble in:
 alcohol
 water, 12.56 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
Odor Type: fruity
Odor Strength: medium
 fruity  green  vegetable  cheesy  walnut  
Odor Description:
at 100.00 %. 
fruity green vegetable cheesy walnut
  
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Cosmetic Information:
None found
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Suppliers:
Alfrebro
2-HEPTYL BUTYRATE NATURAL
Odor: Fruity, Green, Vegetable
Apiscent Labs
HEPTAN 2-YL BUTYRATE
Odor: Fruity, fresh, walnut-like with a cheesy topnote
Axsyn
For experimental / research use only.
Butanoic acid, 1-methylhexyl ester
BOC Sciences
For experimental / research use only.
Heptan-2-yl-butyrate
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Safety Information:
 
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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for 2-heptyl butyrate usage levels up to:
  5.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 3.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 3.00 (μg/capita/day)
Threshold of Concern:1800 (μg/person/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: 20
Click here to view publication 20
 average usual ppmaverage maximum ppm
baked goods: 5.0000010.00000
beverages(nonalcoholic): 2.000004.00000
beverages(alcoholic): 2.000004.00000
breakfast cereal: --
cheese: --
chewing gum: 20.0000040.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 3.000006.00000
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 4.000008.00000
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: 3.000006.00000
soups: --
sugar substitutes: --
sweet sauces: --
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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) related to Flavouring Group Evaluation 7 (FGE.07): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf
Flavouring Group Evaluation 63 (FGE.63): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th meeting) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07 (2005) (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf
Flavouring Group Evaluation 7, Revision 2 (FGE.07Rev2) : Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 63, Revision 1 (FGE.63Rev1): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th and 69th meetings) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07Rev4 (2012)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 63, Revision 2 (FGE.63Rev2): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th and 69th meetings) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07Rev4
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 63, Revision 3 (FGE.63Rev3): aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th and 69th meetings) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07Rev4
View page or View pdf
EPI System: View
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 529496
National Institute of Allergy and Infectious Diseases: Data
 heptan-2-yl butanoate
Chemidplus: 0039026943
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References:
Leffingwell: chirality
 heptan-2-yl butanoate
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 529496
Pubchem (sid): 135359439
Pherobase: View
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS): View
HMDB (The Human Metabolome Database): HMDB32310
FooDB: FDB009556
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Read: Under the conditions of intended use - New developments in the FEMA GRAS program and the safety assessment of flavor ingredients
Read: A GRAS assessment program for flavor ingredients
Read: Sensory testing for flavorings with modifying properties. Food Technology
Read: Criteria for the safety evaluation of flavoring substances
Read: A procedure for the safety evaluation of natural flavor complexes used as ingredients in food: essential oils
Read: FEMA Expert Panel: 30 Years of safety evaluation for the flavor industry
Read: Consumption ratio and food predominance of flavoring materials
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Potential Blenders and core components note
 
For Odor
floral
 cardamom absoluteFL/FR
isoeugenyl ethyl acetalFR
 heliotropyl diethyl acetalFR
(Z)-jasmoneFL/FR
 rose oil (rosa damascena) bulgariaFL/FR
 tuberose absolute (from concrete)FL/FR
 tuberose absolute (from pommade)FL/FR
 ylang ylang flower absoluteFL/FR
fruity
 cinnamyl isobutyrateFL/FR
herbal
 clary sage absoluteFL/FR
american elder flower absoluteFR
spicy
 amyl isoeugenolFR
homoanisaldehydeFL/FR
 cananga leaf oilFR
(E)-cinnamyl acetateFL/FR
 cinnamyl acetateFL/FR
isocyclogeraniol (IFF)FR
isoeugenyl acetateFL/FR
(E)-para-methoxycinnamaldehydeFL/FR
woody
 rhubarb oxiraneFR
 
For Flavor
 
No flavor group found for these
homoanisaldehydeFL/FR
(E)-cinnamyl acetateFL/FR
O-ethyl S-(2-furyl methyl) thiocarbonateFL
(E)-para-methoxycinnamaldehydeFL/FR
(±)-3-((2-methyl-3-furyl)thio)-2-butanoneFL
floral
 cardamom absoluteFL/FR
 rose oil (rosa damascena) bulgariaFL/FR
 tuberose absolute (from concrete)FL/FR
 tuberose absolute (from pommade)FL/FR
 ylang ylang flower absoluteFL/FR
fruity
 cinnamyl isobutyrateFL/FR
green
 clary sage absoluteFL/FR
(E,E)-2,4-hexadienalFL
spicy
 cinnamyl acetateFL/FR
isoeugenyl acetateFL/FR
4-methyl biphenylFL
woody
(Z)-jasmoneFL/FR
 
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Potential Uses:
 floralFR
 spiceFR
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Occurrence (nature, food, other): note
 banana fruit
Search  Picture
 beer
Search  Picture
 cheese bleu cheese
Search  Picture
 guava fruit
Search Trop  Picture
 passion fruit
Search Trop  Picture
 pineapple fruit
Search  Picture
 strawberry wild strawberry fruit
Search Trop  Picture
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Synonyms:
 butanoic acid 1-methyl hexyl ester
 butanoic acid methylhexyl ester
 butanoic acid, 1-methylhexyl ester
 hept-2-yl butyrate
 heptan-2-yl butanoate
 heptan-2-yl butyrate
(+/-)heptan-2-yl butyrate
(±)-heptan-2-yl butyrate
(±)-2-heptanyl butyrate
1-methyl hexyl butyrate
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Articles:
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