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M-Tolyldiethanolamine
CAS: 91-99-6 | C11H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-99-6
Molecular Formula:
C11H17NO2
Molecular Mass:
195.26 g/mol
Names and Synonyms:
M-Tolyldiethanolamine
Ethanol, 2,2′-[(3-methylphenyl)imino]bis-
Ethanol, 2,2′-(m-tolylimino)di-
2,2′-[(3-Methylphenyl)imino]bis[ethanol]
Diethanol-m-toluidine
m-Tolyldiethanolamine
N,N-Bis(2-hydroxyethyl)-m-toluidine
2,2′-(m-Tolylimino)diethanol
N,N-Bis(2-hydroxyethyl)-3-methylaniline
N,N-Bis(β-hydroxyethyl)-3-methylaniline
N,N-Di(β-hydroxyethyl)-m-toluidine
Emery 5709
N,N-Bis(2-hydroxyethyl)-3-toluidine
NSC 7488
N,N-Di(2-hydroxyethyl)-m-toluidine
2,2′-(m-Tolylazanediyl)diethanol
2-[(2-Hydroxyethyl)(3-methylphenyl)amino]ethan-1-ol
2-[N-(2-Hydroxyethyl)-3-methylanilino]ethanol
Identifiers:
SMILES:
Cc1cccc(N(CCO)CCO)c1
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
Key Properties
Boiling Point
160-165 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
65-67 °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 | 195.26 g/mol | CAS Common Chemistry |
| 195.262 g/mol | RDKit | |
| 195.125928784 g/mol | RDKit | |
| Boiling Point | 160-165 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.7860199999999999 | RDKit |
| Molar Refractivity | 57.56360000000004 | RDKit |
