Back to Search
Molecule
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
Identifiers
CAS Registry Number
87820-88-0
SMILES
CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
InChI Key
DQFPEYARZIQXRM-UHFFFAOYSA-N
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
Names and Synonyms
- Tralkoxydim Common Name
- 2-Cyclohexen-1-one, 2-[1-(ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)- Synonym
- 2-[1-(Ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)-2-cyclohexen-1-one Synonym
- Tralkoxydim Synonym
- PP 604 Synonym
- FD 4026 Synonym
- Grasp Synonym
- ICI-A 604 Synonym
- Achieve Synonym
- Achieve (pesticide) Synonym
- Splendor Synonym
- ICIA 0604 Synonym
- Grasp (cyclohexenone) Synonym
- 2-[1-(Ethoxyimino)propyl]-3-hydroxy-5-mesitylcyclohex-2-enone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.44 g/mol | CAS Common Chemistry |
| 329.4400000000001 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 |
| 4.673 | RDKit | |
| 4.3 | chempirical lib | |
| Molar Refractivity | 96.64180000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 329.199093724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 329.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H27NO3.
