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Aldicarb
CAS: 116-06-3 | C7H14N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116-06-3
Molecular Formula:
C7H14N2O2S
Molecular Mass:
190.27 g/mol
Names and Synonyms:
Aldicarb
Propanal, 2-methyl-2-(methylthio)-, O-[(methylamino)carbonyl]oxime
Propionaldehyde, 2-methyl-2-(methylthio)-, O-(methylcarbamoyl)oxime
2-Methyl-2-(methylthio)propionaldehyde O-(methylcarbamoyl)oxime
Temik
UC 21149
Temik 10G
Aldicarb
Temik G 10
OMS 771
NSC 379586
2-Methyl-2-(methylthio)propanal O-(N-methylcarbamoyl)oxime
Identifiers:
SMILES:
CN=C(O)ON=CC(C)(C)SC
InChI:
InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)
Key Properties
Melting Point
99-100 °C
CAS Common Chemistry
Density
1.20 g/cm³
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 | 190.27 g/mol | CAS Common Chemistry |
| 190.26799999999997 g/mol | RDKit | |
| 190.077598688 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.1950 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aldicarb | CAS Common Chemistry |
| Canonical SMILES | O=C(ON=CC(SC)(C)C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QGLZXHRNAYXIBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-100 °C | CAS Common Chemistry |
| Name | Aldicarb | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.18000000000001 Ų | RDKit |
| LogP | 1.6742000000000001 | RDKit |
| Molar Refractivity | 53.15880000000003 | RDKit |
