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Cas Database |
| Name |
Terpinyl isobutyrate |
EINECS | 231-878-5 |
| CAS No. | 7774-65-4 | Density | 0.943 g/mL at 25 °C(lit.) |
| PSA | 26.30000 | LogP | 3.71060 |
| 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 | N/A | 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 | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
a-Terpinyl isobutyrate |
Article Data | 5 |
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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