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Dipropyl Isocinchomeronate
CAS: 136-45-8 | C13H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136-45-8
Molecular Formula:
C13H17NO4
Molecular Mass:
251.28 g/mol
Names and Synonyms:
Dipropyl Isocinchomeronate
MGK Repellent 326
MGK-R 326
MGK 326
Repel 333
ENT 17595
NSC 22364
Quyingding
2,5-Pyridinedicarboxylic acid, 2,5-dipropyl ester
2,5-Pyridinedicarboxylic acid, dipropyl ester
R 326
Dipropyl isocinchomeronate
Di-n-propyl isocinchomeronate
Di-n-propyl 2,5-pyridinedicarboxylate
Dipropyl 2,5-pyridinedicarboxylate
Isocinchomeronic acid dipropyl ester
Identifiers:
SMILES:
CCCOC(=O)c1ccc(C(=O)OCCC)nc1
InChI:
InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3
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 | 251.28 g/mol | CAS Common Chemistry |
| 251.28199999999993 g/mol | RDKit | |
| 251.115758024 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC)C1=NC=C(C=C1)C(=O)OCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IITCWRFYJWUUPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dipropyl isocinchomeronate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.49000000000001 Ų | RDKit |
| LogP | 2.2152000000000003 | RDKit |
| Molar Refractivity | 65.38400000000004 | RDKit |
