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68039-38-3

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Basic Information
CAS No.: 68039-38-3
Name: CITRONELLYL TIGLATE
Article Data: 1
Molecular Structure:
Molecular Structure of 68039-38-3 (CITRONELLYL TIGLATE)
Formula: C14H24O2
Molecular Weight: 224.343
Density: 0.903 g/mL at 25 °C(lit.)
Boiling Point: 144-145 °C9 mm Hg(lit.)
Flash Point: >230 °F
Safety: A skin irritant. See also ESTERS. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 26.30000
LogP: 4.26840
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Chemistry

Molecule structure of Citronellyl tiglate (CAS NO.68039-38-3):

IUPAC Name: 3,7-Dimethyloct-6-enyl (E)-but-2-enoate 
Molecular Weight: 224.33916 g/mol
Molecular Formula: C14H24O2 
Density: 0.895 g/cm3 
Boiling Point: 297.2 °C at 760 mmHg 
Flash Point: 134.5 °C
Index of Refraction: 1.459
Molar Refractivity: 68.6 cm3
Molar Volume: 250.5 cm3
Polarizability: 27.19×10-24 cm3
Surface Tension: 29.1 dyne/cm 
Enthalpy of Vaporization: 53.7 kJ/mol
Vapour Pressure: 0.00137 mmHg at 25 °C
XLogP3-AA: 4.6
H-Bond Acceptor: 2
Rotatable Bond Count: 8
Exact Mass: 224.17763
MonoIsotopic Mass: 224.17763
Topological Polar Surface Area: 26.3
Heavy Atom Count: 16
Complexity: 248
Canonical SMILES: CC=CC(=O)OCCC(C)CCC=C(C)C
Isomeric SMILES: C/C=C/C(=O)OCCC(C)CCC=C(C)C
InChI: InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,7-8,13H,6,9-11H2,1-4H3/b7-5+
InChIKey: MYGZJMACIRJNPL-FNORWQNLSA-N
Classification Code of Citronellyl tiglate (CAS NO.68039-38-3): Skin / Eye Irritant

Toxicity Data With Reference

1.    

skn-rbt 500 mg/24H MOD

     FCTXAV    Food and Cosmetics Toxicology. 14 (1976),725.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

A skin irritant. See also ESTERS. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 Citronellyl tiglate (CAS NO.68039-38-3) is also named as 2-Butenoic acid, 3,7-dimethyl-6-octenyl ester ; Citronellyl crotonate ; EINECS 268-254-7 ; 2-Butenoic acid, 3,7-dimethyl-6-octen-1-yl ester ; 2-Butenoic acid, 3,7-dimethyl-6-octenyl ester ; 3,7-Dimethyl-6-octenyl 2-butenoate ; 6-Octen-1-ol, 3,7-dimethyl-, crotonate .