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4-methyl valeric acid
General Material Information
| Preferred name | 4-methyl valeric acid |
| Trivial Name | Isocaproic acid |
| Short Description | 4-methylpentanoic acid |
| Formula | C6 H12 O2 |
| CAS Number | 646-07-1 |
| FEMA Number | 3463 |
| Flavis Number | 8.057 |
| ECHA Number | 211-464-0 |
| FDA UNII | 4G4U8JA28T |
| Nikkaji Number | J1.720E |
| Beilstein Number | 1741912 |
| MDL | MFCD00002803 |
| COE Number | 10150 |
| xLogP3-AA | 1.40 (est) |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 264 4-methylpentanoic acid |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 646-07-1 ; 4-METHYLPENTANOIC 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 |
| 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 |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 116.16004180908 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.647 to 7.68 |
| Refractive Index | 1.412 to 1.417 @ 20 °C |
| Boiling Point | 199 to 201°C @ 760 mm Hg |
| Boiling Point | 125 to 126°C @ 50 mm Hg |
| Vapor Pressure | 0.131 mmHg @ 25 °C |
| Flash Point TCC Value | 97.22 °C TCC |
| logP (o/w) | 1.56 est |
| Solubility | |
| alcohol | Yes |
| water, 5266 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Cheesy | |
| pungent, cheesy | |
| Odor strength | medium , recommend smelling in a 1.00 % solution or less |
| Substantivity | > 24 hour(s) at 100.00 % |
| General comment | At 1.00 % in propylene glycol. pungent cheese |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Flavoring purposes | Cheese |
Safety Information
Safety information
| 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 | |
Safety in use information
| 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: | - | - | |
Safety references
| 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 |