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METHYL 2-NONYNOATE is a liquid with a characteristic violet-like odor and a sweet taste reminiscent of fresh peach, unripe banana, and cucumber peel. It may be prepared from 2-octene by way of 1-octyne and octyne carboxylic acid.

111-80-8

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111-80-8 Usage

Uses

Used in Perfumery Industry:
METHYL 2-NONYNOATE is used as a fragrance ingredient for its violet-leaf-like odor. It is commonly used in perfume compositions to provide a unique and pleasant scent.
Used in Flavor Industry:
METHYL 2-NONYNOATE is used as a flavoring agent for its sweet taste reminiscent of fresh peach, unripe banana, and cucumber peel. It can be used to enhance the flavor of various food products and beverages.

Preparation

From 2-octene by way of 1-octyne and octyne carboxylic acid.

Synthesis Reference(s)

The Journal of Organic Chemistry, 54, p. 1831, 1989 DOI: 10.1021/jo00269a017Tetrahedron Letters, 24, p. 5181, 1983 DOI: 10.1016/S0040-4039(00)88391-4

Contact allergens

This perfumed molecule is related to methyl heptine carbonate. Cross-reactivity is frequent.

Check Digit Verification of cas no

The CAS Registry Mumber 111-80-8 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 1,1 and 1 respectively; the second part has 2 digits, 8 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 111-80:
(5*1)+(4*1)+(3*1)+(2*8)+(1*0)=28
28 % 10 = 8
So 111-80-8 is a valid CAS Registry Number.
InChI:InChI=1/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3

111-80-8 Well-known Company Product Price

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  • Alfa Aesar

  • (B21409)  Methyl 2-nonynoate, 98%   

  • 111-80-8

  • 25g

  • 629.0CNY

  • Detail
  • Alfa Aesar

  • (B21409)  Methyl 2-nonynoate, 98%   

  • 111-80-8

  • 100g

  • 2007.0CNY

  • Detail
  • Alfa Aesar

  • (B21409)  Methyl 2-nonynoate, 98%   

  • 111-80-8

  • 500g

  • 8042.0CNY

  • Detail

111-80-8SDS

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 methyl non-2-ynoate

1.2 Other means of identification

Product number -
Other names 2-Nonynoic acid, methyl ester

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Fragrances
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:111-80-8 SDS

111-80-8Relevant academic research and scientific papers

Electrochemical selective incorporation of CO2 into terminal alkynes and diynes

Ko?ster, Frank,Dinjus, Erkhardt,Din?ach, Elisabet

, p. 2507 - 2511 (2001)

Electrochemical incorporation of CO2 into terminal alkynes and diynes on silver cathodes occurred selectively, to afford monocarboxylic acid derivatives in good yields. The electrolyses were carried out in one-compartment cells fitted with magnesium anodes, under mild conditions.

Cobalt(III)-Catalyzed Construction of Benzofurans, Benzofuranones and One-Pot Orthogonal C?H Functionalizations to Access Polysubstituted Benzofurans

Bera, Sourav Sekhar,Debbarma, Suvankar,Jana, Sripati,Maji, Modhu Sudan

supporting information, p. 2204 - 2210 (2018/06/07)

Benzofuran and benzofuranone derivatives have been synthesized through exclusive 5-exo-dig intramolecular hydroarylation using the amide-directed, cost-effective, high-valent Cp*CoIII-catalytic system. Challenging one-pot, orthogonal C?H functionalizations using two different electrophiles are also reported to afford polysubstituted benzofurans. Several valuable functional group interconversions along with removal of the amide directing group provide a route to access several diversely functionalized benzofurans. The mechanistic study suggests a reversible cobaltation step is operative here. (Figure presented.).

Understanding the mechanism of transition metal-free: Anti addition to alkynes: The selenoboration case

García-López, Diego,Civit, Marc G.,Vogels, Christopher M.,Ricart, Josep M.,Westcott, Stephen A.,Fernández, Elena,Carbó, Jorge J.

, p. 3617 - 3628 (2018/07/29)

The stereoselective anti-addition of selenoboranes to α,β-acetylenic esters and amides was achieved in a transition metal-free context using catalytic amounts of PCy3. The reaction provides anti-3,4-selenoboration with concomitant delivery of α-vinyl selenides by protodeboronation with MeOH. Interestingly, in the absence of phosphine the selenoboration switches towards the formation of β-vinyl selenides. Theoretical calculations rationalize the regio- and stereoselectivity of the reaction by discovering a new mechanism for the anti-3,4-selenoboration. While the selenoborane is activated via the "push-pull" effect of B, the phosphine interacts with the β position of the alkynoate switching the polarity of the triple bond and favoring 1,3-selenoboration which provides the α-addition of the selenyl group. Then, the autocatalytic action of a second selenoborane reagent, which coordinates to the phosphorus ylide intermediate, determines the stereoselectivity and completes the catalytic process. Finally, the comparison of selenoborane reagents with diboranes and silaboranes, which have exhibited analogous reactivity, shows that the selenium moiety has a larger nucleophilic character favoring the performance of the reaction under mild conditions.

Copper-Catalyzed Domino Synthesis of Benzo[4,5]imidazo[1,2-a]pyrimidin-4(10H)-ones using Cyanamide as a Building Block

Lou, Zhenbang,Wu, Xudong,Yang, Haijun,Zhu, Changjin,Fu, Hua

supporting information, p. 3961 - 3968 (2016/01/25)

An efficient and practical copper-catalyzed domino synthesis of benzo[4,5]imidazo[1,2-a]pyrimidin-4(10H)-ones has been developed. The protocol uses N-(2-halophenyl)-3-alkylpropiolamides and cyanamide as the starting materials, inexpensive copper(I) iodide and pipecolinic acid as the catalyst and ligand, and the corresponding products were obtained in moderate to good yields.

CuI/Pd0 cooperative dual catalysis: Tunable stereoselective construction of tetra-substituted alkenes

Vercruysse, Sebastien,Cornelissen, Loic,Nahra, Fady,Collard, Laurent,Riant, Olivier

supporting information, p. 1834 - 1838 (2014/03/21)

This paper describes a tunable and stereoselective dual catalytic system that uses copper and palladium reagents. This cooperative silylcupration and palladium-catalyzed allylation readily affords trisubstituted alkenylsilanes. Fine-tuning the reaction conditions allows selective access to one stereoisomer over the other. This new methodology tolerates different substituents on both coupling partners with high levels of stereoselectivity. The one-pot reaction involving a CuI/Pd0 cooperative dual catalyst directly addresses the need to develop more time-efficient and less-wasteful synthetic pathways.

Copper(II)-catalyzed silylation of activated alkynes in water: Diastereodivergent access to E- or Z-β-silyl-α,β-unsaturated carbonyl and carboxyl compounds

Calderone, Joseph A.,Santos, Webster L.

supporting information, p. 4154 - 4158 (2014/05/06)

Copper(II)-catalyzed silylation of substituted alkynylcarbonyl compounds was investigated. Through the activation of Me2PhSiBpin in water at room temperature and open atmosphere, vinylsilanes conjugated to carbonyl groups are synthesized in high yield. A surprising diastereodivergent access to olefin geometry was discovered using a silyl conjugate addition strategy: aldehydes and ketones were Z selective while esters and amides were exclusively transformed into the E products. Dial a diastereomer: The title reaction proceeds through the activation of Me2PhSiBpin in water at room temperature and open atmosphere to produce high yields of vinylsilanes conjugated to carbonyl groups. A surprising diastereodivergent access to olefin geometry was discovered using this silyl conjugate addition strategy: aldehydes were Z selective while esters and amides exclusively delivered the E-configured products.

Stereoselective silylcupration of conjugated alkynes in water at room temperature

Linstadt, Roscoe T. H.,Peterson, Carl A.,Lippincott, Daniel J.,Jette, Carina I.,Lipshutz, Bruce H.

supporting information, p. 4159 - 4163 (2014/05/06)

Micellar catalysis enables copper-catalyzed silylcupration of a variety of electron-deficient alkynes, thereby providing access to isomerically pure E- or Z-β-silyl-substituted carbonyl derivatives. These reactions take place in minutes, afford high yields and stereoselectivity, and are especially tolerant of functional groups present in the substrates. The aqueous reaction medium has been successfully recycled several times, and a substrate/catalyst ratio of 10,000:1 has been documented for this methodology. Fast, cheap, and green: Micellar catalysis enables the selective construction of a variety β-silyl-substituted carbonyl derivatives under mild aqueous conditions. The reaction is catalyzed by low levels of CuI, is compatible with numerous electron-withdrawing groups, affords high yields, and provides opportunities for scale-up and recycling of the reaction medium. The environmental impact, as measured by E Factors, is very low.

PROCESS FOR PREPARING A PROPIOLIC ACID OR A DERIVATIVE THEREOF

-

Paragraph 0138, (2014/02/15)

The invention relates to a process for preparing a propiolic acid or a derivative thereof by reacting a terminal alkyne with carbon dioxide, which comprises performing the reaction in the presence of a base and a copper complex, especially a copper (I) complex having at least one ligand, at least one of the ligands of the copper complex being selected from monodentate ligands which have an aminic or iminic nitrogen atom capable of coordination with copper, and polydentate ligands having at least two atoms or atom groups which are capable of simultaneous coordination with copper and are selected from nitrogen, oxygen, sulfur, phosphorus and carbene carbon.

A palladium nanoparticle-nanomicelle combination for the stereo-selective semihydrogenation of alkynes in water at room temperature

Slack, Eric D.,Gabriel, Christopher M.,Lipshutz, Bruce H.

supporting information, p. 14051 - 14054 (2015/02/19)

The addition of NaBH4 to Pd(OAc) 2 in water containing nanomicelles leads to the generation of H2 and Pd nanoparticles. Subsequent reduction of disubstituted alkynes affords Z-alkenes in high yields. These reactions are general, take place in water at ambient temperatures, and offer recycling of the aqueous reaction mixture along with low overall E Factors.

A new strategy for the synthesis of chiral β-alkynyl esters via sequential palladium and copper catalysis

Trost, Barry M.,Taft, Benjamin R.,Masters, James T.,Lumb, Jean-Philip

supporting information; experimental part, p. 8502 - 8505 (2011/07/08)

A new strategy for the synthesis of chiral β-alkynyl esters which relies on sequential Pd and Cu catalysis is reported. Terminal alkynes bearing aryl, alkyl, and silyl groups can be employed without prior activation yielding a wide range of important chiral building blocks. The reaction sequence utilizes a robust Pd(II)-catalyzed hydroalkynylation of ynoates with terminal alkynes providing geometrically pure ynenoates which are readily reduced by CuH. In contrast to previous reports, where additions to ynenoates proceed with marginal preference for the 1,6-pathway, this conjugate reduction occurs with high 1,4-selectivity yielding β-alkynyl esters with excellent levels of enantioselectivity. Importantly, the method tolerates a wide range of functionality, including allylic carbonates and carbamates, and thus allows for rapid elaboration of the β-alkynyl esters into a variety of chiral, substituted heterocycles.

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