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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
Names and Synonyms:
Musk Ketone
Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-
Acetophenone, 4′-tert-butyl-2′,6′-dimethyl-3′,5′-dinitro-
1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone
4-Aceto-3,5-dimethyl-2,6-dinitro-tert-butylbenzene
4′-tert-Butyl-2′,6′-dimethyl-3′,5′-dinitroacetophenone
Musk ketone
3,5-Dinitro-4-tert-butyl-2,6-dimethylacetophenone
3,5-Dinitro-2,6-dimethyl-4-tert-butylacetophenone
2,6 Dimethyl-4-tert-butyl-3,5-dinitroacetophenone
4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone
2,6-Dimethyl-3,5-dinitro-4-tert-butyl acetophenone
NSC 15339
1-tert-Butyl-3,5-dimethyl-2,6-dinitro-4-acetylbenzene
1-(4-(tert-Butyl)-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one
1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
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
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 | 294.31 g/mol | CAS Common Chemistry |
| 294.307 g/mol | RDKit | |
| 294.121571676 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 |
| LogP | 3.6199400000000033 | RDKit |
| Molar Refractivity | 77.92930000000003 | RDKit |
