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2052-15-5

Basic Information
CAS No.: 2052-15-5
Name: Pentanoic acid, 4-oxo-,butyl ester
Molecular Structure:
Molecular Structure of 2052-15-5 (Pentanoic acid, 4-oxo-,butyl ester)
Formula: C9H16O3
Molecular Weight: 172.22
Synonyms: Levulinicacid, butyl ester (6CI,7CI,8CI);4-Ketopentanoic acid butyl ester;Butyl4-oxopentanoate;NSC 78451;n-Butyl levulinate;
EINECS: 218-143-4
Density: 0.969 g/cm3
Melting Point:
Boiling Point: 240.3 °C at 760 mmHg
Flash Point: 98 °C
Solubility: Slightly soluble in water.
Appearance: Clear yellow to orange-brown liquid
Hazard Symbols: IrritantXi
Risk Codes:
Safety: 24/25
Transport Information:
PSA: 43.37000
LogP: 1.69890
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    2052-15-5

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Chemistry

Molecular Formula: C9H16O3
Molar mass: 172.2215 g/mol
EINECS: 218-143-4
Density: 0.969 g/cm3
Flash Point: 98 °C
Index of Refraction: 1.426
Boiling Point: 240.3 °C at 760 mmHg
Vapour Pressure: 0.0382 mmHg at 25°C
Appearance: Clear yellow to orange, brown liquid
Solubility: Slightly soluble in water, soluble in oil, ethanol, ether, chloroform and other organic solvents
Product categories: Pharmaceutical Intermediates;Carbonyl Compounds;Flavors and Fragrances;Alphabetical Listings
Structure of Butyl levulinate (2052-15-5):

XLogP3-AA: 1
H-Bond Donor: 0
H-Bond Acceptor: 3
IUPAC Name: Butyl 4-oxopentanoate
Canonical SMILES: CCCCOC(=O)CCC(=O)C
InChI: InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3 
InChIKey: ISBWNEKJSSLXOD-UHFFFAOYSA-N

Production

In the presence of HCl, this product can be derived from the levulinic acid with n-butanol by esterification.

Toxicity Data With Reference

1.    

skn-rbt 500 mg/24H MLD

    FCTOD7    Food and Chemical Toxicology. 21 (1983),655.
2.    

orl-rat LD50:>5 g/kg

    FCTOD7    Food and Chemical Toxicology. 21 (1983),655.
3.    

skn-rbt LD50:>5 g/kg

    FCTOD7    Food and Chemical Toxicology. 21 (1983),655.

Carcinogenicity of Butyl levulinate (2052-15-5) hasn't been listed as a carcinogen by NTP, IARC,ACGIH, or CA Prop 65. And its toxicological properties have not been fully investigated.You can see actual entry in RTECS for complete information.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Low toxicity by ingestion and skin contact. A skin irritant. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

 Butyl levulinate (2052-15-5) also can be called Butyl levulinate ; Butyl 4-oxopentanoate  ; Butyl 4-ketovalerate ; Pentanoic acid, 4-oxo-, butyl ester ; butyl 4-oxopentanoate .
It is used for food spice and is hazardous,so the first aid measures and others should be known.Such as: When on the skin: first,should  flush skin with plenty of water immediatelyfor at least 15 minutes while removing contaminated clothing. Secondly,Get shoesmedical aid . Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids.Then get medical aid soon.While ,it's Inhaled: Remove from exposure and move to fresh air immediately. Then you have the ingesting of the product : Wash mouth out with water,and get medical aid immediately.
In addition, Butyl levulinate (2052-15-5) is not compatible with strong oxidizing agents and strong bases, and you must not take it with incompatible materials. And also prevent it to broken down into hazardous decomposition products: carbon dioxide,carbon monoxide.