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(+)-Trans-Allethrin
CAS: 28434-00-6 | C19H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28434-00-6
Molecular Formula:
C19H26O3
Molecular Mass:
302.41 g/mol
Names and Synonyms:
(+)-Trans-Allethrin
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, (1S)-2-methyl-4-oxo-3-(2-propen-1-yl)-2-cyclopenten-1-yl ester, (1R,3R)-
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester, [1R-[1α(S*),3β]]-
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, trans-(+)-, ester with (+)-2-allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1S)-2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester, (1R,3R)-
d-trans-Allethrin
d-Allethrolone chrysanthemumate
d-Allethrolone d-trans-chrysanthemate
(+)-trans-Allethrin
d-trans-(1-Methyl-2-allyl-3-oxo-1-cyclopenten-5-yl)chrysanthemumate
trans-(+)-Allethrin
AI 3-29024
RU 16121
Wasp Killer II
Esdepallethrine
Esdepallethrin
S-Bioallethrin
Esbioallethrin
Esbiol
Bioallethrin-S-cyclopentenyl
D-trans-Allethrin
Shieldtox Red Coil
Identifiers:
SMILES:
C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O
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/t14-,16+,17+/m1/s1
Key Properties
Density
0.98 g/cm³
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 | 302.41 g/mol | CAS Common Chemistry |
| 302.41400000000004 g/mol | RDKit | |
| 302.18819469199997 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.98 g/cm3 | 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/t14-,16+,17+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCVAOQKBXKSDMS-PVAVHDDUSA-N | CAS Common Chemistry |
| Name | (+)-trans-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 |
| LogP | 4.002000000000003 | RDKit |
| Molar Refractivity | 87.21000000000005 | RDKit |
