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Molecule
Ethyl Chrysanthemate
CAS: 97-41-6 · C12H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-41-6
- Molecular Formula
- C12H20O2
- Molecular Mass
- 196.29 g/mol
Identifiers
CAS Registry Number
97-41-6
SMILES
CCOC(=O)C1C(C=C(C)C)C1(C)C
InChI Key
VIMXTGUGWLAOFZ-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl Chrysanthemate Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ethyl ester Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, ethyl ester Synonym
- Chrysanthemummonocarboxylic acid, ethyl ester Synonym
- Ethyl chrysanthemate Synonym
- Ethyl chrysanthemumate Synonym
- Chrysanthemic acid ethyl ester Synonym
- Chrysanthemumic acid ethyl ester Synonym
- Ethyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate Synonym
- NSC 10819 Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.29 g/mol | CAS Common Chemistry |
| 196.28999999999996 g/mol | RDKit | |
| 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 |
| 2.7879 | RDKit | |
| Molar Refractivity | 56.82500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 196.14632988 g/mol | RDKit |
| Boiling Point | 34-37 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 196.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O2.
