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Sethoxydim
CAS: 74051-80-2 | C17H29NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74051-80-2
Molecular Formula:
C17H29NO3S
Molecular Mass:
327.49 g/mol
Names and Synonyms:
Sethoxydim
2-Cyclohexen-1-one, 2-[1-(ethoxyimino)butyl]-5-[2-(ethylthio)propyl]-3-hydroxy-
2-[1-(Ethoxyimino)butyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one
BAS 9052
NP 55
Cyethoxydim
Poast
BAS 90520H
Sethoxydim
ARD 34/02
Nabu
Alloxol S
Expand
BASF 9052
Nabu S
Expand Plus
Fervinal
Grasidim
Poast Plus
Fervinal plus
Sertin
Segment
2-(1-(Ethoxyimino)butyl)-5-(2-(ethylthio)propyl)-3-hydroxycyclohex-2-enone
Identifiers:
SMILES:
CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O
InChI:
InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3
Key Properties
Melting Point
<25 °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 | 327.49 g/mol | CAS Common Chemistry |
| 327.4900000000001 g/mol | RDKit | |
| 327.186814788 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sethoxydim | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=C(O)CC(C1)CC(SCC)C)C(=NOCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSPPKDPQLUUTND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Sethoxydim | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 4.501900000000004 | RDKit |
| Molar Refractivity | 93.56580000000007 | RDKit |
