2-Methyl-2-propanyl propiolate

Basic Information

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CAS Number

13831-03-3

Molecular Formula

C7H10O2

Molecular Weight

116.16 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Physical Properties

Melting Point

18-20 °C

Boiling Point

53°C/27mmHg

Refractive Index

n20/D 1.418(lit.)

SMILES

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CC(C)(C)OC(=O)C#C

InChI

InChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3

InChIKey

XGTPDIIFEPTULX-UHFFFAOYSA-N

LogP

1.3479999999999999

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

154

Safety Information

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GHS Hazard Pictograms

H226

H315

H319

H335

Hazard Statement

H226 Flammable liquid and vapor
Flammable liquids

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 3.1 Class 3.1

Sensitiveness

Air Sensitive

Synonyms & References

English

tert-Butyl Propargylate
2-Propynoic acid, 1,1-dimethylethyl ester
Propynoic acid, t-butyl ester
J-007115
tert-Butyl propiolate #
AMY7048
CS-W013498
AKOS005259870
DTXSID50337479
tert-Butyl propiolate
SCHEMBL1060660
tert-Butyl propiolate, 98%
t-butyl propiolate
2-propynoic acid t-butylester
SY002105
FT-0645351
TERT-BUTYLPROPIOLATE
Propargylic Acid tert-Butyl Ester
EN300-212875
MFCD00060100
tert-butyl prop-2-ynoate
P1038
Propiolic acid tert-butyl ester
GS-3677
13831-03-3
BOC-acetylene
tert-Butyl acetylenecarboxylate
Propiolicacidbutylester
Propynoic acid tert-butyl ester
2-Propynoic acid,1,1-diMethylethyl ester
Propargylic Acid tert-Butyl Ester Propiolic Acid tert-Butyl Ester

MDL Number

MFCD00060100

Customs Code

2916190090

FAQ

What regulatory guidelines apply to 2-Methyl-2-propanyl propiolate (CAS: 13831-03-3)?

2-Methyl-2-propanyl propiolate (CAS: 13831-03-3) falls under several regulatory guidelines. It is classified as a hazardous substance under the Globally Harmonized System of Classification and Labelling of Chemicals (GHS), specifically as a flammable liquid and a skin irritant. In the European Union, it is regulated under REACH (Registration, Evaluation, Authorisation and Restriction of Chemicals), requiring registration and safety data sheets. FDA regulations apply to its use in pharmaceuticals, while EPA regulations govern its use and disposal in the United States.

Are there alternatives to 2-Methyl-2-propanyl propiolate (CAS: 13831-03-3) in synthesis?

There are several alternatives to 2-Methyl-2-proanyl propiolate (CAS: 13831-03-3) in synthesis, including other methyl propiolates or related esters. Common alternatives include 2-Propylpropiolate and 3-Methyl-2-butanoyl methyl propionate. These alternatives can offer similar functionalities with varying reactivity and physical properties, making them suitable for different synthetic routes.

What is the market or research trend for 2-Methyl-2-propanyl propiolate (CAS: 13831-03-3)?

The market for 2-Methyl-2-propanyl propiolate (CAS: 13831-03-3) is driven by its use in industries such as pharmaceuticals, agrochemicals, and organic synthesis. Recent research trends focus on its application in developing more efficient and environmentally friendly synthesis methods. The trend shows a growing interest in sustainable chemistry, which may lead to increased demand for 2-Methyl-2-propanyl propiolate as a versatile intermediate in various chemical processes.

How should waste containing 2-Methyl-2-propanyl propiolate (CAS: 13831-03-3) be handled?

Waste containing 2-Methyl-2-propanyl propiolate (CAS: 13831-03-3) should be handled with care due to its flammability and potential skin irritancy. It is recommended to collect waste in appropriate containers, seal them, and store them in a well-ventilated area away from heat and ignition sources. For disposal, consult a professional waste management service that specializes in hazardous waste. Proper labeling and documentation are essential to ensure compliance with local regulations and safety standards.