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3-heptyl acetate
(+/-)heptan-3-yl acetate

Sponsors

Name:heptan-3-yl acetate
CAS Number: 5921-83-5Picture of molecule3D/inchi
FDA UNII:79AS95G5J0
Nikkaji Web:J261.061B
MDL:MFCD28404775
XlogP3-AA:2.90 (est)
Molecular Weight:158.24086000
Formula:C9 H18 O2
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Racemate. Register name to be changed to 3-Heptyl acetate.
Category:flavoring 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
Pubchem Patents:Search
JECFA Food Flavoring:1143 (+/-)heptan-3-yl acetate
FLAVIS Number:09.924 (Old)
DG SANTE Food Flavourings:09.924 3-heptyl acetate
FEMA Number:3980 (+/-)heptan-3-yl acetate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 3-HEPTYL ACETATE
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.85800 to 0.86700 @ 25.00 °C.
Pounds per Gallon - (est).: 7.139 to 7.214
Refractive Index:1.40600 to 1.41400 @ 20.00 °C.
Boiling Point: 185.00 °C. @ 760.00 mm Hg
Acid Value: 2.00 max. KOH/g
Vapor Pressure:1.090000 mm/Hg @ 25.00 °C. (est)
Flash Point: 138.00 °F. TCC ( 58.89 °C. )
logP (o/w): 3.181 (est)
Soluble in:
 alcohol
 water, 117.8 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: floral
Odor Strength:medium
sweet floral rose pear
Odor Description:at 100.00 %. sweet floral rose pear
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Alfrebro
3-HEPTYL ACETATE NATURAL
Odor: Rose, Pear, Sweet, Floral
Parchem
3-heptyl acetate
Penta International
3-HEPTANOL ACETATE, Kosher
Sigma-Aldrich
3-Heptyl Acetate natural (US), ≥96%, FG
Certified Food Grade Products
 
Safety Information:
Preferred SDS: View
 
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
 
Safety in Use Information:
Category: flavoring agents
Recommendation for 3-heptyl acetate usage levels up to:
 not for fragrance use.
 
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
 average usual ppmaverage maximum ppm
baked goods: 8.0000016.00000
beverages(nonalcoholic): 5.0000010.00000
beverages(alcoholic): 5.0000010.00000
breakfast cereal: --
cheese: --
chewing gum: 25.0000050.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 6.0000012.00000
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 7.0000014.00000
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: 3.000006.00000
soft candy: 7.0000014.00000
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) 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 :537615
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
heptan-3-yl acetate
Chemidplus:0005921835
 
References:
Leffingwell:Chirality or Article
 heptan-3-yl acetate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):537615
Pubchem (sid):135336794
 
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):HMDB32309
FooDB:FDB009555
ChemSpider:View
 
Potential Blenders and core components note
For Odor
aldehydic
nonanal diethyl acetal
FL/FR
chocolate
iso
amyl phenyl acetate
FL/FR
floral
iso
amyl undecylenate
FL/FR
benzyl alcohol
FL/FR
laevo-
citronellol
FL/FR
citronellyl anthranilate
FL/FR
(Z)-alpha-
damascone
FL/FR
farnesyl acetate
FL/FR
geranium oil egypt
FL/FR
geranium oil terpeneless
FL/FR
geranium petiole oil india
FL/FR
geranium rose oil
FL/FR
geranyl acetate
FL/FR
(E)-
geranyl linalool
FL/FR
hexyl 2-furoate
FL/FR
2-
methyl octanal
FL/FR
neryl acetate
FL/FR
neryl isovalerate
FL/FR
nonanol
FL/FR
octyl isovalerate
FL/FR
phenethyl alcohol
FL/FR
phenethyl anthranilate
FL/FR
phenethyl heptanoate
FL/FR
phenethyl lactate
FL/FR
phenethyl salicylate
FL/FR
rhodinol substitues
FL/FR
rhodinyl acetate substitutes
FL/FR
rose absolute (rosa centifolia)
FL/FR
rose absolute (rosa centifolia) morocco
FL/FR
rose absolute (rosa damascena) bulgaria
FL/FR
rose absolute (rosa damascena) turkey
FL/FR
rose butanoate
FL/FR
rose oil (rosa centifolia) egypt
FL/FR
rose oil (rosa damascena) bulgaria
FL/FR
rose oil (rosa damascena) iran
FL/FR
rose oil (rosa damascena) turkey
FL/FR
(E)-2-
undecen-1-ol
FL/FR
2-
undecen-1-ol
FL/FR
fruity
(E)-alpha-
damascone
FL/FR
green
iso
decanal
FL/FR
phenyl acetaldehyde dimethyl acetal
FL/FR
herbal
laevo-
menthyl propionate
FL/FR
rose oil (rosa centifolia) morocco
FL/FR
powdery
para-
anisyl alcohol
FL/FR
For Flavor
No flavor group found for these
iso
amyl undecylenate
FL/FR
(Z)-alpha-
damascone
FL/FR
iso
decanal
FL/FR
(E)-
geranyl linalool
FL/FR
laevo-
menthyl propionate
FL/FR
2-
methyl octanal
FL/FR
nonanal diethyl acetal
FL/FR
octyl isovalerate
FL/FR
phenethyl heptanoate
FL/FR
phenethyl lactate
FL/FR
rhodinyl acetate substitutes
FL/FR
rose absolute (rosa damascena) bulgaria
FL/FR
rose absolute (rosa damascena) turkey
FL/FR
(E)-2-
undecen-1-ol
FL/FR
2-
undecen-1-ol
FL/FR
berry
berry
rhodinol substitues
FL/FR
floral
iso
amyl phenyl acetate
FL/FR
laevo-
citronellol
FL/FR
farnesyl acetate
FL/FR
geranium oil egypt
FL/FR
geranium oil terpeneless
FL/FR
geranium petiole oil india
FL/FR
geranium rose oil
FL/FR
neryl acetate
FL/FR
phenethyl alcohol
FL/FR
phenethyl anthranilate
FL/FR
rose absolute (rosa centifolia)
FL/FR
rose absolute (rosa centifolia) morocco
FL/FR
rose oil (rosa centifolia) egypt
FL/FR
rose oil (rosa damascena) bulgaria
FL/FR
rose oil (rosa damascena) iran
FL/FR
rose oil (rosa damascena) turkey
FL/FR
fruity
para-
anisyl alcohol
FL/FR
benzyl alcohol
FL/FR
citronellyl anthranilate
FL/FR
(E)-alpha-
damascone
FL/FR
neryl isovalerate
FL/FR
rose butanoate
FL/FR
green
geranyl acetate
FL/FR
hexyl 2-furoate
FL/FR
phenyl acetaldehyde dimethyl acetal
FL/FR
herbal
rose oil (rosa centifolia) morocco
FL/FR
medicinal,
phenethyl salicylate
FL/FR
waxy
nonanol
FL/FR
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 acetic acid 3-heptanyl ester
 acetic acid, 3-heptanyl ester
1-ethyl pentyl acetate
1-ethylpentyl acetate
 heptan-3-yl acetate
(+/-)heptan-3-yl acetate
(±)-heptan-3-yl acetate
3-heptanol acetate
3-heptanol, acetate
(±)-3-heptanyl acetate
 

Articles:

 None found yet.
 
Notes:
Used as a food additive [EAFUS]
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