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Molecule
(-)-Trans-Phenothrin
CAS: 26046-85-5 · C23H26O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26046-85-5
- Molecular Formula
- C23H26O3
- Molecular Mass
- 350.46 g/mol
Identifiers
CAS Registry Number
26046-85-5
SMILES
CC(C)=C[C@@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C
InChI Key
SBNFWQZLDJGRLK-RTWAWAEBSA-N
InChI
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m1/s1
Names and Synonyms
- (-)-Trans-Phenothrin Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, (3-phenoxyphenyl)methyl ester, (1R,3R)- Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (3-phenoxyphenyl)methyl ester, (1R-trans)- Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (3-phenoxyphenyl)methyl ester, (1R,3R)- Synonym
- 3-Phenoxybenzyl (+)-trans-chrysanthemate Synonym
- 1R-trans-Phenothrin Synonym
- (1R-trans)-Biophenothrin Synonym
- 1R,3R-Phenothrin Synonym
- (-)-trans-Phenothrin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.46 g/mol | CAS Common Chemistry |
| 350.4580000000001 g/mol | RDKit | |
| 350.458 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=C(OC=2C=CC=CC2)C1)C3C(C=C(C)C)C3(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SBNFWQZLDJGRLK-RTWAWAEBSA-N | CAS Common Chemistry |
| Name | (-)-trans-Phenothrin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 5.760500000000005 | RDKit |
| 5.7605 | RDKit | |
| Molar Refractivity | 102.94600000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 350.18819469199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 350.46 g/mol. Edit any field — others recompute live.
