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Molecule
Dinoseb Acetate
CAS: 2813-95-8 · C12H14N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2813-95-8
- Molecular Formula
- C12H14N2O6
- Molecular Mass
- 282.25 g/mol
Identifiers
CAS Registry Number
2813-95-8
SMILES
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O
InChI Key
RDJTWDKSYLLHRW-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3
Names and Synonyms
- Dinoseb Acetate Common Name
- Ivosit Synonym
- Phenol, 2-(1-methylpropyl)-4,6-dinitro-, 1-acetate Synonym
- Phenol, 2-sec-butyl-4,6-dinitro-, acetate (ester) Synonym
- Phenol, 2-(1-methylpropyl)-4,6-dinitro-, acetate (ester) Synonym
- Phenol, 2-sec-butyl-4,6-dinitro-, acetate Synonym
- 4,6-Dinitro-2-sec-butylphenyl acetate Synonym
- 2-(1-Methylpropyl)-4,6-dinitrophenyl acetate Synonym
- Aretit Synonym
- Dinoseb acetate Synonym
- 4,6-Dinitro-2-sec-butyl-phenolacetate Synonym
- 2,4-Dinitro-6-sec-butylphenyl acetate Synonym
- 2-sec-Butyl-4,6-dinitrophenyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.25 g/mol | CAS Common Chemistry |
| 282.252 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C(=CC(=CC1C(C)CC)N(=O)=O)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RDJTWDKSYLLHRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26 °C | CAS Common Chemistry |
| Name | Dinoseb acetate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.58000000000001 Ų | RDKit |
| 112.58 Ų | RDKit | |
| 102.9 Ų | chempirical lib | |
| LogP | 2.9418000000000015 | RDKit |
| 2.9418 | RDKit | |
| Molar Refractivity | 69.76580000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 282.085186168 g/mol | RDKit |
| Boiling Point | 170 °C @ 4.0 Torr | CAS Common Chemistry |
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
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MW = 282.25 g/mol. Edit any field — others recompute live.
