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Molecule
M-Tolyldiethanolamine
CAS: 91-99-6 · C11H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-99-6
- Molecular Formula
- C11H17NO2
- Molecular Mass
- 195.26 g/mol
Identifiers
CAS Registry Number
91-99-6
SMILES
Cc1cccc(N(CCO)CCO)c1
InChI Key
VMNDRLYLEVCGAG-UHFFFAOYSA-N
InChI
InChI=1S/C11H17NO2/c1-10-3-2-4-11(9-10)12(5-7-13)6-8-14/h2-4,9,13-14H,5-8H2,1H3
Names and Synonyms
- M-Tolyldiethanolamine Synonym
- Ethanol, 2,2′-[(3-methylphenyl)imino]bis- Synonym
- Ethanol, 2,2′-(m-tolylimino)di- Synonym
- 2,2′-[(3-Methylphenyl)imino]bis[ethanol] Synonym
- Diethanol-m-toluidine Synonym
- m-Tolyldiethanolamine Synonym
- N,N-Bis(2-hydroxyethyl)-m-toluidine Synonym
- 2,2′-(m-Tolylimino)diethanol Synonym
- N,N-Bis(2-hydroxyethyl)-3-methylaniline Synonym
- N,N-Bis(β-hydroxyethyl)-3-methylaniline Synonym
- N,N-Di(β-hydroxyethyl)-m-toluidine Synonym
- Emery 5709 Synonym
- N,N-Bis(2-hydroxyethyl)-3-toluidine Synonym
- NSC 7488 Synonym
- N,N-Di(2-hydroxyethyl)-m-toluidine Synonym
- 2,2′-(m-Tolylazanediyl)diethanol Synonym
- 2-[(2-Hydroxyethyl)(3-methylphenyl)amino]ethan-1-ol Synonym
- 2-[N-(2-Hydroxyethyl)-3-methylanilino]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.26 g/mol | CAS Common Chemistry |
| 195.262 g/mol | RDKit | |
| Canonical SMILES | OCCN(C1=CC=CC(=C1)C)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO2/c1-10-3-2-4-11(9-10)12(5-7-13)6-8-14/h2-4,9,13-14H,5-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VMNDRLYLEVCGAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-67 °C | CAS Common Chemistry |
| Name | m-Tolyldiethanolamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| 43.47 Ų | chempirical lib | |
| LogP | 0.7860199999999999 | RDKit |
| 0.786 | RDKit | |
| Molar Refractivity | 57.56360000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 195.125928784 g/mol | RDKit |
| Boiling Point | 160-165 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 195.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17NO2.
