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Methyl Diethanolamine
CAS: 105-59-9 | C5H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-59-9
Molecular Formula:
C5H13NO2
Molecular Weight:
119.16399999999999 g/mol
Names and Synonyms:
Methyl Diethanolamine
Genocure MDEA
N,N-Di(2-hydroxyethyl)methanamine
N,N-Di(2-hydroxyethyl)-N-methylamine
MDEA
2,2′-(Methylimino)diethanol
Methyldiethanolamine
NSC 49131
NSC 11690
Jefftreat MS 100
MDEA (diol)
Methylbis(2-hydroxyethyl)amine
N-Methyldiethanolamine
2,2′-(Methylimino)bis[ethanol]
Ethanol, 2,2′-(methylimino)di-
Bis(2-hydroxyethyl)-N-methylamine
Amino Alcohol MDA
Gas Spec CS 2000
2-[(2-Hydroxyethyl)(methyl)amino]ethan-1-ol
ZC 10
N-Methyl-N,N-diethanolamine
Methyliminodiethanol
N-Methyliminodiethanol
N-Methyl-N,N-bis(2-hydroxyethyl)amine
N,N-Di(2-hydroxyethyl)methylamine
2-[(2-Hydroxyethyl)(methyl)amino]ethanol
N-Methylbis(2-hydroxyethyl)amine
N-(2-Hydroxyethyl)-N-methylethanolamine
Eve
N-Methylaminodiglycol
Diethanolmethylamine
N,N-Bis(2-hydroxyethyl)methylamine
Ethanol, 2,2′-(methylimino)bis-
NSC 51500
Identifiers:
SMILES:
CN(CCO)CCO
InChI:
InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.16399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.094628656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.7 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.0972000000000002 | RDKit |
| molecular_mass | 119.16 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_diethanolamine None | Legacy Database |
| cas-boiling-point | 247 °C None | Legacy Database |
| cas-canonical-smile | OCCN(C)CCO None | Legacy Database |
| cas-density | 1.0377 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CRVGTESFCCXCTH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -21 °C None | Legacy Database |
| cas-name | N-Methyldiethanolamine None | Legacy Database |
| wikipedia-name | Methyl diethanolamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.668599999999984 | RDKit |
