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Name	Citronellyl tiglate	EINECS	246-426-2
CAS No.	24717-85-9	Density	0.893 g/cm³
PSA	26.30000	LogP	4.26840
Solubility	385μg/L at 20℃	Melting Point	N/A
Formula	C₁₅H₂₆O₂	Boiling Point	313.5 °C at 760 mmHg
Molecular Weight	238.37	Flash Point	143.2 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	2-Butenoicacid, 2-methyl-, 3,7-dimethyl-6-octenyl ester, (2E)- (9CI);2-Butenoic acid,2-methyl-, 3,7-dimethyl-6-octenyl ester, (E)-;Crotonic acid, 2-methyl-,3,7-dimethyl-6-octenyl ester, (E)- (8CI);6-Octen-1-ol, 3,7-dimethyl-,2-methylcrotonate, (E)- (8CI);Tiglic acid citronellylester;

Citronellyl tiglate Chemical Properties

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

Citronellyl tiglate Toxicity Data With Reference

skn-rbt 500 mg/24H MOD

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

Citronellyl tiglate Consensus Reports

Reported in EPA TSCA Inventory.

Citronellyl tiglate Safety Profile

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

Citronellyl tiglate 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 .

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