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68683-20-5

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Basic Information
CAS No.: 68683-20-5
Name: 4-(isopropyl)cyclohexadiene-1-ethyl formate
Molecular Structure:
Molecular Structure of 68683-20-5 (4-(isopropyl)cyclohexadiene-1-ethyl formate)
Formula: C12H18O2
Molecular Weight: 194.30
Density: 0.976g/cm3
Boiling Point: 271°Cat760mmHg
Flash Point: 120.4°C
Safety: Moderately toxic by ingestion. Low toxicity by skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
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Chemistry

Molecular Structure of Isobergamate (CAS NO. 68683-20-5):

EINECS: 272-066-0
IUPAC Name: 2-(4-Propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl formate 
Molecular Formula: C12H18O2
Molecular Weight:  194.270120 g/mol
XLogP3-AA: 2.6
H-Bond Donor: 0
H-Bond Acceptor: 2
Canonical SMILES: CC(C)C1=CCC(=CC1)CCOC=O
InChI: InChI=1S/C12H18O2/c1-10(2)12-5-3-11(4-6-12)7-8-14-9-13/h3,6,9-10H,4-5,7-8H2,1-2H3
InChIKey: VQKSHQQZPYHYOS-UHFFFAOYSA-N
Index of Refraction: 1.481
Molar Refractivity: 56.62 cm3
Molar Volume: 198.8 cm3
Surface Tension: 32.8 dyne/cm
Density: 0.976 g/cm3
Flash Point: 120.4 °C
Enthalpy of Vaporization: 50.92 kJ/mol
Boiling Point: 271 °C at 760 mmHg
Vapour Pressure: 0.00663 mmHg at 25 °C
Water Solubility of Isobergamate (CAS NO. 68683-20-5): 11.35 mg/L at 25 °C

Toxicity Data With Reference

1.    

orl-rat LD50:3568 mg/kg

     FCTOD7    Food and Chemical Toxicology. 30 (1992),75S.
2.    

skn-rbt LD50:>5 g/kg

     FCTOD7    Food and Chemical Toxicology. 30 (1992),75S.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Moderately toxic by ingestion. Low toxicity by skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

  Isobergamate with cas registry number of 68683-20-5 is also known as 2-(4-Isopropylcyclohexadienyl)ethyl formate ; 4-(1-Methylethyl)cyclohexadiene-1-ethanol formate ; 4-(1-Methylethyl)cyclohexadiene-1-ethyl formate ; 4-(Isopropyl)cyclohexadiene-1-ethyl formate ; Formic acid, (menthadien-7-methanyl) ester ; Menthadiene-7-methyl formate ; Menthadienyl formate ; Menthadienyl formiate ; 1,?-Cyclohexadiene-1-ethanol, 4-(1-methylethyl)-, 1-formate ; 1,?-Cyclohexadiene-1-ethanol, 4-(1-methylethyl)-, formate ; Cyclohexadiene-1-ethanol, 4-(1-methylethyl)-, formate ; Cyclohexadieneethanol, 4-(1-methylethyl)-, formate .