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Methylcholanthrene
CAS: 56-49-5 | C21H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-49-5
Molecular Formula:
C21H16
Molecular Mass:
268.36 g/mol
Names and Synonyms:
Methylcholanthrene
Benz[j]aceanthrylene, 1,2-dihydro-3-methyl-
Cholanthrene, 3-methyl-
1,2-Dihydro-3-methylbenz[j]aceanthrylene
20-MC
3-MC
Methylcholanthrene
20-Methylcholanthrene
3-Methylcholanthrene
MCA
NSC 21970
3-Methyl-1,2-dihydrobenzo[j]aceanthrylene
3-Methyl-1,2-dihydrocyclopenta[ij]tetraphene
Identifiers:
SMILES:
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChI:
InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
Key Properties
Boiling Point
280 °C @ Press: 80 Torr
CAS Common Chemistry
Melting Point
179 °C
CAS Common Chemistry
Density
1.28 g/cm³
CAS Common Chemistry
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 | 268.36 g/mol | CAS Common Chemistry |
| 268.359 g/mol | RDKit | |
| 268.125200512 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.28 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylcholanthrene | CAS Common Chemistry |
| Boiling Point | 280 °C @ Press: 80 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC3=C2C=C4C=CC(=C5C4=C3CC5)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PPQNQXQZIWHJRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179 °C | CAS Common Chemistry |
| Name | 3-Methylcholanthrene | CAS Common Chemistry |
| Methylcholanthrene | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.553220000000004 | RDKit |
| Molar Refractivity | 91.10500000000005 | RDKit |
