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Basic Information
CAS No.: 7774-65-4
Name: Terpinyl isobutyrate
Article Data: 5
Molecular Structure:
Molecular Structure of 7774-65-4 (Terpinyl isobutyrate)
Formula: C14H24 O2
Molecular Weight: 224.343
Synonyms: a-Terpinyl isobutyrate
EINECS: 231-878-5
Density: 0.943 g/mL at 25 °C(lit.)
Melting Point: 132ºC
Boiling Point: 272.5 °C at 760 mmHg
Flash Point: 85.6 °C
Solubility: insoluble in water; soluble in alcohols and oils
Appearance: clear, colourless liquid
Safety: Low toxicity by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 26.30000
LogP: 3.71060
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    Product Name: TERPINYL ISOBUTYRATE CAS: 7774-65-4 MF: C14H24O2 MW: 224.34 EINECS: 231-878-5 Mol File: 7774-65-4.mol TERPINYL ISOBUTYRATE Structure TERPINYL ISOBUTYRATE Chemical Properties Boiling point 242 °C(lit.) densi

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Chemistry

Molecule structure of Terpinyl isobutyrate (CAS NO.7774-65-4):

IUPAC Name: 2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate 
Molecular Weight: 224.33916 g/mol
Molecular Formula: C14H24O2 
Density: 0.945 g/cm3 
Boiling Point: 272.5 °C at 760 mmHg 
Flash Point: 85.6 °C
Index of Refraction: 1.466
Molar Refractivity: 65.8 cm3
Molar Volume: 237.3 cm3
Polarizability: 26.08×10-24 cm3
Surface Tension: 31.6 dyne/cm 
Enthalpy of Vaporization: 51.08 kJ/mol
Vapour Pressure: 0.00607 mmHg at 25 °C 
XLogP3-AA: 3.5
H-Bond Acceptor: 2
Rotatable Bond Count: 4
Exact Mass: 224.17763
MonoIsotopic Mass: 224.17763
Topological Polar Surface Area: 26.3
Heavy Atom Count: 16
Complexity: 287
Canonical SMILES: CC1=CCC(CC1)C(C)(C)OC(=O)C(C)C
InChI: InChI=1S/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3
InChIKey: SMQUXKIIXFOJKI-UHFFFAOYSA-N
EINECS of Terpinyl isobutyrate (CAS NO.7774-65-4): 231-878-5

Toxicity Data With Reference

1.    

orl-rat LD50:>5 g/kg

     FCTOD7    Food and Chemical Toxicology. 26 (1988),409.
2.    

skn-rbt LD50:>5 g/kg

     FCTOD7    Food and Chemical Toxicology. 26 (1988),409.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Low toxicity by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
WGK Germany: 2
RTECS: UA2470450

Specification

 Terpinyl isobutyrate (CAS NO.7774-65-4) is also called 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 2-
methylpropanoate ; 2-06-00-00067 (Beilstein Handbook Reference) ; 2-Methylpropanoic acid 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester ; BRN 3129659 ; FEMA No. 3050 ; Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester ; Terpinyl isobutyrate .