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2-heptenoic acid

Chemical Structure

General Material Information

Preferred name 2-heptenoic acid
Trivial Name 2-Heptenoic acid
Short Description (1-hexenyl)carboxylic acid
Formula C7 H12 O2
CAS Number 18999-28-5
FEMA Number 3920
Flavis Number 8.083
ECHA Number 242-738-8
FDA UNII KZ9306E71N
MDL MFCD00014019
xLogP3-AA 2.10 (est)
NMR Predictor External link
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 18999-28-5 ; (E)-2-HEPTENOIC ACID
Synonyms
  • hept-2-enoic acid
  • (1-hexenyl)carboxylic acid
  • 3-Butylacrylic acid

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

Google Scholar Start search
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Perfumer & Flavorists Start search
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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
HMDB (The Human Metabolome Database):HMDB31484
FooDB:FDB008062
Export Tariff Code:2916.19.3000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 128.1710357666
Specific gravity @ 20 °C
Pounds per Gallon 7.914 to 7.947
Specific gravity @ 25 °C
Pounds per Gallon 8.055 to 8.138
Refractive Index 1.447 to 1.457 @ 20 °C
Boiling Point 226 to 228°C @ 760 mm Hg
Vapor Pressure 0.029 mmHg @ 25 °C
Vapor Density 4.4
Flash Point TCC Value 100 °C TCC
logP (o/w) 2.186 est
Solubility
alcohol Yes
water Yes
water, 2389 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Green
green, grassy, fruity, ethereal
General comment At 1.00 % in propylene glycol. green grassy fruity ethereal

Occurrences

Potential Uses

Applications
Odor purposes Fruit
Flavoring purposes Green, Herbal, Wine
Other purposes Grass

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
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 36/37/39 - Wear suitable clothing, 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:
intraperitoneal-mouse LD50 1600 mg/kg
Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.

Dermal Toxicity:
subcutaneous-mouse LD50 1600 mg/kg
Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.

Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for 2-heptenoic acid usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 6.10 (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: 19
Click here to view publication 19
average usual ppmaverage maximum ppm
baked goods: 1.000002.00000
beverages(nonalcoholic): 1.000001.50000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 1.000002.00000
fruit ices: --
gelatins / puddings: 0.500001.00000
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 0.010000.10000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: 1.000002.00000
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):

Scientific Opinion on Flavouring Group Evaluation 71: Consideration of aliphatic, linear, alpha,beta-unsaturated carboxylic acids and related esters
View page or View pdf

Flavouring Group Evaluation 72 (FGE.72): Consideration of aliphatic, branched-chain saturated and unsaturated alcohols, aldehydes, acids, and related esters evaluated by the JECFA (61st meeting) structurally related to branched- and straight-chain unsaturated carboxylic acids. Esters of these and straight-chain aliphatic saturated alcohols evaluated by EFSA in FGE.05Rev2 (2010)
View page or View pdf

Flavouring Group Evaluation 5, Revision 2 (FGE.05Rev2): Branched- and straight-chain unsaturated carboxylic acids and esters of these with aliphatic saturated alcohols from chemical groups 1, 2, 3 and 5
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 5, Revision 3 (FGE.05Rev3): Branched- and straight-chain unsaturated aldehydes, dienals, unsaturated and saturated carboxylic acids and related esters with saturated and unsaturated aliphatic alcohols and a phenylacetic acid related ester from chemical groups 1, 2, 3, 5 and 15
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :29373
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
hept-2-enoic acid
Chemidplus:0018999285
RTECS:MJ9650000 for cas# 18999-28-5