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Molecule
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
Identifiers
CAS Registry Number
148477-71-8
SMILES
CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2
InChI Key
DTDSAWVUFPGDMX-UHFFFAOYSA-N
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
Names and Synonyms
- Spirodiclofen Common Name
- Butanoic acid, 2,2-dimethyl-, 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl ester Synonym
- 1-Oxaspiro[4.5]decane, butanoic acid deriv. Synonym
- 3-(2,4-Dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate Synonym
- BAJ 2740 Synonym
- Spirodiclofen Synonym
- Envidor Synonym
- Luomanshuangzhi Synonym
- C21H24Cl2O4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.33 g/mol | CAS Common Chemistry |
| 411.3250000000003 g/mol | RDKit | |
| 411.325 g/mol | RDKit | |
| 411.319 g/mol | chempirical lib | |
| 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 |
| 52.6 Ų | RDKit | |
| LogP | 5.943600000000005 | RDKit |
| 5.9436 | RDKit | |
| 5.64 | chempirical lib | |
| Molar Refractivity | 105.45400000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 410.10516460799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
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.
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MW = 411.33 g/mol. Edit any field — others recompute live.
