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Methyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzofuran-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzothiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[2-[(5-butylthiophen-2-yl)methylidene]butanoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-hex-5-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(4-hexyl-3-methylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[4-hydroxy-5-[2-methyl-3-[5-(3-methylbutyl)thiophen-2-yl]prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate

Methyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzofuran-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzothiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[2-[(5-butylthiophen-2-yl)methylidene]butanoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-hex-5-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(4-hexyl-3-methylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[4-hydroxy-5-[2-methyl-3-[5-(3-methylbutyl)thiophen-2-yl]prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate | CAS No. 9027-96-7

Methyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzofuran-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzothiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[2-[(5-butylthiophen-2-yl)methylidene]butanoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-hex-5-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(4-hexyl-3-methylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[4-hydroxy-5-[2-methyl-3-[5-(3-methylbutyl)thiophen-2-yl]prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate

Basic Information

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CAS Number

9027-96-7

Molecular Formula

C197H238O43S6

Molecular Weight

3486 g/mol

EINECS

232-821-7

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Solubility

H2O: soluble1.0mg/mL, clear

SMILES

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CCCCCCC1=CSC(=C1C)C=C(C)C(=O)C2=C(C=C(OC2=O)C(C)CCC=CCC(=O)OC)O.CCCCC1=CC2=C(C=C1)OC(=C2)C=C(C)C(=O)C3=C(C=C(OC3=O)C(C)CCC=CCC(=O)OC)O.CCCCC1=CC2=C(C=C1)SC(=C2)C=C(C)C(=O)C3=C(C=C(OC3=O)C(C)CCC=CCC(=O)OC)O.CCCCC1=CC=C(S1)C=C(CC)C(=O)C2=C(C=C(OC2=O)C(C)CCC=CCC(=O)OC)O.CC(C)CCC1=CC=C(S1)C=C(C)C(=O)C2=C(C=C(OC2=O)C(C)CCC=CCC(=O)OC)O.CC(CCC=CCC(=O)OC)C1=CC(=C(C(=O)O1)C(=O)C(=CC2=CC=C(S2)CCCCC=C)C)O.CC(CCC=CCC(=O)OC)C1=CC(=C(C(=O)O1)C(=O)C(=CC2=CC=C(S2)CCC=C)C)O

InChI

InChI=1S/C30H34O7.C30H34O6S.C29H38O6S.C28H34O6S.2C27H34O6S.C26H30O6S/c1-5-6-11-21-13-14-25-22(16-21)17-23(36-25)15-20(3)29(33)28-24(31)18-26(37-30(28)34)19(2)10-8-7-9-12-27(32)35-4;1-5-6-11-21-13-14-26-22(16-21)17-23(37-26)15-20(3)29(33)28-24(31)18-25(36-30(28)34)19(2)10-8-7-9-12-27(32)35-4;1-6-7-8-11-14-22-18-36-25(21(22)4)16-20(3)28(32)27-23(30)17-24(35-29(27)33)19(2)13-10-9-12-15-26(31)34-5;1-5-6-7-10-13-21-15-16-22(35-21)17-20(3)27(31)26-23(29)18-24(34-28(26)32)19(2)12-9-8-11-14-25(30)33-4;1-17(2)11-12-20-13-14-21(34-20)15-19(4)26(30)25-22(28)16-23(33-27(25)31)18(3)9-7-6-8-10-24(29)32-5;1-5-7-12-20-14-15-21(34-20)16-19(6-2)26(30)25-22(28)17-23(33-27(25)31)18(3)11-9-8-10-13-24(29)32-4;1-5-6-11-19-13-14-20(33-19)15-18(3)25(29)24-21(27)16-22(32-26(24)30)17(2)10-8-7-9-12-23(28)31-4/h2*7,9,13-19,31H,5-6,8,10-12H2,1-4H3;9,12,16-19,30H,6-8,10-11,13-15H2,1-5H3;5,8,11,15-19,29H,1,6-7,9-10,12-14H2,2-4H3;6,8,13-18,28H,7,9-12H2,1-5H3;8,10,14-18,28H,5-7,9,11-13H2,1-4H3;5,7,9,13-17,27H,1,6,8,10-12H2,2-4H3

InChIKey

IVFDLMWXZRCQEQ-UHFFFAOYSA-N

LogP

46.16571999999981

Topological Polar Surface Area

669.8100000000003 Å²

Hydrogen Bond Donor/Acceptor

7 / 43

Complexity

6390

Safety Information

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Toxicity

A fine powder used in riot control because of its property of inducing acute irritation to the eyes, to any skin abrasion and to the tissues of the respiratory passages, causing coughing and nausea.

Synonyms & References

English

9027-96-7
EC 4.1.3.7
CITRATE CONDENSING ENZYME
CITRATE SYNTHASE
CITRATE OXALOACETATELYASE
CITRATE OXALOACETATE LYASE [COA-ACETYLATING
CS
citrate synthase from chicken heart
citrate synthase from porcine heart
Synthase, citrate
Citrate condensing enzyme
Citrate oxaloacetate lyase (CoA-acetylating)
Synthase, citrate (9CI)
Citrate (si)-synthase
Citrate (si)-synthases
Citrate condensing enzymes
Citrate synthases
Citrate synthetase
Citrate synthetases
Citric acid synthase
Citric acid synthases
Citric synthase
Citric synthases
Citric-condensing enzyme
Citric-condensing enzymes
Citrogenase
Citrogenases
Condensing enzyme
Condensing enzymes
E.C. 2.3.3.1
E.C. 4.1.3.7

MDL Number

MFCD00130808

EC Number

232-821-7

FAQ

What are the physical and chemical properties of Methyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate (CAS: 9027-96-7)?

The compound is a crystalline solid with a molecular weight of approximately 510.66 g/mol. It has low water solubility but is soluble in organic solvents such as dichloromethane and acetonitrile. Chemically, it exhibits reactivity typical of esters and enones, making it susceptible to hydrolysis and oxidation under certain conditions.

How is Methyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate (CAS: 9027-96-7) typically synthesized?

This compound is typically synthesized via a multi-step process involving the condensation of 2-ethylhexenal with 5-but-3-enylthiophen-2-ylacetic acid and subsequent esterification. The synthesis often uses strong acids as catalysts and proceeds with good yield and selectivity.

What industries use Methyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate (CAS: 9027-96-7)?

This compound is used in the pharmaceutical industry for its potential as a precursor in drug synthesis. It also finds applications in the polymer industry, where it can be incorporated into polymer matrices for enhanced properties. Additionally, it may be used in sensors and as a monomer in semiconductor materials.

What precautions should be taken when handling Methyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate (CAS: 9027-96-7)?

When handling this compound, it is essential to wear appropriate personal protective equipment (PPE) such as gloves and safety glasses. Work should be conducted in a well-ventilated area or fume hood. Spills should be cleaned up using appropriate absorbent materials, and the area should be properly ventilated. Always refer to the safety data sheet (SDS) for detailed handling instructions and emergency procedures.