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Skatole
CAS: 83-34-1 | C9H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83-34-1
Molecular Formula:
C9H9N
Molecular Mass:
131.18 g/mol
Names and Synonyms:
Skatole
1H-Indole, 3-methyl-
Indole, 3-methyl-
Indole, 3-methyl-(skatole)
3-Methyl-1H-indole
3-Methylindole
Scatole
Skatol
Skatole
β-Methylindole
NSC 122024
Identifiers:
SMILES:
Cc1c[nH]c2ccccc12
InChI:
InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
Key Properties
Boiling Point
265-266 °C @ Press: 755 Torr
CAS Common Chemistry
Melting Point
95 °C
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 | 131.18 g/mol | CAS Common Chemistry |
| 131.17799999999997 g/mol | RDKit | |
| 131.073499288 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Skatole | CAS Common Chemistry |
| Boiling Point | 265-266 °C @ Press: 755 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)NC=C2C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFRKQXVRDFCRJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | Skatole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 2.4763200000000003 | RDKit |
| Molar Refractivity | 43.03570000000002 | RDKit |
