EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

methyl (S)-2-methyl butyrate
butanoic acid, 2-methyl-, methyl ester, (2S)-

Supplier Sponsors

Name:methyl (2S)-2-methylbutanoate
CAS Number: 10307-60-5Picture of molecule3D/inchi
Nikkaji Web:J57.328K
XlogP3-AA:1.50 (est)
Molecular Weight:116.16004000
Formula:C6 H12 O2
NMR Predictor:Predict (works with chrome or firefox)
Category:natural substances and extractives
 
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
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
 
Physical Properties:
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 112.60 °C. @ 760.00 mm Hg (est)
Vapor Pressure:21.591000 mmHg @ 25.00 °C. (est)
Flash Point: 67.00 °F. TCC ( 19.40 °C. ) (est)
logP (o/w): 1.648 (est)
Soluble in:
 water, 3172 mg/L @ 25 °C (est)
 
Organoleptic Properties:
Odor Type: fruity
Odor Strength:medium
fruity apple
Odor Description:at 100.00 %. fruity apple
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
(S)-Methyl 2-methylbutyrate
 
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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category:
natural substances and extractives
Recommendation for methyl (S)-2-methyl butyrate usage levels up to:
 not for fragrance use.
 
Recommendation for methyl (S)-2-methyl butyrate flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :643001
National Institute of Allergy and Infectious Diseases:Data
methyl (2S)-2-methylbutanoate
 
References:
Leffingwell:Chirality or Article
 methyl (2S)-2-methylbutanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):643001
Pubchem (sid):162770040
 
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
HMDB (The Human Metabolome Database):HMDB29762
FooDB:FDB011874
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 found in nature
 
Synonyms:
 butanoic acid, 2-methyl-, methyl ester, (2S)-
 methyl (2S)-2-methylbutanoate
 methyl (S)-2-methylbutanoate
 methyl (S)-2-methylbutyrate
(S)-methyl 2-methylbutyrate
 

Articles:

PubMed:The floral scents of Nymphaea subg. Hydrocallis (Nymphaeaceae), the New World night-blooming water lilies, and their relation with putative pollinators.
PubMed:Quantitative analysis of fragrance and odorants released from fresh and decaying strawberries.
PubMed:Potential aromatic compounds as markers to differentiate between Tuber melanosporum and Tuber indicum truffles.
PubMed:Characterization of volatile components in makgeolli, a traditional Korean rice wine, with or without pasteurization, during storage.
PubMed:Aroma volatile compounds from two fresh pineapple varieties in china.
PubMed:Molecular analysis of volatile metabolites released specifically by Staphylococcus aureus and Pseudomonas aeruginosa.
PubMed:Identification of the sex pheromone of the invasive scale Acutaspis albopicta (Hemiptera: Diaspididae), arriving in California on shipments of avocados from Mexico.
PubMed:Production of volatile organic compounds by mycobacteria.
PubMed:Production of volatile compounds by Lactobacillus sakei from branched chain α-keto acids.
PubMed:Evaluation of volatiles from two subtropical strawberry cultivars using GC-olfactometry, GC-MS odor activity values, and sensory analysis.
PubMed:Volatile compounds responsible for aroma of Jutrzenka liquer wine.
PubMed:Identification of potent odourants in wine and brewed coffee using gas chromatography-olfactometry and comprehensive two-dimensional gas chromatography.
PubMed:Chirality and bioactivity of the sex pheromone of Madeira mealybug (Hemiptera: Pseudococcidae).
PubMed:Volatile composition of four southern highbush blueberry cultivars and effect of growing location and harvest date.
PubMed:Aroma volatiles recovered in the water phase of cashew apple (Anacardium occidentale L.) juice during concentration.
PubMed:Production of volatile metabolites by grape-associated microorganisms.
PubMed:Influence of modified atmosphere packaging on volatile compounds and physicochemical and antioxidant attributes of fresh-cut pineapple (Ananas comosus).
PubMed:Development of a method based on on-line reversed phase liquid chromatography and gas chromatography coupled by means of an adsorption-desorption interface for the analysis of selected chiral volatile compounds in methyl jasmonate treated strawberries.
PubMed:Kinetic modeling of methyl butanoate in shock tube.
PubMed:Insertional inactivation of branched-chain alpha-keto acid dehydrogenase in Staphylococcus aureus leads to decreased branched-chain membrane fatty acid content and increased susceptibility to certain stresses.
PubMed:Characterization of the most odor-active compounds in an American Bourbon whisky by application of the aroma extract dilution analysis.
PubMed:Contribution to the analysis of the essential oil of Helichrysum italicum (Roth) G. Don. Determination of ester bonded acids and phenols.
PubMed:Cyclooxygenase-2 inhibitory effects and composition of the volatile oil from the dried roots of Lithospermum erythrorhizon.
PubMed:Enthalpies of formation, bond dissociation energies and reaction paths for the decomposition of model biofuels: ethyl propanoate and methyl butanoate.
PubMed:Absolute configuration of the creatonotines and callimorphines, two classes of arctiid-specific pyrrolizidine alkaloids.
PubMed:Requirements for the formation of a chiral template.
PubMed:Olfactory discrimination among sex pheromone stereoisomers: chirality recognition by pink hibiscus mealybug males.
PubMed:Comparison of aroma volatiles in commercial Merlot and Cabernet Sauvignon wines using gas chromatography-olfactometry and gas chromatography-mass spectrometry.
PubMed:Simple gas chromatographic method for the stereodifferentiation of methyl nilate, a chiral alpha-methyl-beta-hydroxy ester.
PubMed:Enantioselective synthesis of the female sex pheromone of the pink hibiscus Mealybug, Maconellicoccus hirsutus.
PubMed:Identification of potent odorants in different cultivars of snake fruit [Salacca zalacca (Gaert.) Voss] using gas chromatography-olfactometry.
PubMed:Precursor and temperature modulation of fatty acid composition and growth of Listeria monocytogenes cold-sensitive mutants with transposon-interrupted branched-chain alpha-keto acid dehydrogenase.
PubMed:Influence of strawberry yogurt composition on aroma release.
PubMed:Mediation of conformationally controlled photodecarboxylations of chiral and cyclic aryl esters by substrate structure, temperature, pressure, and medium constraints.
PubMed:Sex pheromone of the pink hibiscus mealybug, Maconellicoccus hirsutus, contains an unusual cyclobutanoid monoterpene.
PubMed:Flavor release and rheology behavior of strawberry fatfree stirred yogurt during storage.
PubMed:On-line gas chromatography combustion/pyrolysis isotope ratio mass spectrometry (HRGC-C/P-IRMS) of pineapple (Ananas comosus L. Merr.) volatiles.
PubMed:Enantioselective analysis of methyl-branched alcohols and acids in rhubarb (Rheum rhabarbarum L.) stalks.
PubMed:Aroma extract dilution analysis of Cv. Marion (Rubus spp. hyb) and Cv. Evergreen (R. laciniatus L.) blackberries.
PubMed:Stereochemical assignment of naturally occurring 2,3-epoxy-2-methylbutanoate esters.
PubMed:Cloning and inactivation of a branched-chain-amino-acid aminotransferase gene from Staphylococcus carnosus and characterization of the enzyme.
PubMed:Characterization of the most odor-active compounds of Iberian ham headspace.
PubMed:Radiolabeled cholinesterase substrates: in vitro methods for determining structure-activity relationships and identification of a positron emission tomography radiopharmaceutical for in vivo measurement of butyrylcholinesterase activity.
PubMed:Metabolism of ethyl tiglate in apple fruits leads to the formation of small amounts of (R)-ethyl 2-methylbutanoate.
PubMed:Enantiomeric synthesis of (S)-2-methylbutanoic acid methyl ester, apple flavor, using lipases in organic solvent.
PubMed:Analogues of gamma-aminobutyric acid (GABA) and trans-4-aminocrotonic acid (TACA) substituted in the 2 position as GABAC receptor antagonists.
PubMed:Separation of the stereoisomers of the main metabolite of a non-steroidal anti-inflammatory drug, flobufen, by chiral high-performance liquid chromatography.
PubMed:A kinetic study and application of a novel carbonyl reductase isolated from Rhodococcus erythropolis.
PubMed:Interaction between valproate and branched-chain amino acid metabolism.
PubMed:O-acylated lysergol and dihydrolysergol-I derivatives as competitive antagonists of 5-HT at 5-HT2 receptors of rat tail artery. Allosteric modulation instead of pseudoirreversible inhibition.
PubMed:Propionyl-CoA condensing enzyme from Ascaris muscle mitochondria. I. Isolation and characterization of multiple forms.
PubMed:3-Oxothiolase activities and [14C]-2-methylbutanoic acid incorporation in cultured fibroblasts from 13 cases of suspected 3-oxothiolase deficiency.
PubMed:Stereoselectivity in the 2-methylbutyrate incorporation into anteiso fatty acids in Bacillus subtilis mutants.
PubMed:Biosynthesis of mevinolin, a hypocholesterolemic fungal metabolite, in Aspergillus terreus.
PubMed:Effect of carbon-4 and carbon-5 volatile fatty acids on growth of mixed rumen bacteria in vitro.
PubMed:2-Methylacetoacetyl-coenzyme A reductase from Ascaris muscle: purification and properties.
PubMed:Pathway of formation of branched-chain volatile fatty acids in Ascaris mitochondria.
PubMed:Demonstration of a new mammalian isoleucine catabolic pathway yielding an Rseries of metabolites.
 
Notes:
Flavour component of apple and strawberry
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