| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 646-07-1 |
| ECHA EC Number: | 211-464-0 |
| FDA UNII: | 4G4U8JA28T |
| CoE Number: | 10150 |
| Category: | flavoring agents |
| IUPAC Name: | 4-methyl valeric acid |
| InChI : | InChI=1/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| Std.InChI: | InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| InChIKey : | FGKJLKRYENPLQH-UHFFFAOYAB |
| Std.InChIKey: | FGKJLKRYENPLQH-UHFFFAOYSA-N |
| SMILES : | CC(C)CCC(=O)O |
| MDL: | MFCD00002803 |
| Molar Refractivity : | 31.36 ± 0.3 cm3 (est) |
| Parachor : | 290.0 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.425 ± 0.02 (est) |
| Surface Tension : | 31.3 ± 3.0 dyne/cm (est) |
| Density : | 0.947 ± 0.06 g/cm3 (est) |
| Polarizability : | 12.43 ± 0.5 10-24cm3 (est) |
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 264 4-methylpentanoic acid |
| DG SANTE Food Flavourings: | 08.057 4-methylvaleric acid |
| FEMA Number: | 3463 4-methylpentanoic acid |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 646-07-1 ; 4-METHYLPENTANOIC ACID |
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 98.00 to 100.00 |
| Food Chemicals Codex Listed: | Yes |
| Specific Gravity: | 0.91900 to 0.92300 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.647 to 7.680 |
| Refractive Index: | 1.41200 to 1.41700 @ 20.00 °C. |
| Melting Point: | -33.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 199.00 to 201.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 125.00 to 126.00 °C. @ 50.00 mm Hg |
| Vapor Pressure: | 0.131000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 207.00 °F. TCC ( 97.22 °C. ) |
| logP (o/w): | 1.560 (est) |
| Soluble in: | |
| alcohol | |
| water, 5266 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| None found |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| C - Corrosive. | |
| R 21 - Harmful in contact with skin. R 34 - Causes burns. R 36/38 - Irritating to skin and eyes. 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 36/37/39 - Wear suitable clothing, gloves and eye/face protection. S 45 - In case of accident or if you feel unwell seek medical advice immediately. | |
| 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 2050 mg/kg Union Carbide Data Sheet. Vol. 2/4/1959 | |
| Dermal Toxicity: | |
| skin-rabbit LD50 1050 uL/kg Union Carbide Data Sheet. Vol. 2/4/1959 | |
| Inhalation Toxicity: | |
| Not determined | |
| Category: | |||
| flavoring agents | |||
| Recommendation for 4-methyl valeric acid usage levels up to: | |||
| not for fragrance use. | |||
| 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: 9 | |||
| Click here to view publication 9 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 40.00000 | |
| beverages(nonalcoholic): | - | 10.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | 10.00000 | |
| condiments / relishes: | - | 40.00000 | |
| confectionery froastings: | - | 2.00000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 10.00000 | |
| fruit ices: | - | 10.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | 20.00000 | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | 20.00000 | |
| milk products: | - | 40.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | 20.00000 | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | 20.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):646-07-1 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :12587 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 3265 |
| WGK Germany:3 |
| 4-methylpentanoic acid |
| Chemidplus:0000646071 |
| RTECS:NR2975000 for cas# 646-07-1 |
| 4-methylpentanoic acid | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 646-07-1 |
| Pubchem (cid): | 12587 |
| Pubchem (sid): | 134976961 |
| Pherobase: | View |
| (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 |
| CHEBI: | View |
| CHEMBL: | View |
| Metabolomics Database: | Search |
| HMDB (The Human Metabolome Database): | HMDB00689 |
| FooDB: | FDB008206 |
| Export Tariff Code: | 2915.90.1800 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| FL | cheese |
| amorphophallus albus Search Trop Picture | |
| banana fruit Search Trop Picture | |
| cayenne fruit Search Trop Picture | |
| fish sauce Search PMC Picture | |
| lime oil Search Trop Picture | |
| mussels Search PMC Picture | |
| orange fruit Search Trop Picture | |
| pepper bell pepper fruit Search Trop Picture | |
| pineapple fruit Search Trop Picture | |
| tea plant Search Trop Picture |
| iso | butyl acetic acid |
| iso | butylacetic acid |
| iso | caproic acid |
| 4,4- | dimethyl butanoic acid |
| 4,4- | dimethylbutanoic acid |
| goat acid | |
| iso | hexanoic acid |
| iso | hexoic acid |
| 3- | methyl butane-1-carboxylic acid |
| 4- | methyl pentanoic acid |
| 4- | methyl valeric acid natural |
| 4- | methyl-N-valeric acid |
| 3- | methylbutane-1-carboxylic acid |
| 4- | methylpentanoic acid |
| 4- | methylvaleric acid |
| 4- | methylvalericacid |
| pentanoic acid, 4-methyl- | |
| valeric acid, 4-methyl- |
| None found yet. Try the PubMed Search. |
