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4-heptanone

Chemical Structure

General Material Information

Preferred name 4-heptanone
Trivial Name 4-Heptanone
Short Description propyl ketone
Formula C7 H14 O
CAS Number 123-19-3
FEMA Number 2546
Flavis Number 7.058
ECHA Number 204-608-9
FDA UNII 9BN582JQ61
Nikkaji Number J43.327F
Beilstein Number 1699049
MDL MFCD00009403
COE Number 2034
xLogP3-AA 1.60 (est)
NMR Predictor External link
JECFA Food Flavoring 287 4-heptanone
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 123-19-3 ; 4-HEPTANONE
Synonyms
  • butyrone
  • di-N-propyl ketone
  • di(n-propyl) ketone
  • dipropyl ketone
  • DPK
  • heptan-4-one
  • 4-heptanone
  • 4-heptanone (dipropyl ketone) natural
  • 4-heptanone natural
  • heptanone-4
  • ketone, dipropyl
  • propyl ketone
  • GBL
  • 4-Oxoheptane
  • NSC 8692

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

Google Scholar Start search
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Literature & References

heptan-4-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:123-19-3
Pubchem (cid):31246
Pubchem (sid):134974385
Publications by US Patents
3,952,024 - Furfurylthioacetone
Certain 2,5-dimethyl-3-thiopyrazines

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):HMDB04814
FooDB:FDB008059
Export Tariff Code:2914.10
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
Formulations/Preparations:
grade: technical

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 114.1877822876
Specific gravity @ 25 °C
Pounds per Gallon 6.599 to 6.931
Refractive Index 1.403 to 1.411 @ 20 °C
Boiling Point 144 to 145°C @ 760 mm Hg
Vapor Pressure 5.197 mmHg @ 25 °C
Vapor Density 3.93
Flash Point TCC Value 48.89 °C TCC
logP (o/w) 1.996 est
Solubility
alcohol Yes
water, 3511 mg/L @ 25 °C (est) Yes
water, 3200 mg/L @ 25 °C (exp) Yes
water No

Organoleptic Properties

Odor Type: Fruity
fruity, cheesy, sweet, cognac, pineapple, tutti frutti
General comment At 10.00 % in dipropylene glycol. fruity cheese sweet cognac pineapple
Mosciano, Gerard P&F 23, No. 1, 33, (1998) Diffusive, fruity, cheesy, sweet, tutti-frutti, cognac and pineapple nuances
Flavor Type: Fruity
fruity, cheesy, ketonic
General comment Fruity
Mosciano, Gerard P&F 23, No. 1, 33, (1998) At 4.00 ppm. Fruity, diffusive, cheesy and ketonic

Occurrences

Potential Uses

Applications
Odor purposes Apple, Banana, Coffee, Cognac, Fruit, Papaya, Peanut, Pear, Pineapple, Tobacco
Flavoring purposes Tropical
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 10 - Flammable.
R 20 - Harmful by inhalation.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
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 3049 mg/kg
(Carpenter et al., 1974)

intravenous-mouse LDLo 271 mg/kg
BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
Acta Pharmacologica et Toxicologica. Vol. 37, Pg. 56, 1975.

oral-rat LD50 3730 ul/kg
Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.

Dermal Toxicity:
skin-rabbit LD50 5660 ul/kg
Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.

Inhalation Toxicity:
inhalation-rat LC50 2690 ppm/6H
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: SLEEP LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
"Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4764, 1982.

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 4-heptanone usage levels up to:
1.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.90 (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: -27.00000
beverages(nonalcoholic): -7.80000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -11.00000
fruit ices: -11.00000
gelatins / puddings: 0.600008.00000
granulated sugar: --
gravies: --
hard candy: -19.00000
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: --
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 7, Revision 1 (FGE.07Rev1): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
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

EPI System: View
NIOSH International Chemical Safety Cards:search
NIOSH Pocket Guide:search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):123-19-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :31246
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2710
WGK Germany:2
heptan-4-one
Chemidplus:0000123193
EPA/NOAA CAMEO:hazardous materials
RTECS:123-19-3