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Molecule
Musk Ketone
CAS: 81-14-1 · C14H18N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81-14-1
- Molecular Formula
- C14H18N2O5
- Molecular Mass
- 294.31 g/mol
Identifiers
CAS Registry Number
81-14-1
SMILES
CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
InChI Key
WXCMHFPAUCOJIG-UHFFFAOYSA-N
InChI
InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
Names and Synonyms
- Musk Ketone Synonym
- Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]- Synonym
- Acetophenone, 4′-tert-butyl-2′,6′-dimethyl-3′,5′-dinitro- Synonym
- 1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone Synonym
- 4-Aceto-3,5-dimethyl-2,6-dinitro-tert-butylbenzene Synonym
- 4′-tert-Butyl-2′,6′-dimethyl-3′,5′-dinitroacetophenone Synonym
- Musk ketone Synonym
- 3,5-Dinitro-4-tert-butyl-2,6-dimethylacetophenone Synonym
- 3,5-Dinitro-2,6-dimethyl-4-tert-butylacetophenone Synonym
- 2,6 Dimethyl-4-tert-butyl-3,5-dinitroacetophenone Synonym
- 4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone Synonym
- 2,6-Dimethyl-3,5-dinitro-4-tert-butyl acetophenone Synonym
- NSC 15339 Synonym
- 1-tert-Butyl-3,5-dimethyl-2,6-dinitro-4-acetylbenzene Synonym
- 1-(4-(tert-Butyl)-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one Synonym
- 1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone Synonym
- 1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.31 g/mol | CAS Common Chemistry |
| 294.307 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(=C(C(=C(C1C)N(=O)=O)C(C)(C)C)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WXCMHFPAUCOJIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Musk ketone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.35 Ų | RDKit |
| 93.67 Ų | chempirical lib | |
| LogP | 3.6199400000000033 | RDKit |
| 3.6199 | RDKit | |
| Molar Refractivity | 77.92930000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 294.121571676 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 = 294.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18N2O5.
