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Terallethrin
CAS: 15589-31-8 | C17H24O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15589-31-8
Molecular Formula:
C17H24O3
Molecular Mass:
276.38 g/mol
Names and Synonyms:
Terallethrin
Cyclopropanecarboxylic acid, 2,2,3,3-tetramethyl-, 2-methyl-4-oxo-3-(2-propen-1-yl)-2-cyclopenten-1-yl ester
2-Cyclopenten-1-one, 2-allyl-4-hydroxy-3-methyl-, 2,2,3,3-tetramethylcyclopropanecarboxylate
M 108
Terallethrin
Knockthrin
(±)-Terallethrin
Cyclopropanecarboxylic acid, 2,2,3,3-tetramethyl-, ester with 2-allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one
Cyclopropanecarboxylic acid, 2,2,3,3-tetramethyl-, 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester
Identifiers:
SMILES:
C=CCC1=C(C)C(OC(=O)C2C(C)(C)C2(C)C)CC1=O
InChI:
InChI=1S/C17H24O3/c1-7-8-11-10(2)13(9-12(11)18)20-15(19)14-16(3,4)17(14,5)6/h7,13-14H,1,8-9H2,2-6H3
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 | 276.38 g/mol | CAS Common Chemistry |
| 276.376 g/mol | RDKit | |
| 276.172544628 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(=C(C(=O)C1)CC=C)C)C2C(C)(C)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H24O3/c1-7-8-11-10(2)13(9-12(11)18)20-15(19)14-16(3,4)17(14,5)6/h7,13-14H,1,8-9H2,2-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MIZYPRIEDMSCAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Terallethrin | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 |
| LogP | 3.445800000000002 | RDKit |
| Molar Refractivity | 78.07000000000005 | RDKit |
