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isovaleraldehyde
General Material Information
| Preferred name | isovaleraldehyde |
| Trivial Name | 3-Methylbutanal |
| Short Description | 3-methylbutyraldehyde |
| Formula | C5 H10 O |
| CAS Number | 590-86-3 |
| FEMA Number | 2692 |
| Flavis Number | 5.006 |
| ECHA Number | 209-691-5 |
| FDA UNII | 69931RWI96 |
| Nikkaji Number | J6.754G |
| Beilstein Number | 0773692 |
| MDL | MFCD00007014 |
| COE Number | 94 |
| xLogP3-AA | 1.00 (est) |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 258 3-methylbutyraldehyde |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 590-86-3 ; 3-METHYLBUTYRALDEHYDE |
| 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
| 3-methylbutanal | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 590-86-3 |
| Pubchem (cid): | 11552 |
| Pubchem (sid): | 134977076 |
| Flavornet: | 590-86-3 |
| 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 |
| CHEBI: | View |
| CHEMBL: | View |
| KEGG (GenomeNet): | C07329 |
| HMDB (The Human Metabolome Database): | HMDB06478 |
| FooDB: | FDB003954 |
| YMDB (Yeast Metabolome Database): | YMDB00499 |
| Export Tariff Code: | 2912.19.0000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 86.133903503418 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 6.615 to 6.673 |
| Refractive Index | 1.388 to 1.391 @ 20 °C |
| Boiling Point | 90 to 93°C @ 760 mm Hg |
| Acid Value | 10 max KOH/g |
| Vapor Pressure | 49.317001 mmHg @ 25 °C |
| Vapor Density | 2.9 |
| Flash Point TCC Value | -1.67 °C TCC |
| logP (o/w) | 1.267 est |
| Solubility | |
| alcohol | Yes |
| water, 14000 mg/L @ 20 °C (exp) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Aldehydic | |
| ethereal, aldehydic, chocolate, peach, fatty | |
| Odor strength | high , recommend smelling in a 0.10 % solution or less |
| Substantivity | 96 hour(s) at 100.00 % |
| Luebke, William tgsc, (2017) | At 0.10 % in dipropylene glycol. ethereal aldehydic chocolate peach fatty |
| Flavor Type: Fruity | |
| fruity, dry, green, chocolate, nutty, leafy, cocoa | |
| Luebke, William tgsc, (2017) | Fruity dry green chocolate nutty leafy cocoa |
| Used in coffee, nut and cocoa flavors. | Cocoa |
| General comment | FRUITY,DRY,GREEN,CHOCOLATE,NUT |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Bread baked bread , Currant |
| Flavoring purposes | Apple , Banana , Barley , Beef roasted beef , Beer , Bread crust , Caramel , Carrot , Chicken , Chicory root , Chocolate , Chocolate cocoa , Coffee , Cranberry , Egg , Filbert , Fish , Garlic , Brandy grape brandy , Huckleberry , Leek , Lettuce , Macadamia , Onion , Pea green pea , Peach , Peanut , Popcorn , Tea |
| Other purposes | Trassi |
| Cosmetic purposes | Fragrance , Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 12 - Extremely flammable. R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. S 07 - Keep container tightly closed. S 16 - Keep away from sources of ignition - No Smoking. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing. | |
| 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. | |
| Human Experience: | |
| 1 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 5600 mg/kg BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(12), Pg. 53, 1987. intraperitoneal-rat LD50 800 mg/kg Clinical Science. Vol. 61, Pg. 451, 1981. oral-mouse LD50 4750 mg/kg Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(5), Pg. 60, 1983. oral-guinea pig LD50 2950 mg/kg Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(5), Pg. 60, 1983. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 3180 ul/kg LIVER: OTHER CHANGES SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" National Technical Information Service. Vol. OTS0535072 subcutaneous-mouse LD50 2000 mg/kg Annales Pharmaceutiques Francaises. Vol. 14, Pg. 710, 1956. skin-guinea pig LD50 > 8000 mg/kg Food and Chemical Toxicology. Vol. 26, Pg. 379, 1988. | |
| Inhalation Toxicity: | |
| inhalation-mouse LC50 50770 mg/m3 BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(5), Pg. 60, 1983. inhalation-rat LC50 42700 mg/m3/4 BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS National Technical Information Service. Vol. OTS0535072 | |
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 | |||
| Recommendation for isovaleraldehyde usage levels up to: | |||
| 0.1000 % in the fragrance concentrate. | |||
| 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: | 21.00000 | 29.00000 | |
| beverages(nonalcoholic): | 2.00000 | 4.00000 | |
| beverages(alcoholic): | 0.40000 | 10.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 760.00000 | 5000.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 8.00000 | 12.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | 8.00000 | 11.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 3.00000 | 3.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 0.10000 | 0.50000 | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | 12.00000 | 17.00000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety references
| European Food Safety Authority (EFSA) reference(s): |
| Flavouring Group Evaluation 3, Revision 1 (FGE.03Rev1): Acetals of branched- and straight-chain aliphatic saturated primary alcohols and branched- and straight-chain saturated or unsaturated aldehydes, an ester of a hemiacetal and an orthoester of formic acid, from chemical groups 1, 2 & 4 Commission Regulation (EC) No 1565/2000 of 18 July 2000) [1] - Scientific Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)on a request from the Commission View page or View pdf |
| Flavouring Group Evaluation 10, Revision 1 (FGE10 Rev1)[1] - Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food (AFC) View page or View pdf |
| EPI System: View |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA GENetic TOXicology:Search |
| EPA Substance Registry Services (TSCA):590-86-3 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :11552 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1989 |
| WGK Germany:1 |
| 3-methylbutanal |
| Chemidplus:0000590863 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:ES3450000 for cas# 590-86-3 |