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Ethyl Chrysanthemate
CAS: 97-41-6 | C12H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-41-6
Molecular Formula:
C12H20O2
Molecular Mass:
196.29 g/mol
Names and Synonyms:
Ethyl Chrysanthemate
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ethyl ester
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, ethyl ester
Chrysanthemummonocarboxylic acid, ethyl ester
Ethyl chrysanthemate
Ethyl chrysanthemumate
Chrysanthemic acid ethyl ester
Chrysanthemumic acid ethyl ester
Ethyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate
NSC 10819
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)C1C(C=C(C)C)C1(C)C
InChI:
InChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3
Key Properties
Boiling Point
34-37 °C @ Press: 0.05 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.29 g/mol | CAS Common Chemistry |
| 196.28999999999996 g/mol | RDKit | |
| 196.14632988 g/mol | RDKit | |
| Boiling Point | 34-37 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1C(C=C(C)C)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIMXTGUGWLAOFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl chrysanthemate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.7879000000000014 | RDKit |
| Molar Refractivity | 56.82500000000004 | RDKit |
