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| CAS No.: | 71441-76-4 |
|---|---|
| Name: | ETHYL 1-METHYLCYCLOPROPANE-1-CARBOXYLATE |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C7H12O2 |
| Molecular Weight: | 128.171 |
| Synonyms: | 1-Methylcyclopropanecarboxylicacid ethyl ester;Ethyl 1-methylcyclopropanecarboxylate; |
| EINECS: | 275-461-6 |
| Density: | 1.019g/cm3 |
| Boiling Point: | 140.663 °C at 760 mmHg |
| Flash Point: | 30.556 °C |
| Hazard Symbols: |
 F
|
| Risk Codes: | 10 |
| Safety: | 16 |
| PSA: | 26.30000 |
| LogP: | 1.34960 |
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Specification
The Cyclopropanecarboxylicacid, 1-methyl-, ethyl ester, with CAS registry number 71441-76-4, belongs to the following product categories: (1)Esters; (2)Ring Systems. It has the systematic name of ethyl 1-methylcyclopropanecarboxylate. This chemical is flammable, so keep it away from sources of ignition.
Physical properties of Cyclopropanecarboxylicacid, 1-methyl-, ethyl ester: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.556; (4)ACD/LogD (pH 7.4): 1.556; (5)ACD/BCF (pH 5.5): 8.972; (6)ACD/BCF (pH 7.4): 8.972; (7)ACD/KOC (pH 5.5): 167.384; (8)ACD/KOC (pH 7.4): 167.384; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.454; (14)Molar Refractivity: 34.032 cm3; (15)Molar Volume: 125.781 cm3; (16)Polarizability: 13.491×10-24cm3; (17)Surface Tension: 33.472 dyne/cm; (18)Density: 1.019 g/cm3; (19)Flash Point: 30.556 °C; (20)Enthalpy of Vaporization: 37.788 kJ/mol; (21)Boiling Point: 140.663 °C at 760 mmHg; (22)Vapour Pressure: 6.07 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,4-dichloro-2-methyl-butyric acid ethyl ester. This reaction will need reagent Et4NO3SC6H4Me-p and solvent dimethylsulfoξde. The yield is about 73%.
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You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)C1(CC1)C
(2)InChI: InChI=1/C7H12O2/c1-3-9-6(8)7(2)4-5-7/h3-5H2,1-2H3
(3)InChIKey: IZPYNZLFBUQGCZ-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C7H12O2/c1-3-9-6(8)7(2)4-5-7/h3-5H2,1-2H3
(5)Std. InChIKey: IZPYNZLFBUQGCZ-UHFFFAOYSA-N