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2-heptenoic acid
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 |
|
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): | HMDB31484 |
| FooDB: | FDB008062 |
| Export Tariff Code: | 2916.19.3000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
| BOC Sciences | Matrix Scientific |
| Nagar Haveli Perfumes & Aromatics | Santa Cruz Biotechnology |
| Synerzine | TCI AMERICA |
| Taytonn ASCC |
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
| (data available) |
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 ppm | average maximum ppm | ||
| baked goods: | 1.00000 | 2.00000 | |
| beverages(nonalcoholic): | 1.00000 | 1.50000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 1.00000 | 2.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | 0.50000 | 1.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 0.01000 | 0.10000 | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | 1.00000 | 2.00000 | |
| 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 |