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methyl 2-hydroxy-4-methylpentanoate
Notes:
Flavouring ingredient
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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| CAS Number: | 40348-72-9 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 254-883-4 | |
| FDA UNII: | G89113PPP5 | |
| Nikkaji Web: | J127.946G | |
| CoE Number: | 9548 | |
| XlogP3-AA: | 1.20 (est) | |
| Molecular Weight: | 146.18618000 | |
| Formula: | C7 H14 O3 | |
| NMR Predictor: | Predict (works with chrome, Edge or firefox) | |
| EFSA/JECFA Comments: | JECFA evaluated methyl 2-hydroxy-4-methylpentanoate (CASrn as in Register). (R)- or (S)-enantiomer not specified by Register CASrn. | |
Category: flavoring agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| 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: | 590 methyl 2-hydroxy-4-methylpentanoate |
| DG SANTE Food Flavourings: | 09.548 methyl 2-hydroxy-4-methylvalerate |
| FEMA Number: | 3706 methyl 2-hydroxy-4-methylpentanoate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 40348-72-9 ; METHYL 2-HYDROXY-4-METHYLPENTANOATE |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 99.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.95100 to 0.95700 @ 20.00 °C. |
| Pounds per Gallon - (est).: | 7.922 to 7.972 |
| Refractive Index: | 1.42500 to 1.43500 @ 20.00 °C. |
| Boiling Point: | 72.00 °C. @ 10.00 mm Hg |
| Vapor Pressure: | 0.247000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 150.00 °F. TCC ( 65.56 °C. ) |
| logP (o/w): | 0.824 (est) |
| Soluble in: | |
| alcohol | |
| fats | |
| water, slightly | |
| water, 6.122e+004 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: fruity | |
| sweet fruity musty | |
| Odor Description: at 100.00 %. | sweet fruity musty |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| Axsyn |
| For experimental / research use only. |
| Pentanoic acid,2-hydroxy-4-methyl-, methyl ester |
| BOC Sciences |
| For experimental / research use only. |
| methyl 2-hydroxy-4-methylvalerate |
| Parchem |
| methyl 2-hydroxy-4-methyl valerate |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
Safety Information:
| 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-mouse LD50 4000 mg/kg (Pellmont, 1978) | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavoring agents | ||
| Recommendation for methyl 2-hydroxy-4-methyl valerate usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.49 (μg/capita/day) | ||
| 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: 13 | |||
| Click here to view publication 13 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 10.00000 | |
| beverages(nonalcoholic): | - | 0.50000 | |
| beverages(alcoholic): | - | 2.50000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 2.50000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | 2.50000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 5.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | 5.00000 | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| 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): | |
| Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission related to - Flavouring Group Evaluation 10: 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 - (Commission Regulation (EC) No 1565/2000 of 18 July 2000) 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 | |
| Scientific Opinion on Flavouring Group Evaluation 10, Revision 2 (FGE.10Rev2): 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 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 : | 62908 |
| National Institute of Allergy and Infectious Diseases: | Data |
| methyl 2-hydroxy-4-methylpentanoate | |
| Chemidplus: | 0040348729 |
References:
| methyl 2-hydroxy-4-methylpentanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 62908 |
| Pubchem (sid): | 135020215 |
| 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 |
| HMDB (The Human Metabolome Database): | HMDB36231 |
| FooDB: | FDB015089 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | Methyl 2-hydroxy-4-methylpentanoate |
Potential Blenders and core components note
| For Odor | ||
| alcoholic | ||
| sec- | hexyl alcohol | FL/FR |
| amber | ||
| labdanum absolute | FL/FR | |
| balsamic | ||
| iso | butyl benzoate | FL/FR |
| floral | ||
| dimethyl anthranilate | FL/FR | |
| fruity | ||
| benzaldehyde glycrol acetal | FL/FR | |
| cyclohexyl acetate | FL/FR | |
| ethyl (Z)-4-heptenoate | FL/FR | |
| hexyl propionate | FL/FR | |
| green | ||
| 3- | heptanone | FL/FR |
| moldy | ||
| strawberry furanone methyl ether | FL/FR | |
| For Flavor | ||
| No flavor group found for these | ||
| sec- | hexyl alcohol | FL/FR |
| hexyl propionate | FL/FR | |
| amber | ||
| labdanum absolute | FL/FR | |
| burnt | ||
| furfuryl alcohol | FL | |
| fruity | ||
| benzaldehyde glycrol acetal | FL/FR | |
| iso | butyl benzoate | FL/FR |
| dimethyl anthranilate | FL/FR | |
| ethyl (Z)-4-heptenoate | FL/FR | |
| fusel | ||
| 3- | methyl-2-butanol | FL |
| ketonic | ||
| 3- | heptanone | FL/FR |
| moldy | ||
| strawberry furanone methyl ether | FL/FR | |
| solvent | ||
| cyclohexyl acetate | FL/FR | |
Potential Uses:
| fruit | FR |
Occurrence (nature, food, other): note
| annona fruit Search PMC Picture | |
| baccaurea motleyana Search Trop Picture | |
| champa Search Trop Picture | |
| eupomatia bennettii Search Trop Picture | |
| lansium domesticum correa Search Trop Picture | |
| snake fruit Search Trop Picture |
Synonyms:
| 2- | hydroxy-4-methyl pentanoic acid methyl ester |
| 2- | hydroxy-4-methyl valeric acid methyl ester |
| methyl 2-hydroxy-4-methyl pentanoate | |
| methyl 2-hydroxy-4-methylpentanoate | |
| methyl 2-hydroxy-4-methylvalerate | |
| methyl 2-hydroxyisocaproate | |
| pentanoic acid, 2-hydroxy-4-methyl-, methyl ester | |
| valeric acid, 2-hydroxy-4-methyl-, methyl ester |