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Molecule
Musk Xylene
CAS: 81-15-2 · C12H15N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81-15-2
- Molecular Formula
- C12H15N3O6
- Molecular Mass
- 297.27 g/mol
Identifiers
CAS Registry Number
81-15-2
SMILES
Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]
InChI Key
XMWRWTSZNLOZFN-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3
Names and Synonyms
- Musk Xylene Synonym
- Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro- Synonym
- m-Xylene, 5-tert-butyl-2,4,6-trinitro- Synonym
- 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4,6-trinitrobenzene Synonym
- 1-tert-Butyl-3,5-dimethyl-2,4,6-trinitrobenzene Synonym
- 5-tert-Butyl-2,4,6-trinitro-m-xylene Synonym
- Musk xylol Synonym
- 2,4,6-Trinitro-5-tert-butyl-m-xylene Synonym
- Xylene musk Synonym
- 2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene Synonym
- Musk Xylene Synonym
- 2,4,6-Trinitro-3,5-dimethyl-tert-butylbenzene Synonym
- Moschus xylol Synonym
- NSC 59844 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.27 g/mol | CAS Common Chemistry |
| 297.267 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Musk_xylene | CAS Common Chemistry |
| Boiling Point | 392.3 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C(=C(C(=C(C1C)N(=O)=O)C(C)(C)C)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XMWRWTSZNLOZFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | Musk Xylene | CAS Common Chemistry |
| Musk xylene | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 129.42000000000002 Ų | RDKit |
| 129.42 Ų | RDKit | |
| LogP | 3.325540000000002 | RDKit |
| 3.3255 | RDKit | |
| Molar Refractivity | 74.57920000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 297.0960852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 297.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15N3O6.
