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2-methyl butyl 2-methyl butyrate

Chemical Structure

General Material Information

Preferred name 2-methyl butyl 2-methyl butyrate
Trivial Name 2-Methylbutyl 2-methylbutanoate
Short Description 2-methylbutyl 2-methylbutyrate
Formula C10 H20 O2
CAS Number 2445-78-5
FEMA Number 3359
Flavis Number 9.516
ECHA Number 219-497-2
FDA UNII HYC739X7BP
Nikkaji Number J102.392F
MDL MFCD00059395
COE Number 10773
xLogP3-AA 3.20 (est)
NMR Predictor External link
JECFA Food Flavoring 212 2-methylbutyl 2-methylbutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 2445-78-5 ; 2-METHYLBUTYL 2-METHYLBUTYRATE
Synonyms
  • butanoic acid, 2-methyl-, 2-methylbutyl ester
  • butyric acid, 2-methyl-, 2-methylbutyl ester
  • hops butyrate
  • 2-methyl butanoic acid 2-methyl butyl ester
  • methyl butyl (2) 2 methyl butyrate
  • 2-methyl butyl 2-methyl butanoate
  • 2-methyl butyl-2-methyl butyrate
  • 2-methyl butyric acid 2-methyl butyl ester
  • methyl-2-butyl-2-methylbutyrate
  • 2-methylbutanoic acid 2-methylbutyl ester
  • 2-methylbutanoic acid, 2-methylbutyl ester
  • 2-methylbutyl 2-methylbutanoate
  • 2-methylbutyl 2-methylbutyrate
  • D-2-methylbutyl 2-methylbutyrate
  • nat.2-methylbutyl 2-methylbutyrate
  • nat.D-2-methylbutyl 2-methylbutyrate
  • 2-methylbutyl 2-methylbutyrate natural
  • 2-methylbutyl DL-2-methylbutyrate
  • 2-methylbutyl-2-methyl butyrate
  • 2-methylbutyl-2-methyl butyrate natural
  • 2-methylbutyl-2-methylbutyrate natural
  • 2-methylbutyl-D-2-methylbutyrate
  • 2-methylbutyric acid 2-methylbutyl ester
  • DL-2-methylbutyric acid 2-methylbutyl ester
  • 2-Methylbutyl 2-methylbutyrate
  • 2-Methylbutyl 2-methylbutanoate
  • 2-Methylbutanoic acid 2-methylbutyl ester
  • 2-Methyl-1-butyl 2-methylbutanoate

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

2-methylbutyl 2-methylbutanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:2445-78-5
Pubchem (cid):17129
Pubchem (sid):134981921
Pherobase:View
Publications by PubMed
Biodegradation of C5-C 8 fatty acids and production of aroma volatiles by Myroides sp. ZB35 isolated from activated sludge.
Effects of extracts of Humulus lupulus (hops) and Yucca schidigera applied alone or in combination with monensin on rumen fermentation and microbial populations in vitro.
In-tube extraction and GC-MS analysis of volatile components from wild and cultivated sea buckthorn (Hippophae rhamnoides L. ssp. Carpatica) berry varieties and juice.
Biodegradation of gasoline ether oxygenates.
Fragrance material review on 2-methyl-4-phenyl-2-butyl acetate.
Early leaf removal impact on volatile composition of Tempranillo wines.
Volatile composition of four southern highbush blueberry cultivars and effect of growing location and harvest date.
Pharmacological actions of oximino-propofol analogues at GABA(B) autoreceptors.
Comparison of volatile components in Chinese traditional pickled peppers using HS-SPME-GC-MS, GC-O and multivariate analysis.
Identification of a pheromone regulating caste differentiation in termites.
Formulations of dietary supplements and herbal extracts for relaxation and anxiolytic action: Relarian.
Impact of thermal and nonthermal processing technologies on unfermented apple cider aroma volatiles.
Modulation of PPAR receptor subtype selectivity of the ligands: aliphatic chain vs aromatic ring as a spacer between pharmacophore and the lipophilic moiety.
Eubacterium limosum activates isoxanthohumol from hops (Humulus lupulus L.) into the potent phytoestrogen 8-prenylnaringenin in vitro and in rat intestine.
Effects of traditionally used anxiolytic botanicals on enzymes of the gamma-aminobutyric acid (GABA) system.
Pathway analysis of branched-chain ester biosynthesis in apple using deuterium labeling and enantioselective gas chromatography-mass spectrometry.
Evidence that the beta-acids fraction of hops reduces central GABAergic neurotransmission.
Genes involved in the methyl tert-butyl ether (MTBE) metabolic pathway of Mycobacterium austroafricanum IFP 2012.
Effects of beer and hop on ionotropic gamma-aminobutyric acid receptors.
Aroma extract dilution analysis of cv. Meeker (Rubus idaeus L.) red raspberries from Oregon and Washington.
Human adipocyte fatty acid-binding protein (aP2) gene promoter-driven reporter assay discriminates nonlipogenic peroxisome proliferator-activated receptor gamma ligands.
A novel selective peroxisome proliferator-activated receptor alpha agonist, 2-methyl-c-5-[4-[5-methyl-2-(4-methylphenyl)-4-oxazolyl]butyl]-1,3-dioxane-r-2-carboxylic acid (NS-220), potently decreases plasma triglyceride and glucose levels and modifies lipoprotein profiles in KK-Ay mice.
Medicinal chemistry and molecular pharmacology of GABA(C) receptors.
Character impact odorants of the apple cultivars Elstar and Cox Orange.
Effect of 1-methylcyclopropene on volatile emission and aroma in cv. Anna apples.
Biosynthesis of strawberry aroma compounds through amino acid metabolism.
Aromatic profile of aqueous banana essence and banana fruit by gas chromatography-mass spectrometry (GC-MS) and gas chromatography-olfactometry (GC-O).
Biotransformation of MTBE, ETBE, and TAME after inhalation or ingestion in rats and humans.
Toxicokinetics of methyl tert-butyl ether and its metabolites in humans after oral exposure.
Metabolism of ethyl tiglate in apple fruits leads to the formation of small amounts of (R)-ethyl 2-methylbutanoate.
Biotransformation and kinetics of excretion of methyl-tert-butyl ether in rats and humans.
13C(2)-Labeled methyl tert-butyl ether: toxicokinetics and characterization of urinary metabolites in humans.
GC and GC-MS determination of fluoroacetic acid and phenoxy acid herbicides via triphasal extractive pentafluorobenzylation using a polymer-bound phase-transfer catalyst.
Assimilation of volatiles from ripe apples by Sporidiobolus salmonicolor and Tilletiopsis washingtonensis.
Inhibitory effect of antioxidants ethoxyquin and 2(3)-tert-butyl-4-hydroxyanisole on hepatic tumorigenesis in rats fed ciprofibrate, a peroxisome proliferator.

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):HMDB39218
FooDB:FDB018750
Export Tariff Code:2915.60.5000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 172.26780700684
Specific gravity @ 25 °C
Pounds per Gallon 7.048 to 7.123
Refractive Index 1.401 to 1.42 @ 20 °C
Boiling Point 70 to 72°C @ 11 mm Hg
Boiling Point 184 to 187°C @ 760 mm Hg
Vapor Pressure 0.713 mmHg @ 25 °C
Flash Point TCC Value 67.22 °C TCC
logP (o/w) 3.53 est
Solubility
alcohol Yes
water, 44.59 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
sweet, fruity, estery, berry, green, waxy, apple
General comment At 10.00 % in dipropylene glycol. sweet fruity ester berry green waxy apple
Mosciano, Gerard P&F 15, No. 3, 51, (1990) Sweet, fruity, estry, with green waxy nuances
Flavor Type: Fruity
sweet, fruity, pineapple, green, waxy, woody
Mosciano, Gerard P&F 15, No. 3, 51, (1990) At 30.00 ppm. Sweet, fruity, pineapple character with green, waxy and woody nuances

Occurrences

Potential Uses

Applications
Odor purposes Apple, Banana, Berry, Grape, Melon, Peach, Pineapple, Plum, Valerian
Flavoring purposes Valerian

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
N - Dangerous for the environment.
R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
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:
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 2-methyl butyl 2-methyl butyrate usage levels up to:
5.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 3.00 (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: 6
Click here to view publication 6
average usual ppmaverage maximum ppm
baked goods: -8.00000
beverages(nonalcoholic): -5.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -5.00000
fruit ices: -5.00000
gelatins / puddings: -5.00000
granulated sugar: --
gravies: --
hard candy: -8.00000
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):

Flavouring Group Evaluation 1, Revision 1 (FGE.01Rev 1): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific Opinion of the 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 01 Rev2 (FGE.01 Rev2): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):2445-78-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :17129
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3082
WGK Germany:3
2-methylbutyl 2-methylbutanoate
Chemidplus:0002445785