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Molecule
Prallethrin
CAS: 23031-36-9 · C19H24O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23031-36-9
- Molecular Formula
- C19H24O3
- Molecular Mass
- 300.40 g/mol
Identifiers
CAS Registry Number
23031-36-9
SMILES
C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
InChI Key
SMKRKQBMYOFFMU-UHFFFAOYSA-N
InChI
InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3
Names and Synonyms
- Prallethrin Common Name
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, 2-methyl-4-oxo-3-(2-propyn-1-yl)-2-cyclopenten-1-yl ester Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ester with 4-hydroxy-3-methyl-2-(2-propynyl)-2-cyclopenten-1-one, trans-(±)- Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-propynyl)-2-cyclopenten-1-yl ester Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ester with 4-hydroxy-3-methyl-2-(2-propynyl)-2-cyclopenten-1-one Synonym
- 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propynyl)-, 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate, trans-(±)- Synonym
- S 4068 Synonym
- Prallethrin Synonym
- S 4068SF Synonym
- Rethrinpropargyl Synonym
- Etoc Synonym
- Acetylene C permethrin Synonym
- Prallethrine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.40 g/mol | CAS Common Chemistry |
| 300.398 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Prallethrin | CAS Common Chemistry |
| Boiling Point | >313.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1C(=C(C(=O)C1)CC#C)C)C2C(C=C(C)C)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SMKRKQBMYOFFMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Prallethrin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 3.449200000000002 | RDKit |
| 3.4492 | RDKit | |
| Molar Refractivity | 85.84600000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 300.17254462799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 300.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H24O3.
