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Musk Tibetene
CAS: 145-39-1 | C13H18N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
145-39-1
Molecular Formula:
C13H18N2O4
Molecular Mass:
266.30 g/mol
Names and Synonyms:
Musk Tibetene
Benzene, 1-(1,1-dimethylethyl)-3,4,5-trimethyl-2,6-dinitro-
Benzene, 1-tert-butyl-3,4,5-trimethyl-2,6-dinitro-
1-(1,1-Dimethylethyl)-3,4,5-trimethyl-2,6-dinitrobenzene
1-tert-Butyl-3,4,5-trimethyl-2,6-dinitrobenzene
2,6-Dinitro-3,4,5-trimethyl-tert-butylbenzene
Musk tibetene
Tibetene musk
NSC 78470
1-tert-Butyl-2,6-dinitro-3,4,5-trimethylbenzene
Musk tibetine
Identifiers:
SMILES:
Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
InChI:
InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3
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 | 266.30 g/mol | CAS Common Chemistry |
| 266.29699999999997 g/mol | RDKit | |
| 266.126657056 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C(=C(C(=C(C1C(C)(C)C)N(=O)=O)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MINYPECWDZURGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Musk tibetene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 3.725760000000003 | RDKit |
| Molar Refractivity | 72.66180000000003 | RDKit |
