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Molecule
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
Identifiers
CAS Registry Number
83-34-1
SMILES
Cc1c[nH]c2ccccc12
InChI Key
ZFRKQXVRDFCRJG-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
Names and Synonyms
- Skatole Synonym
- 1H-Indole, 3-methyl- Synonym
- Indole, 3-methyl- Synonym
- Indole, 3-methyl-(skatole) Synonym
- 3-Methyl-1H-indole Synonym
- 3-Methylindole Synonym
- Scatole Synonym
- Skatol Synonym
- Skatole Synonym
- β-Methylindole Synonym
- NSC 122024 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.17799999999997 g/mol | RDKit | |
| 131.178 g/mol | RDKit | |
| 132.186 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Skatole | 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 |
| 2.4763 | RDKit | |
| Molar Refractivity | 43.03570000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 131.073499288 g/mol | RDKit |
| Boiling Point | 265-266 °C @ 755 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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40
20
0 ppm
| 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.
External Resources
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MW = 131.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9N.
