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hexanoic acid
General Material Information
| Preferred name | hexanoic acid |
| Trivial Name | Hexanoic acid |
| Short Description | caproic acid |
| Formula | C6 H12 O2 |
| CAS Number | 142-62-1 |
| Deleted CAS Number | 53896-26-7 |
| FEMA Number | 2559 |
| Flavis Number | 8.009 |
| ECHA Number | 205-550-7 |
| FDA UNII | 1F8SN134MX |
| Nikkaji Number | J2.546A |
| Beilstein Number | 0773837 |
| MDL | MFCD00004421 |
| COE Number | 9 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 93 hexanoic acid |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 142-62-1 ; HEXANOIC 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 |
Literature & References
| hexanoic acid | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 142-62-1 |
| Pubchem (cid): | 8892 |
| Pubchem (sid): | 134973401 |
| Flavornet: | 142-62-1 |
| Pherobase: | View |
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 |
| FDA Indirect Additives used in Food Contact Substances: | View |
| CHEBI: | View |
| CHEMBL: | View |
| Golm Metabolome Database: | Search |
| Metabolomics Database: | Search |
| KEGG (GenomeNet): | C01585 |
| HMDB (The Human Metabolome Database): | HMDB00535 |
| FooDB: | FDB013897 |
| Export Tariff Code: | 2915.90.1800 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| Formulations/Preparations: hexacid 698 is a trade name. | |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 116.16004180908 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.68 to 7.714 |
| Refractive Index | 1.415 to 1.418 @ 20 °C |
| Melting Point | -4 to -3°C @ 760 mm Hg |
| Boiling Point | 202 to 203°C @ 760 mm Hg |
| Boiling Point | 130 to 131°C @ 50 mm Hg |
| Vapor Pressure | 0.158 mmHg @ 25 °C |
| Vapor Density | 4 |
| Flash Point TCC Value | 104.44 °C TCC |
| logP (o/w) | 1.92 |
| Shelf life | 36 months (or longer if stored properly.) |
| Storage notes | Store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Solubility | |
| alcohol | Yes |
| fixed oils | Yes |
| water, 1.03E+04 mg/L @ 25 °C (exp) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fatty | |
| sour, fatty, sweaty, cheesy | |
| Odor strength | medium , recommend smelling in a 10.00 % solution or less |
| Substantivity | > 336 hour(s) at 100.00 % |
| Luebke, William tgsc, (1987) | At 10.00 % in propylene glycol. sour fatty sweat cheese |
| Flavor Type: Cheesy | |
| cheesy, fruity, phenolic, fatty, goaty | |
| Luebke, William tgsc, (1987) | Cheesy fruity phenolic fatty goaty |
| Cheese and other dairy type flavors, ripe fruit especially apple and strawberry. | Sharp, acidic, cheesy, fruity notes |
| Useful in: brown nuts, brown cocoa, brown coffee, brown others, dairy, savory vegetable, savory meat, fruity citrus, fruity red, fruity yellow, fruity tropical, fruity others, sweet others, alcoholics. | Cheesy, fruity, phenolic, fatty |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Butter , Coconut , Copaiba balsam , Currant , Fruit , Lavender , Raspberry , Saffron , Strawberry |
| Flavoring purposes | Brandy , Copaiba balsam , Dairy |
| Cosmetic purposes | Cleansing agents , Fragrance , Perfuming agents , Surfactants , Surfactant - emulsifying |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| C - Corrosive. | |
| R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R 34 - Causes burns. S 02 - Keep out of the reach of children. S 20/21 - When using do not eat, drink or smoke. 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 28 - After contact with skin, wash immediately with plenty of water. 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: | |
| gavage-rat LD50 2050 ul/kg Union Carbide Data Sheet. Vol. 11/2/1971 oral-rat LD50 6440 mg/kg Union Carbide Data Sheet. Vol. 11/2/1971 oral-mouse LD50 5000 mg/kg "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 32, 1982. intravenous-mouse LD50 1725 mg/kg BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION Acta Pharmacologica et Toxicologica. Vol. 18, Pg. 141, 1961. intraperitoneal-mouse LD50 3180 mg/kg Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 630 ul/kg AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954. skin-guinea pig LD50 5 ml/kg Journal of Industrial Hygiene and Toxicology. Vol. 26, Pg. 269, 1944. subcutaneous-mouse LD50 3180 mg/kg Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969. | |
| Inhalation Toxicity: | |
| inhalation-mouse LC50 4100 mg/m3/2H "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 32, 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 | |||
| 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: 3. Update in publication number(s): 29 | |||
| Click here to view publication 3 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 19.00000 | 65.00000 | |
| beverages(nonalcoholic): | 2.00000 | 3.00000 | |
| beverages(alcoholic): | 3.00000 | 50.00000 | |
| breakfast cereal: | - | - | |
| cheese: | 2.00000 | 5.00000 | |
| chewing gum: | 100.00000 | 1000.00000 | |
| condiments / relishes: | 448.00000 | 510.00000 | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | 36.00000 | 36.00000 | |
| fish products: | - | - | |
| frozen dairy: | 10.00000 | 24.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | 2.00000 | 6.00000 | |
| granulated sugar: | - | - | |
| gravies: | 2.00000 | 4.00000 | |
| hard candy: | 3.00000 | 28.00000 | |
| imitation dairy: | 5.00000 | 10.00000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 6.00000 | 26.00000 | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | 150.00000 | 176.00000 | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | 10.00000 | 20.00000 | |
| soft candy: | 5.00000 | 9.00000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety references
| European Food Safety Authority (EFSA) reference(s): |
| Flavouring Group Evaluation 9, Revision 1: (FGE.09 Rev1)[1] - Secondary alicyclic saturated and unsaturated alcohols, ketones and esters containing secondary alicyclic alcohols from chemical groups 8 and 30, and an ester of a phenol carboxylic acid from chemical group 25 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| Flavouring Group Evaluation 20, Revision 1 (FGE.20Rev1): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters from chemical group 23 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 13Rev1: Furfuryl and furan derivatives with and without additional side-chain substituents and heteroatoms from chemical group 14 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 20, Revision 2 (FGE.20Rev2): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30 View page or View pdf |
| Flavouring Group Evaluation 9, Revision 2 (FGE.09Rev2): Secondary alicyclic saturated and unsaturated alcohols, ketones and esters containing secondary alicyclic alcohols from chemical group 8 and 30, and an ester of a phenol derivative from chemical group 25 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 20, Revision 3(FGE.20Rev3): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30 View page or View pdf |
| Scientific Opinion on the safety and efficacy of straight-chain primary aliphatic alcohols/aldehydes/acids, acetals and esters with esters containing saturated alcohols and acetals containing saturated aldehydes (chemical group 1) when used as flavourings for all animal species View page or View pdf |
| EPI System: View |
| NIOSH International Chemical Safety Cards:search |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):142-62-1 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :8892 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 2829 |
| WGK Germany:1 |
| hexanoic acid |
| Chemidplus:0000142621 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:142-62-1 |