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Spirodiclofen
CAS: 148477-71-8 | C21H24Cl2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
148477-71-8
Molecular Formula:
C21H24Cl2O4
Molecular Mass:
411.33 g/mol
Names and Synonyms:
Spirodiclofen
Butanoic acid, 2,2-dimethyl-, 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl ester
1-Oxaspiro[4.5]decane, butanoic acid deriv.
3-(2,4-Dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate
BAJ 2740
Spirodiclofen
Envidor
Luomanshuangzhi
C21H24Cl2O4
Identifiers:
SMILES:
CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2
InChI:
InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3
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 | 411.33 g/mol | CAS Common Chemistry |
| 411.3250000000003 g/mol | RDKit | |
| 410.10516460799994 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Spirodiclofen | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=CC(Cl)=CC3Cl)CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DTDSAWVUFPGDMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Spirodiclofen | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 5.943600000000005 | RDKit |
| Molar Refractivity | 105.45400000000005 | RDKit |
