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68555-58-8

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Basic Information
CAS No.: 68555-58-8
Name: 3-methyl-2-butenyl salicylate
Molecular Structure:
Molecular Structure of 68555-58-8 (3-methyl-2-butenyl salicylate)
Formula: C12H14O3
Molecular Weight: 206.26
Synonyms: 2-BUTEN-1-OL,3-METHYL-,SALICYLATE;Benzoic acid,2-hydroxy-,3-methyl-2-butenyl ester;Prenyl salicylate;EINECS 271-434-8;3-Methyl-2-butenyl salicylate;
Density: 1.113g/cm3
Boiling Point: 305.4°C at 760 mmHg
Flash Point: 124.5°C
Solubility: 7.51mg/L at 20℃
Safety: Moderately toxic by ingestion. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 46.53000
LogP: 2.51520
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Chemistry

 Molecule structure of Prenyl salicylate (CAS NO.68555-58-8):

IUPAC Name: 3-Methylbut-2-enyl 2-hydroxybenzoate 
Molecular Weight: 206.23776 g/mol
Molecular Formula: C12H14O3
Density: 1.113 g/cm3 
Boiling Point: 305.4 °C at 760 mmHg 
Flash Point: 124.5 °C
Index of Refraction: 1.542
Molar Refractivity: 58.33 cm3
Molar Volume: 185.1 cm3
Polarizability: 23.12×10-24 cm3
Surface Tension: 41.3 dyne/cm 
Enthalpy of Vaporization: 56.76 kJ/mol
Vapour Pressure: 0.000457 mmHg at 25 °C
XLogP3: 3.2
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Tautomer Count: 4
Exact Mass: 206.094294
MonoIsotopic Mass: 206.094294
Topological Polar Surface Area: 46.5
Heavy Atom Count: 15
Complexity: 241
Canonical SMILES: CC(=CCOC(=O)C1=CC=CC=C1O)C
InChI: InChI=1S/C12H14O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-7,13H,8H2,1-2H3
InChIKey: MCAYDAOGSVHGEE-UHFFFAOYSA-N
EINECS of Prenyl salicylate (CAS NO.68555-58-8): 271-434-8

Toxicity Data With Reference

1.    

skn-rbt 500 mg/24H MOD

     FCTOD7    Food and Chemical Toxicology. 20 (1982),821.
2.    

orl-rat LD50:3200 mg/kg

     FCTOD7    Food and Chemical Toxicology. 20 (1982),821.
3.    

skn-rbt LD50:>5 g/kg

     FCTOD7    Food and Chemical Toxicology. 20 (1982),821.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Moderately toxic by ingestion. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 Prenyl salicylate (CAS NO.68555-58-8) is also named as 3-Methyl-2-butenyl salicylate ; Benzoic acid, 2-hydroxy-, 3-methyl-2-butenyl ester ; 2-Buten-1-ol, 3-methyl-, salicylate ; Benzoic acid, 2-hydroxy-, 3-methyl-2-buten-1-yl ester .