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Molecule
Diethofencarb
CAS: 87130-20-9 · C14H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87130-20-9
- Molecular Formula
- C14H21NO4
- Molecular Mass
- 267.33 g/mol
Identifiers
CAS Registry Number
87130-20-9
SMILES
CCOc1ccc(N=C(O)OC(C)C)cc1OCC
InChI Key
LNJNFVJKDJYTEU-UHFFFAOYSA-N
InChI
InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)
Names and Synonyms
- Diethofencarb Common Name
- Carbamic acid, N-(3,4-diethoxyphenyl)-, 1-methylethyl ester Synonym
- Carbamic acid, (3,4-diethoxyphenyl)-, 1-methylethyl ester Synonym
- Diethofencarb Synonym
- Isopropyl N-(3,4-diethoxyphenyl)carbamate Synonym
- Isopropyl 3,4-diethoxycarbanilate Synonym
- S 32165 Synonym
- Powmil Synonym
- Powmyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.33 g/mol | CAS Common Chemistry |
| 267.325 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)NC1=CC=C(OCC)C(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=LNJNFVJKDJYTEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100.3 °C | CAS Common Chemistry |
| Name | Diethofencarb | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.28 Ų | RDKit |
| LogP | 3.454500000000002 | RDKit |
| 3.4545 | RDKit | |
| Molar Refractivity | 74.72480000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 267.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 267.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H21NO4.
