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Diethofencarb
CAS: 87130-20-9 | C14H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87130-20-9
Molecular Formula:
C14H21NO4
Molecular Mass:
267.33 g/mol
Names and Synonyms:
Diethofencarb
Carbamic acid, N-(3,4-diethoxyphenyl)-, 1-methylethyl ester
Carbamic acid, (3,4-diethoxyphenyl)-, 1-methylethyl ester
Diethofencarb
Isopropyl N-(3,4-diethoxyphenyl)carbamate
Isopropyl 3,4-diethoxycarbanilate
S 32165
Powmil
Powmyl
Identifiers:
SMILES:
CCOc1ccc(N=C(O)OC(C)C)cc1OCC
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)
Key Properties
Melting Point
100.3 °C
CAS Common Chemistry
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 | 267.33 g/mol | CAS Common Chemistry |
| 267.325 g/mol | RDKit | |
| 267.147058152 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 |
| Molar Refractivity | 74.72480000000004 | RDKit |
