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10307-61-6

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10307-61-6 Usage

General Description

D-Ethyl 2-methylbutyrate, also known as Ethyl 2-methylbutanoate, is a colorless liquid organic compound with a fruity aroma. It is used in the food and beverage industry as a flavor ingredient in artificial fruit flavors, particularly apple, peach, and strawberry. It also finds application in the perfume industry due to its pleasant aroma. Its formula is C7H14O2, and it falls into the category of esters, which are typically sweet-smelling substances often found in essential oils and fruit aromas. Although it is safe for ingestion in small amounts due to its use in food and drinks, direct contact or inhalation should be avoided as it can be irritating or harmful.

Check Digit Verification of cas no

The CAS Registry Mumber 10307-61-6 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 1,0,3,0 and 7 respectively; the second part has 2 digits, 6 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 10307-61:
(7*1)+(6*0)+(5*3)+(4*0)+(3*7)+(2*6)+(1*1)=56
56 % 10 = 6
So 10307-61-6 is a valid CAS Registry Number.
InChI:InChI=1/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3/t6-/m0/s1

10307-61-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name D-Ethyl 2-methylbutyrate

1.2 Other means of identification

Product number -
Other names Ethyl L-Leucate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:10307-61-6 SDS

10307-61-6Synthetic route

C22H25N2O3Pol

C22H25N2O3Pol

sodium ethanolate
141-52-6

sodium ethanolate

ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

Conditions
ConditionsYield
In dichloromethane at 0 - 20℃; for 11h; non-cross-linked polystyrene;80%
ethanol
64-17-5

ethanol

(S)-2-Methylbutyric acid
1730-91-2

(S)-2-Methylbutyric acid

ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

Conditions
ConditionsYield
With sulfuric acid at 0℃; Inert atmosphere; Molecular sieve; Reflux;64%
With sulfuric acid In diethyl ether at 30℃; for 2.5h;
bis-((S)-2-methyl-butyryl)-peroxide
1607-30-3

bis-((S)-2-methyl-butyryl)-peroxide

Benzotrichlorid
98-07-7

Benzotrichlorid

A

ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

B

(S)-2-methyl-butyric acid-((S)-sec-butyl ester)
869-08-9, 108056-48-0, 108056-49-1, 114531-94-1, 114531-96-3

(S)-2-methyl-butyric acid-((S)-sec-butyl ester)

Conditions
ConditionsYield
at 80℃;
Ethyl tiglate
5837-78-5

Ethyl tiglate

A

ethyl (R)-2-methylbutanoate
40917-00-8

ethyl (R)-2-methylbutanoate

B

ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

Conditions
ConditionsYield
With hydrogen; N-heterocyclic carbene complex In dichloromethane at 25℃; under 15201 Torr; for 4h; Title compound not separated from byproducts.;
Tiglic acid
80-59-1

Tiglic acid

ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sulfuric acid / 24 h / Reflux; Inert atmosphere
2: hydrogen; [(D)*Ir(1,4-cyclooctadiene)]+[tetrakis(3,5-bis(trifluoromethyl)phenyl)borate]- / dichloromethane / 15 h / 20 °C / 15001.5 Torr / Inert atmosphere
View Scheme
Ethyl tiglate
5837-78-5

Ethyl tiglate

ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

Conditions
ConditionsYield
With [(D)*Ir(1,4-cyclooctadiene)]+[tetrakis(3,5-bis(trifluoromethyl)phenyl)borate]-; hydrogen In dichloromethane at 20℃; under 15001.5 Torr; for 15h; Inert atmosphere; enantioselective reaction;n/a
ethyl 2-methyl-2-butenoate

ethyl 2-methyl-2-butenoate

A

ethyl (R)-2-methylbutanoate
40917-00-8

ethyl (R)-2-methylbutanoate

B

ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

Conditions
ConditionsYield
With C38H53IrN3O(1+)*C32H12BF24(1-); hydrogen In dichloromethane at 25℃; under 37503.8 Torr; for 16h; Reagent/catalyst; enantioselective reaction;A n/a
B n/a
(2S)-2-methyl-1-butanol
1565-80-6

(2S)-2-methyl-1-butanol

ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Jones reagent / acetone / 2 h / 0 - 20 °C
2: sulfuric acid / 0 °C / Inert atmosphere; Molecular sieve; Reflux
View Scheme
(S)-2-Methylbutyric acid
1730-91-2

(S)-2-Methylbutyric acid

ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: potassium carbonate / N,N-dimethyl-formamide / 3.5 h / 20 °C
2: potassium hydroxide / 4 h / 60 °C / Inert atmosphere
View Scheme
ethanol
64-17-5

ethanol

(S)-2-(1,2,2-trimethyl-3-cyclopentenyl)-2-oxoethyl (S)-2-methylbutyrate

(S)-2-(1,2,2-trimethyl-3-cyclopentenyl)-2-oxoethyl (S)-2-methylbutyrate

A

ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

B

(S)-hydroxymethyl 1,2,2-trimethyl-3-cyclopentenyl ketone

(S)-hydroxymethyl 1,2,2-trimethyl-3-cyclopentenyl ketone

Conditions
ConditionsYield
With potassium hydroxide at 60℃; for 4h; Inert atmosphere;
ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

2-mercaptoethylamine hydrochloride
156-57-0

2-mercaptoethylamine hydrochloride

(S)-2-sec-butyl-4,5-dihydrothiazole

(S)-2-sec-butyl-4,5-dihydrothiazole

Conditions
ConditionsYield
Stage #1: 2-mercaptoethylamine hydrochloride With triisobutylaluminum In toluene at 20℃; for 0.5h; Inert atmosphere; Reflux;
Stage #2: ethyl (S)-(+)-2-methylbutanoate In toluene for 3h; Reflux;
40%
ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

copper chromite

copper chromite

(+/-)-2-methyl-1-butanol
137-32-6

(+/-)-2-methyl-1-butanol

Conditions
ConditionsYield
at 250℃; under 110326 - 202265 Torr; Racemisierung.Hydrogenation;
2-acetylpropanoic acid ethyl ester
609-14-3

2-acetylpropanoic acid ethyl ester

ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

(S)-5-hydroxy-2,6-dimethyl-3-oxo-oct-4-enoic acid ethyl ester

(S)-5-hydroxy-2,6-dimethyl-3-oxo-oct-4-enoic acid ethyl ester

Conditions
ConditionsYield
Stage #1: 2-acetylpropanoic acid ethyl ester With sodium hydride In tetrahydrofuran at 0℃; for 0.25h; Inert atmosphere;
Stage #2: ethyl (S)-(+)-2-methylbutanoate With n-butyllithium In tetrahydrofuran at 0℃; for 0.25h; Inert atmosphere;
0.44 g
ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

(S)-5-hydroxy-2,6-dimethyl-3-oxo-oct-4-enoic acid bis potassium salt

(S)-5-hydroxy-2,6-dimethyl-3-oxo-oct-4-enoic acid bis potassium salt

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sodium hydride / tetrahydrofuran / 0.25 h / 0 °C / Inert atmosphere
1.2: 0.25 h / 0 °C / Inert atmosphere
2.1: potassium hydroxide / ethanol / 3 h / 20 °C
View Scheme
ethyl (S)-(+)-2-methylbutanoate
10307-61-6

ethyl (S)-(+)-2-methylbutanoate

surugapyrone B

surugapyrone B

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: sodium hydride / tetrahydrofuran / 0.25 h / 0 °C / Inert atmosphere
1.2: 0.25 h / 0 °C / Inert atmosphere
2.1: potassium hydroxide / ethanol / 3 h / 20 °C
3.1: trifluoroacetic anhydride / trifluoroacetic acid / 4 h / -20 - 0 °C / Inert atmosphere
View Scheme

10307-61-6Downstream Products

10307-61-6Relevant articles and documents

Asymmetric hydrogenation routes to deoxypolyketide chirons

Zhou, Jianguang,Ogle, James W.,Fan, Yubo,Banphavichit, Yorawit,Zhu, Ye,Burgess, Kevin

, p. 7162 - 7170 (2007)

Asymmetric hydrogenations of monoenes and dienes were performed to obtain terminal deoxypolyketide fragments A and the corresponding internal Chirons B and C. The chiral N-heterocyclic carbene catalyst 1 was used throughout. Modest selectivities for hydrogenations of simple monoenes relayed into high selectivities for preparations of the terminal deoxypolyketide fragments in which either two hydrogenations or one and an optically pure starting material were used. Curiously, the face selectivities for hydrogenation of α,β-unsaturated esters were consistently opposite to those that had been observed for styrene and stilbene derivatives in previous work, and to closely related allylic alcohol and ether derivatives in this work. Plausible mechanisms for this differing behavior were deduced by using DFT calculations. It appears that the origin of the unusual stereoselectivity for the ester derivatives is transient metal-coordination of the ester carbonyl whereas there is no evidence that the allylic alcohol or ethers coordinate. The routes developed to α,ω-functionalized internal deoxypolyketide fragments are extremely practical. These begin with the Roche ester being converted into alkene and, in one case, diene derivatives. Catalyst control prevails in the hydrogenations of these substrates, but there is a significant "substrate vector" (a term we used to describe the influence of the substrate on a catalyst-controlled reaction). This is determined by minimization of 1,3-allylic strain and, in some cases, syn pentane interactions. This substrate vector can be constructively paired with the (dominant) catalyst vector by use of the appropriate enantiomer of 1. In the hydrogenation of a diene derivative, two chiral centers could be formed simultaneously with overall 11:1.0 selectivity; this is the first time this has been achieved in any asymmetric synthesis of a deoxypolyketide fragment. Throughout, diastereo-selectivities of the crude material in the syntheses of α,ω-functionalized internal deoxypolyketide fragments were in excess of 11:1.0 and chromatographically purified samples could be isolated in high yields with dr (dr = diastereomeric ratio) values consistently in excess of 40:1.0.

Total synthesis of (S)-(+)-ent-phomapyrones B and surugapyrone B

Ohmukai, Hiroaki,Sugiyama, Yasumasa,Hirota, Akira,Kirihata, Mitsunori,Tanimori, Shinji

, p. 1090 - 1100 (2020)

Phomapyrone B (1), the 2-pyrones isolated from the phytopathogenic fungus Leptosphaeria maculans, has been synthesized as the enantiomeric form starting from (S)-2-methylbutanol (4). Surugapyrone B (3) isolated from Streptmyces sp. USF-6280 as an antioxidant has also been synthesized as a natural form. The absolute configuration of phomapyrone B (1) was estimated to be the (R)-form and that of surugapyrone B (3) being the (S)-form. A series of 2-pyrone derivatives 17 have been synthesized through the established procedure and their DPPH radical-scavenging activities have also been evaluated.

Quantitation and Enantiomeric Ratios of Aroma Compounds Formed by an Ehrlich Degradation of l -Isoleucine in Fermented Foods

Matheis, Katrin,Granvogl, Michael,Schieberle, Peter

, p. 646 - 652 (2016)

The conversion of parent free amino acids into alcohols by an enzymatic deamination, decarboxylation, and reduction caused by microbial enzymes was first reported more than 100 years ago and is today known as the Ehrlich pathway. Because the chiral center at the carbon bearing the methyl group in l-isoleucine should not be prone to racemization during the reaction steps, the analysis of the enantiomeric distribution in 2-methylbutanal, 2-methylbutanol, and 2-methylbutanoic acid as well as in the compounds formed by secondary reactions, such as ethyl 2-methylbutanoate and 2-methylbutyl acetate, are an appropriate measure to follow the proposed degradation mechanism in the Ehrlich reaction. On the basis of a newly developed method for quantitation and chiral analysis, the enantiomers of the five metabolites were determined in a great number of fermented foods. Whereas 2-methylbutanol occurred as pure (S)-enantiomer in nearly all samples, a ratio of almost 1:1 of (S)- and (R)-2-methylbutanal was found. These data are not in agreement with the literature suggesting the formation of 2-methylbutanol by an enzymatic reduction of 2-methylbutanal. Also, the enantiomeric distribution in 2-methylbutanoic acid was closer to that in 2-methylbutanol than to that found in 2-methylbutanal, suggesting that also the acid is probably not formed by oxidation of the aldehyde as previously proposed. Additional model studies with (S)-2-methylbutanal did not show a racemization under the conditions of food production or during workup of the sample for volatile analysis. Therefore, the results establish that different mechanisms might be responsible for the formation of aldehydes and acids from the parent amino acids in the Ehrlich pathway.

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