Back to Search
Molecule
2-Sec-Butyl-4,6-Dinitrophenyl Isopropyl Carbonate
CAS: 973-21-7 · C14H18N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 973-21-7
- Molecular Formula
- C14H18N2O7
- Molecular Mass
- 326.31 g/mol
Identifiers
CAS Registry Number
973-21-7
SMILES
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C
InChI Key
HDWLUGYOLUHEMN-UHFFFAOYSA-N
InChI
InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3
Names and Synonyms
- 2-Sec-Butyl-4,6-Dinitrophenyl Isopropyl Carbonate Systematic Name
- Carbonic acid, 1-methylethyl 2-(1-methylpropyl)-4,6-dinitrophenyl ester Synonym
- Carbonic acid, 2-sec-butyl-4,6-dinitrophenyl isopropyl ester Synonym
- 2,4-Dinitro-6-sec-butylphenyl-isopropylcarbonate Synonym
- Dinobuton Synonym
- Isopropyl 2,4-dinitro-6-sec-butylphenyl carbonate Synonym
- UC 19786 Synonym
- Union Carbide 19786 Synonym
- Dessin Synonym
- Kasebon Synonym
- 2,4-Dinitro-6-sec-butylphenyl-O-isopropyl carbonate Synonym
- Acrex Synonym
- MC 1053 Synonym
- 2-sec-Butyl-4,6-dinitrophenyl isopropyl carbonate Synonym
- Drawinol Synonym
- Isophen Synonym
- Isophen (pesticide) Synonym
- Akrex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.31 g/mol | CAS Common Chemistry |
| 326.30500000000006 g/mol | RDKit | |
| 326.305 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C(=CC(=CC1C(C)CC)N(=O)=O)N(=O)=O)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDWLUGYOLUHEMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56-57 °C | CAS Common Chemistry |
| Name | 2-sec-Butyl-4,6-dinitrophenyl isopropyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 121.81000000000002 Ų | RDKit |
| 121.81 Ų | RDKit | |
| 112.13 Ų | chempirical lib | |
| LogP | 3.9403000000000032 | RDKit |
| 3.9403 | RDKit | |
| Molar Refractivity | 80.70180000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 326.111400916 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 = 326.31 g/mol. Edit any field — others recompute live.
