2-Octanyl cyanoacetate

Basic Information

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CAS Number

52688-08-1

Molecular Formula

C11H19NO2

Molecular Weight

186.3 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

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

SMILES

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

InChI

InChI=1S/C11H19NO2/c1-3-4-5-6-7-10(2)14-11(13)8-9-12/h10H,3-8H2,1-2H3

InChIKey

UHQCFCZBVFECRZ-UHFFFAOYSA-N

LogP

3.2985000000000024

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

205

Safety Information

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Hazard Statement

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

Synonyms & References

English

Cyanoacetic acid 1-methylheptyl ester
2-Octyl cyanoacetate
2-OCTYLCYANOACETATE
BCP26672
AS-12633
SY102489
MFCD00236390
2-Octyl 2-Cyanoacetate
FT-0613247
EC 610-886-6
Octan-2-yl cyanoacetate
NS00003541
1-Methylheptyl cyanoacetate
Acetic acid, 2-cyano-,1-methylheptyl ester
DTXSID20967126
SCHEMBL2424838
52688-08-1
A15621
octan-2-yl 2-cyanoacetate
AKOS006273072
F11446
UHQCFCZBVFECRZ-UHFFFAOYSA-N
Acetic acid, cyano-, 1-methylheptyl ester
CS-0152305
octan-2-yl2-cyanoacetate
Octan-2-yl 2-cyanoacetate
2-OCTYL CYANOACETATE
2-OCYA
sec-Octyl cyanoacetate
Cyanoacetic acid isooctyl ester
1-methylheptyl 2-cyanoacetate

MDL Number

MFCD00236390

Customs Code

2926909090

FAQ

What regulatory guidelines apply to 2-Octanyl cyanoacetate (CAS: 52688-08-1)?

2-Octanyl cyanoacetate (CAS: 52688-08-1) is regulated under the Globally Harmonized System of Classification and Labelling of Chemicals (GHS) and is classified as a skin and eye irritant. In the European Union, it falls under the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH) regulations. For the United States, the Food and Drug Administration (FDA) and Environmental Protection Agency (EPA) have specific requirements for its use and disposal.

Are there alternatives to 2-Octanyl cyanoacetate (CAS: 52688-08-1) in synthesis?

In synthesis, 2-Octanyl cyanoacetate (CAS: 52688-08-1) can be replaced by similar compounds such as 2-Nonanoyl cyanoacetate or 2-Decanoyl cyanoacetate. Other alternatives include using different functional groups or substituents that can serve a similar role in the reaction, depending on the specific application and desired properties of the final product.

What is the market or research trend for 2-Octanyl cyanoacetate (CAS: 52688-08-1)?

The market for 2-Octanyl cyanoacetate (CAS: 52688-08-1) is growing due to its use as a flavor enhancer and its potential in the cosmetic industry. Research trends are focusing on its safety profile, applications in food and personal care products, and exploring its use in new formulations. The increasing demand for natural and customized flavors is driving the interest in this compound.

How should waste containing 2-Octanyl cyanoacetate (CAS: 52688-08-1) be handled?

Waste containing 2-Octanyl cyanoacetate (CAS: 52688-08-1) should be collected in appropriate containers and disposed of through professional waste disposal services. Incineration is a common method, provided it complies with local environmental regulations. Environmental protection measures include minimizing emissions and ensuring the waste is properly labeled and handled to prevent contamination of soil and water sources.