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Tralkoxydim
CAS: 87820-88-0 | C20H27NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87820-88-0
Molecular Formula:
C20H27NO3
Molecular Mass:
329.44 g/mol
Names and Synonyms:
Tralkoxydim
2-Cyclohexen-1-one, 2-[1-(ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)-
2-[1-(Ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)-2-cyclohexen-1-one
Tralkoxydim
PP 604
FD 4026
Grasp
ICI-A 604
Achieve
Achieve (pesticide)
Splendor
ICIA 0604
Grasp (cyclohexenone)
2-[1-(Ethoxyimino)propyl]-3-hydroxy-5-mesitylcyclohex-2-enone
Identifiers:
SMILES:
CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
InChI:
InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3
Key Properties
Melting Point
106 °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 | 329.44 g/mol | CAS Common Chemistry |
| 329.4400000000001 g/mol | RDKit | |
| 329.199093724 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=C(O)CC(C=2C(=CC(=CC2C)C)C)C1)C(=NOCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DQFPEYARZIQXRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | Tralkoxydim | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 4.672960000000003 | RDKit |
| Molar Refractivity | 96.64180000000006 | RDKit |
