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24781-13-3

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Basic Information
CAS No.: 24781-13-3
Name: 3-phenylpropyl salicylate
Molecular Structure:
Molecular Structure of 24781-13-3 (3-phenylpropyl salicylate)
Formula: C16H16 O3
Molecular Weight: 256.301
Synonyms: Salicylicacid, 3-phenylpropyl ester (8CI); 1-Propanol, 3-phenyl-, salicylate (8CI);3-Phenylpropyl salicylate
Density: 1.167g/cm3
Boiling Point: 389.2°C at 760 mmHg
Flash Point: 160.9°C
Safety: Moderately toxic by parenteral route. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.
PSA: 46.53000
LogP: 3.18180
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Chemistry

Molecule structure of Salicylic acid, 3-phenylpropyl ester (CAS NO.24781-13-3) :

IUPAC Name: 3-phenylpropyl 2-hydroxybenzoate 
Molecular Weight: 256.29644 g/mol
Molecular Formula: C16H16O3 
Density: 1.167 g/cm3 
Boiling Point: 389.2 °C at 760 mmHg 
Flash Point: 160.9 °C
Index of Refraction: 1.586
Molar Refractivity: 73.66 cm3
Molar Volume: 219.4 cm3
Polarizability: 29.2×10-24 cm3
Surface Tension: 48.3 dyne/cm 
Enthalpy of Vaporization: 66.35 kJ/mol
Vapour Pressure: 1.29E-06 mmHg at 25 °C
XLogP3: 5.2
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 6
Tautomer Count: 4
Exact Mass: 256.109944
MonoIsotopic Mass: 256.109944
Topological Polar Surface Area: 46.5
Heavy Atom Count: 19
Complexity: 271
Canonical SMILES: C1=CC=C(C=C1)CCCOC(=O)C2=CC=CC=C2O
InChI: InChI=1S/C16H16O3/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,17H,6,9,12H2
InChIKey: GMHNYYKDPGWAJR-UHFFFAOYSA-N
EINECS of Salicylic acid, 3-phenylpropyl ester (CAS NO.24781-13-3) : 246-458-7

Toxicity Data With Reference

1.    

par-rbt LD50:4000 mg/kg

     CHTPBA    Chimica Therapeutica. 4 (1969),453.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Moderately toxic by parenteral route. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.

Specification

 Salicylic acid, 3-phenylpropyl ester (CAS NO.24781-13-3) is also called 3-Phenylpropyl salicylate ; BRN 2120148 ;
Propanol, 3-phenyl-, salicylate ; S 22 ; Benzoic acid, 2-hydroxy-, 3-phenylpropyl ester .