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Molecule
Musk Tibetene
CAS: 145-39-1 · C13H18N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 145-39-1
- Molecular Formula
- C13H18N2O4
- Molecular Mass
- 266.30 g/mol
Identifiers
CAS Registry Number
145-39-1
SMILES
Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
InChI Key
MINYPECWDZURGR-UHFFFAOYSA-N
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
Names and Synonyms
- Musk Tibetene Synonym
- Benzene, 1-(1,1-dimethylethyl)-3,4,5-trimethyl-2,6-dinitro- Synonym
- Benzene, 1-tert-butyl-3,4,5-trimethyl-2,6-dinitro- Synonym
- 1-(1,1-Dimethylethyl)-3,4,5-trimethyl-2,6-dinitrobenzene Synonym
- 1-tert-Butyl-3,4,5-trimethyl-2,6-dinitrobenzene Synonym
- 2,6-Dinitro-3,4,5-trimethyl-tert-butylbenzene Synonym
- Musk tibetene Synonym
- Tibetene musk Synonym
- NSC 78470 Synonym
- 1-tert-Butyl-2,6-dinitro-3,4,5-trimethylbenzene Synonym
- Musk tibetine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.30 g/mol | CAS Common Chemistry |
| 266.29699999999997 g/mol | RDKit | |
| 266.297 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 |
| 3.7258 | RDKit | |
| Molar Refractivity | 72.66180000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 266.126657056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 266.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18N2O4.
