(3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate

Basic Information

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CAS Number

849762-24-9

Molecular Formula

C12H14O4

Molecular Weight

222.24 g/mol

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

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Boiling Point

314.4°C at 760 mmHg

Density

1.16

Flash Point

136.2°C

Refractive Index

1.504

SMILES

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CC(C)CC(OCC1=CC(C=CC1=O)=O)=O

InChI

InChI=1S/C12H14O4/c1-8(2)5-12(15)16-7-9-6-10(13)3-4-11(9)14/h3-4,6,8H,5,7H2,1-2H3

InChIKey

JVMUMZYOAWLJQW-UHFFFAOYSA-N

LogP

1.2101

Topological Polar Surface Area

60.440000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

375

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

(3,6-Dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate
(3,6-dioxocyclohexa-1,4-dienyl)methyl 3-methylbutanoate
Blattellaquinone
Butanoicacid, 3-methyl-, (3,6-dioxo-1,4-cyclohexadien-1-yl)methyl ester
gentisyl quinone isovalerate
AB0026996
AX8117461
W8769
ST24026198
2-(3-Methylbutanoyloxymethyl)-1,4-benzoquinone
Q804386

MDL Number

MFCD08752330

Customs Code

2915900090

FAQ

What regulatory guidelines apply to (3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate (CAS: 849762-24-9)?

Regulatory guidelines for (3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate (CAS: 849762-24-9) include GHS classification, REACH regulations, and FDA/EPA requirements. Under GHS, it may be classified as a flammable liquid. REACH requires manufacturers to report the substance’s properties and potential health and environmental impacts. FDA regulations may apply for its use in food-related applications. EPA guidelines will be relevant for its use in agricultural or industrial settings.

Are there alternatives to (3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate (CAS: 849762-24-9) in synthesis?

Alternatives to (3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate (CAS: 849762-24-9) in synthesis include similar esters or ketones with different substituents. Common alternatives include methyl butanoate and ethyl butanoate. Isomers and analogs, such as (3,6-dioxo-1,4-cyclohexadien-1-yl)methyl 3-ethylbutanoate, can also be considered. Substituted butanoates and aliphatic esters are often used as precursors in organic synthesis.

What is the market or research trend for (3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate (CAS: 849762-24-9)?

The market for (3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate (CAS: 849762-24-9) is driven by its use in pharmaceuticals, cosmetics, and fragrances. Research trends focus on its potential as a synthetic intermediate and its role in developing new chemical compounds. Emerging research also explores its environmental impact and safer alternatives. Market trends indicate growing demand in the cosmetics industry, with a focus on sustainable and biodegradable products.

How should waste containing (3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate (CAS: 849762-24-9) be handled?

Waste containing (3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate (CAS: 849762-24-9) should be collected in appropriate containers and disposed of through professional waste disposal services. Incineration is a common method for disposing of organic waste, but ensure it is conducted in a controlled environment to minimize environmental impact. Environmental protection precautions include proper labeling and segregation of hazardous waste. Always follow local and international regulations for waste management and disposal.