Propyl hexanoate

Basic Information

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CAS Number

626-77-7

Molecular Formula

C9H18O2

Molecular Weight

158.24 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 Physical Properties

Melting Point

-69°C

Boiling Point

187°C

Density

0.867

Flash Point

125 ºF

Refractive Index

1.412

SMILES

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CCCCCC(=O)OCCC

InChI

InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3

InChIKey

HTUIWRWYYVBCFT-UHFFFAOYSA-N

LogP

2.5199000000000007

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

99.7

Safety Information

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GHS Hazard Pictograms

H226

Hazard Statement

H226 Flammable liquid and vapor
Flammable liquids

Hazard Class

Class 3.2 Class 3.2

Synonyms & References

English

caproic acid propyl ester grade I
n-Propyl hexanoate
CAPROIC ACID PROPYL ESTER
FEMA 2949
PROPYL HEXANOATE
PROPYL CAPROATE
N-PROPYL CAPROATE
N-PROPYL N-CAPROATE
NATURAL PROPYL HEXANOATE
Hexanoic Acid Propyl Ester
Hexanoic acid, propyl ester
propionyl hexanoate
n-Propyl n-hexanoate
30A840S94U
Propyl hexanoate (natural)
FEMA No. 2949
n-propyl hexanoaten
Hexanoic acid propyl
Nat. Propyl Hexanoate
Caproic acid propylester
caproyl acid propyl ester
Hexanoic acid, propylester
KSC492I3R
Caproic acid propyl ester
Propyl caproate

MDL Number

MFCD00053803

Customs Code

29159000

FAQ

What regulatory guidelines apply to Propyl hexanoate (CAS: 626-77-7)?

Propyl hexanoate (CAS: 626-77-7) is classified under the GHS system as a flammable liquid category 3. It is subject to REACH regulations in the EU, requiring manufacturers and importers to register substances if they meet the criteria. FDA and EPA have specific labeling and reporting requirements for this compound, including safety data sheets (SDS) and registration under TSCA in the US.

Are there alternatives to Propyl hexanoate (CAS: 626-77-7) in synthesis?

Yes, there are several alternatives to Propyl hexanoate (CAS: 626-77-7) in synthesis, including other esters such as Butyl hexanoate and Ethyl hexanoate. Isomers like 2-Propyl hexanoate can also be used, along with other esters like methyl hexanoate. These alternatives offer similar functional properties but may have different odor profiles and solubility characteristics.

What is the market or research trend for Propyl hexanoate (CAS: 626-77-7)?

The market for Propyl hexanoate (CAS: 626-77-7) is growing due to its use in flavoring agents and perfumes. Research trends are focusing on developing more sustainable and environmentally friendly production methods, such as biocatalytic synthesis. Demand is also increasing in the food and beverage industry as a natural flavoring agent. However, there is a trend towards reducing the use of hexanoates due to health concerns, leading to a focus on finding safer alternatives.

How should waste containing Propyl hexanoate (CAS: 626-77-7) be handled?

Waste containing Propyl hexanoate (CAS: 626-77-7) should be collected in a closed container and disposed of by a professional hazardous waste disposal service. Proper incineration or chemical treatment is necessary to ensure complete degradation. Environmental protection precautions include ensuring that waste does not enter sewers or water bodies. It is important to follow local regulations and guidelines for hazardous waste disposal to prevent environmental contamination and ensure safety.