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Molecule
Musk Ambrette
CAS: 83-66-9 · C12H16N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83-66-9
- Molecular Formula
- C12H16N2O5
- Molecular Mass
- 268.27 g/mol
Identifiers
CAS Registry Number
83-66-9
SMILES
COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
InChI Key
SUAUILGSCPYJCS-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
Names and Synonyms
- Musk Ambrette Synonym
- Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro- Synonym
- Anisole, 6-tert-butyl-3-methyl-2,4-dinitro- Synonym
- 1-(1,1-Dimethylethyl)-2-methoxy-4-methyl-3,5-dinitrobenzene Synonym
- Musk ambrette Synonym
- 2,6-Dinitro-3-methoxy-4-tert-butyltoluene Synonym
- Amber musk Synonym
- Synthetic musk ambrette Synonym
- 6-tert-Butyl-3-methyl-2,4-dinitroanisole Synonym
- Musk ambrette (artificial) Synonym
- Artificial musk ambrette Synonym
- 4-tert-Butyl-3-methoxy-2,6-dinitrotoluene Synonym
- Ambrette musk Synonym
- NSC 46122 Synonym
- NSC 59845 Synonym
- 2,6-Dinitro-3-methoxy-4-tetra-butyl toluene Synonym
- 1-tert-Butyl-2-methoxy-4-methyl-3,5-dinitrobenzene Synonym
- 1-(tert-Butyl)-2-methoxy-4-methyl-3,5-dinitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.27 g/mol | CAS Common Chemistry |
| 268.26899999999995 g/mol | RDKit | |
| 268.269 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C(OC)=C(C1C)N(=O)=O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SUAUILGSCPYJCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | Musk ambrette | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.51 Ų | RDKit |
| LogP | 3.1175200000000025 | RDKit |
| 3.1175 | RDKit | |
| Molar Refractivity | 69.73980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 268.10592161200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 268.27 g/mol. Edit any field — others recompute live.
