Isoamyl benzoate

Basic Information

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CAS Number

94-46-2

Molecular Formula

C12H16O2

Molecular Weight

192.26 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

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Boiling Point

262°C

Density

0.99 g/mL at 25 °C

Flash Point

>230 °F

Refractive Index

n20/D 1.494(lit.)

SMILES

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CC(CCOC(=O)c1ccccc1)C

InChI

InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey

MLLAPOCBLWUFAP-UHFFFAOYSA-N

LogP

2.8895000000000017

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

169

Safety Information

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GHS Hazard Pictograms

H316

Hazard Statement

H316 Causes mild skin irritation
Skin corrosion/irritation

Synonyms & References

English

Isopentyl benzoate
Benzoic acid isoamyl ester
3-methyl-1-butanol benzoate
benzoic acid isopentyl ester
Isoamyl Benzoate
3-methylbutyl benzoate
Isoamyl-benzoate
3-methyl-1-butano benzoate
benzoic acid, isopentyl ester
Isopentyl alcohol, benzoate
1-Butanol, 3-methyl-, benzoate
1-(3-Methyl)butyl benzoate
3-Methyl-1-butyl benzoate
Benzoic acid, 1-(3-methyl)butyl ester
Benzoic acid, 3-methylbutyl ester
Isoamyl benzoate (natural)
1-Butanol, 3-methyl-, 1-benzoate
FEMA No. 2058
Isopentyl alcohol, benzoate (6CI,8CI)
0AY72CK43K
benzo
1-Butanol, 3-methyl-, benzoate (9CI)
Isopentyl alcohol, benzoate (6CI, 8CI)
3-Methylbutyl benzoate
iso-Amyl benzoate
iso-Pentyl benzoate
Isoamyl benzoate
NSC 9284
Benzoic Acid Isoamyl Ester
Isopentyl Benzoate

MDL Number

MFCD00026515

Customs Code

2916310090

FAQ

What regulatory guidelines apply to Isoamyl benzoate (CAS: 94-46-2)?

Isoamyl benzoate (CAS: 94-46-2) is classified as a skin and eye irritant under GHS. It is subject to REACH regulations in the European Union, requiring manufacturers and importers to register the substance if the annual tonnage exceeds 1 ton. The FDA lists it as a food additive, and the EPA regulates it as a pesticide ingredient. Proper labeling and documentation are required according to these regulations.

Are there alternatives to Isoamyl benzoate in synthesis?

Alternatives to Isoamyl benzoate include other esters such as ethyl benzoate and benzyl benzoate. Isomers like 2-phenylethyl benzoate can also be used. Common reagents in synthesis include benzoic acid and alcohols like amyl alcohol. These compounds can offer similar functionalities but with varying physical and chemical properties.

What is the market or research trend for Isoamyl benzoate (CAS: 94-46-2)?

The market for Isoamyl benzoate is stable, driven by its use in fragrances and flavorings. Research trends focus on developing sustainable production methods and exploring its potential in new applications such as personal care products and pharmaceuticals. Additionally, there is interest in understanding its biodegradability and environmental impact.

How should waste containing Isoamyl benzoate (CAS: 94-46-2) be handled?

Waste containing Isoamyl benzoate should be collected in appropriate containers and stored separately. Incineration is a common method for disposal, but professional waste disposal services are recommended to ensure compliance with environmental regulations. Proper handling includes wearing protective gear and following safety protocols to prevent spills and exposure. Environmental precautions include minimizing the release of volatile organic compounds into the atmosphere during disposal procedures.