Product Name

  • Name

    Terpinyl isobutyrate

  • EINECS 231-878-5
  • CAS No. 7774-65-4
  • Article Data5
  • CAS DataBase
  • Density 0.943 g/mL at 25 °C(lit.)
  • Solubility insoluble in water; soluble in alcohols and oils
  • Melting Point 132ºC
  • Formula C14H24 O2
  • Boiling Point 272.5 °C at 760 mmHg
  • Molecular Weight 224.343
  • Flash Point 85.6 °C
  • Transport Information
  • Appearance clear, colourless liquid
  • Safety Low toxicity by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
  • Risk Codes
  • Molecular Structure Molecular Structure of 7774-65-4 (Terpinyl isobutyrate)
  • Hazard Symbols
  • Synonyms a-Terpinyl isobutyrate
  • PSA 26.30000
  • LogP 3.71060

Terpinyl isobutyrate Chemical Properties

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

Terpinyl isobutyrate 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.

Terpinyl isobutyrate Consensus Reports

Reported in EPA TSCA Inventory.

Terpinyl isobutyrate 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

Terpinyl isobutyrate 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 .

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