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Molecule
Ethanol, 2,2′-[(3-Methylphenyl)Imino]Bis-, 1,1′-Diacetate
CAS: 21615-36-1 · C15H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21615-36-1
- Molecular Formula
- C15H21NO4
- Molecular Mass
- 279.34 g/mol
Identifiers
CAS Registry Number
21615-36-1
SMILES
CC(=O)OCCN(CCOC(C)=O)c1cccc(C)c1
InChI Key
AHLUBQCOAONRMZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H21NO4/c1-12-5-4-6-15(11-12)16(7-9-19-13(2)17)8-10-20-14(3)18/h4-6,11H,7-10H2,1-3H3
Names and Synonyms
- Ethanol, 2,2′-[(3-Methylphenyl)Imino]Bis-, 1,1′-Diacetate Synonym
- Ethanol, 2,2′-[(3-methylphenyl)imino]bis-, 1,1′-diacetate Synonym
- Ethanol, 2,2′-(m-tolylimino)di-, diacetate (ester) Synonym
- Ethanol, 2,2′-[(3-methylphenyl)imino]bis-, diacetate (ester) Synonym
- Ethanol, 2,2′-(m-tolylimino)di-, diacetate Synonym
- N,N-Bis(2-acetoxyethyl)-m-toluidine Synonym
- N,N-Di(β-acetoxyethyl)-m-toluidine Synonym
- N,N-Bis(acetoxyethyl)-m-toluidine Synonym
- N,N-Bis(2-acetoxyethyl)-3-methylaniline Synonym
- N,N-Bis(2-hydroxyethyl)-3-methylaniline diacetate Synonym
- 2,2′-((3-Methylphenyl)imino)bisethyl diacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.34 g/mol | CAS Common Chemistry |
| 279.336 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCN(C1=CC=CC(=C1)C)CCOC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO4/c1-12-5-4-6-15(11-12)16(7-9-19-13(2)17)8-10-20-14(3)18/h4-6,11H,7-10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AHLUBQCOAONRMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanol, 2,2′-[(3-methylphenyl)imino]bis-, 1,1′-diacetate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.839999999999996 Ų | RDKit |
| 55.84 Ų | RDKit | |
| 55.61 Ų | chempirical lib | |
| LogP | 1.9276199999999994 | RDKit |
| 1.9276 | RDKit | |
| Molar Refractivity | 76.65800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 279.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 279.34 g/mol. Edit any field — others recompute live.
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