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103-58-2

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Basic Information
CAS No.: 103-58-2
Name: 3-PHENYLPROPYL ISOBUTYRATE
Article Data: 9
Molecular Structure:
Molecular Structure of 103-58-2 (3-PHENYLPROPYL ISOBUTYRATE)
Formula: C13H18 O2
Molecular Weight: 206.285
Synonyms: Isobutyric acid,3-phenylpropyl ester (7CI,8CI); 1-Propanol, 3-phenyl-, isobutyrate (8CI);3-Phenylpropyl isobutyrate; Hydrocinnamyl isobutyrate; NSC 404455; NSC 6039
EINECS: 203-125-0
Density: 0.979 g/mL at 25 °C(lit.)
Melting Point: -60 °C
Boiling Point: 291.6 °C at 760 mmHg
Flash Point: 114.5 °C
Solubility: insoluble in water; soluble in oils
Appearance: Colourless liquid, fruity-balsamic sweet odour
Safety: 24/25
PSA: 26.30000
LogP: 2.81840
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Chemistry

IUPAC Name: 3-phenylpropyl 2-methylpropanoate
Synonyms of Hydrocinnamyl isobutyrate (CAS NO.103-58-2): 3-Phenylpropyl 2-methylpropanoate ; 3-Phenylpropyl isobutyrate ; 3-Phenylpropyl isobutyrate (natural) ; 4-06-00-03201 (Beilstein Handbook Reference) ; BRN 2454387 ; EINECS 203-125-0 ; FEMA No. 2893 ; Hydrocinnamyl 2-methylpropanoate ; Isobutyric acid, 3-phenylpropyl ester ; NSC 404455 ; Phenylpropyl 2-methylpropanoate, beta- ; Phenylpropyl isobutyrate ; Propanoic acid, 2-methyl-, 3-phenylpropyl ester
CAS NO: 103-58-2
Molecular Formula of Hydrocinnamyl isobutyrate (CAS NO.103-58-2): C13H18O2 
Molecular Weight: 206.2808  
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 6
Polar Surface Area: 26.3 Å2
Index of Refraction: 1.493
Molar Refractivity: 60.69 cm3
Molar Volume: 208.6 cm3
Surface Tension: 34.2 dyne/cm
Density: 0.988 g/cm3
Flash Point: 114.5 °C
Enthalpy of Vaporization: 53.1 kJ/mol
Boiling Point: 291.6 °C at 760 mmHg
Vapour Pressure: 0.00193 mmHg at 25°C
Molecular Structure:

Uses

 Hydrocinnamyl isobutyrate (CAS NO.103-58-2) is used as a food additives.

Toxicity Data With Reference

1.    

skn-rbt 500 mg/24H

     FCTXAV    Food and Cosmetics Toxicology. 16 (1978),851.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Safety Statements of Hydrocinnamyl isobutyrate (CAS NO.103-58-2): 24/25 
S24/25: Avoid contact with skin and eyes.  
WGK Germany: 2
RTECS: NQ5440000
A skin irritant. When heated to decomposition it emits acrid smoke and fumes. See also ESTERS.