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Molecule
Allethrin
CAS: 84030-86-4 · C19H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84030-86-4
- Molecular Formula
- C19H26O3
- Molecular Mass
- 302.41 g/mol
Identifiers
CAS Registry Number
84030-86-4
SMILES
C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
InChI Key
ZCVAOQKBXKSDMS-UHFFFAOYSA-N
InChI
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3
Names and Synonyms
- Allethrin Common Name
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, 2-methyl-4-oxo-3-(2-propen-1-yl)-2-cyclopenten-1-yl ester Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ester with 2-allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester Synonym
- Chrysanthemummonocarboxylic acid, 3-allyl-2-methyl-4-oxo-2-cyclopenten-1-yl ester Synonym
- 2-Cyclopenten-1-one, 2-allyl-4-hydroxy-3-methyl-, 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate Synonym
- 2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one ester of 2,2-dimethyl-3-(2-methylpropenyl)cyclopropane carboxylic acid Synonym
- 3-Allyl-4-keto-2-methylcyclopentenyl chrysanthemummonocarboxylate Synonym
- 3-Allyl-4-methyl-2-oxo-3-cyclopenten-1-yl ester of 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid Synonym
- 2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid, ester with 2-allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one Synonym
- Allethrin Synonym
- Pynamin Synonym
- ENT 17510 Synonym
- (±)-Allerethonyl (±)-cis,trans-chrysanthemate Synonym
- Allyl cinerin I Synonym
- dl-2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one ester with dl-chrysanthemummonocarboxylic acid Synonym
- (±)-3-Allyl-4-keto-2-methylcyclopent-2-enyl (±)-cis,trans-chrysanthemummonocarboxylate Synonym
- Pyresyn Synonym
- Allethrine Synonym
- trans-Allethrin Synonym
- Exthrin Synonym
- Wasp Stopper CF Synonym
- Matox Synonym
- RU 27436 Synonym
- EBT Synonym
- OMS 3045 Synonym
- 2-Methyl-3-(2-propenyl)-4-oxo-2-cyclopentenyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate Synonym
- NSC 11782 Synonym
- dl-Allethrin Synonym
- 3-(2-Propenyl)-2-methyl-4-oxo-2-cyclopentenyl 3,3-dimethyl-2-(2-methyl-1-propenyl)cyclopropanecarboxylate Synonym
- dl, d-T80 allethrin Synonym
- Depallethrin Synonym
- Depallethrine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.41 g/mol | CAS Common Chemistry |
| 302.41400000000004 g/mol | RDKit | |
| 302.414 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.01 g/cm3 @ 20 °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/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCVAOQKBXKSDMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4 °C | CAS Common Chemistry |
| Name | Allethrin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 4.002000000000003 | RDKit |
| 4.002 | RDKit | |
| Molar Refractivity | 87.21000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 302.18819469199997 g/mol | RDKit |
| Boiling Point | 140 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 302.41 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
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