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Molecule
Tryptophol
CAS: 526-55-6 · C10H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 526-55-6
- Molecular Formula
- C10H11NO
- Molecular Mass
- 161.20 g/mol
Identifiers
CAS Registry Number
526-55-6
SMILES
OCCc1c[nH]c2ccccc12
InChI Key
MBBOMCVGYCRMEA-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
Names and Synonyms
- Tryptophol Synonym
- 1H-Indole-3-ethanol Synonym
- Indole-3-ethanol Synonym
- Tryptophol Synonym
- 3-(2-Hydroxyethyl)indole Synonym
- IEA Synonym
- β-(3-Indole)ethanol Synonym
- 2-(3-Indolyl)ethanol Synonym
- 3-(β-Hydroxyethyl)indole Synonym
- 3-(2-Hydroxyethyl)-1H-indole Synonym
- NSC 3884 Synonym
- 2-(1H-Indol-3-yl)ethanol Synonym
- 2-(1H-Indol-3-yl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.20 g/mol | CAS Common Chemistry |
| 161.20399999999998 g/mol | RDKit | |
| 161.204 g/mol | RDKit | |
| 162.212 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tryptophol | CAS Common Chemistry |
| Canonical SMILES | OCCC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MBBOMCVGYCRMEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59 °C | CAS Common Chemistry |
| Name | Tryptophol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.019999999999996 Ų | RDKit |
| 36.02 Ų | RDKit | |
| LogP | 1.7026999999999999 | RDKit |
| 1.7027 | RDKit | |
| 1.76 | chempirical lib | |
| Molar Refractivity | 49.08850000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 161.084063972 g/mol | RDKit |
| Boiling Point | 174 °C @ 2 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
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.
External Resources
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MW = 161.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO.
