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    General Material Information
  2. 2.
    PhysChem Properties
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    Organoleptic Properties
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3-hepten-2-one

Chemical Structure

General Material Information

Preferred name 3-hepten-2-one
Trivial Name 3-Hepten-2-one
Short Description N-butylidene acetone
Formula C7 H12 O
CAS Number 1119-44-4
FEMA Number 3400
Flavis Number 7.105
ECHA Number 214-278-8
FDA UNII Search
Nikkaji Number J110.419E
MDL MFCD00015564
COE Number 11094
xLogP3-AA 1.70 (est)
NMR Predictor External link
JECFA Food Flavoring 1127 3-hepten-2-one
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 1119-44-4 ; 3-HEPTEN-2-ONE
Synonyms
  • butylidene acetone
  • N- butylidene acetone
  • coconut ketone
  • coconut ketone 10% in EtOH
  • coconut ketone solution
  • hept-3-en-2-one
  • ketone, methyl pentenyl
  • methyl pentenyl ketone

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

Google Scholar Start search
Google Books Start search
Google Patents Start search
Perfumer & Flavorists Start search
EU Patents Start search
PubMeb Start search
NCBI Start search

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
HMDB (The Human Metabolome Database):HMDB31486
FooDB:FDB008064
Export Tariff Code:2914.19.0000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 112.17183685303
Specific gravity @ 25 °C
Pounds per Gallon 6.998 to 7.048
Refractive Index 1.439 to 1.448 @ 20 °C
Acid Value 1 max KOH/g
Vapor Pressure 2.703 mmHg @ 25 °C
Vapor Density 1
Flash Point TCC Value 48.89 °C TCC
logP (o/w) 1.67 est
Solubility
alcohol Yes
water, slightly Yes
water, 3087 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Green
green, grassy, caraway, sweet, fruity, ketonic, cheesy, woody
Odor strength high , recommend smelling in a 10.00 % solution or less
Substantivity > 1 hour(s) at 100.00 %
General comment At 10.00 % in dipropylene glycol. green grassy caraway
Mosciano, Gerard P&F 18, No. 1, 43, (1993) Sweet, fruity, ketonic, cheesy, with a green woody nuance
Flavor Type: Creamy
creamy, coconut, cheesy
Mosciano, Gerard P&F 18, No. 1, 43, (1993) At 10.00 ppm. Creamy, coconut, cheesy
For use in caraway, passion fruit and pineapple flavors. Creamy

Occurrences

Potential Uses

Applications
Odor purposes Caraway seed, Coconut, Cream, Green, Melon, Passion fruit, Pineapple
Flavoring purposes Caraway seed, Cheese
Other purposes Grass

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24 - Avoid contact with skin.
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.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
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 3-hepten-2-one usage levels up to:
0.5000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.16 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.07 (μg/capita/day)
Structure Class: II
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: 7
Click here to view publication 7
average usual ppmaverage maximum ppm
baked goods: -2.00000
beverages(nonalcoholic): -1.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -1.00000
fruit ices: -1.00000
gelatins / puddings: -2.00000
granulated sugar: --
gravies: --
hard candy: -2.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: -0.70000
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):

Scientific Opinion on Flavouring Group Evaluation 204 (FGE.204): Consideration of genotoxicity data on representatives for 18 mono-unsaturated, aliphatic, a,ß-unsaturated ketones and precursors from chemical subgroup 1.2.1 of FGE.19 by EFSA
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 204 Revision 1 (FGE.204Rev1): consideration of genotoxicity data on representatives for 17 monounsaturated, aliphatic, a,ß-unsaturated ketones and precursors from chemical subgroup 1.2.1 of FGE.19
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):1119-44-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :5364578
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1224
WGK Germany:3
hept-3-en-2-one
Chemidplus:0001119444