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Molecule
Acetic Acid, 2-[2-(2-Aminoethoxy)Ethoxy]-, Hydrochloride (1:1)
CAS: 134979-01-4 · C6H14ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134979-01-4
- Molecular Formula
- C6H14ClNO4
- Molecular Mass
- 199.63 g/mol
Identifiers
CAS Registry Number
134979-01-4
SMILES
Cl.NCCOCCOCC(=O)O
InChI Key
NGPFHPADAGAUDR-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO4.ClH/c7-1-2-10-3-4-11-5-6(8)9;/h1-5,7H2,(H,8,9);1H
Names and Synonyms
- Acetic Acid, 2-[2-(2-Aminoethoxy)Ethoxy]-, Hydrochloride (1:1) Synonym
- Acetic acid, 2-[2-(2-aminoethoxy)ethoxy]-, hydrochloride (1:1) Synonym
- Acetic acid, [2-(2-aminoethoxy)ethoxy]-, hydrochloride Synonym
- 2-(2-(2-Aminoethoxy)ethoxy)acetic acid hydrochloride Synonym
- 2-(2-(2-Aminoethoxy)ethoxy)acetic acid HCL Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.63 g/mol | CAS Common Chemistry |
| 199.634 g/mol | RDKit | |
| 199.631 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)COCCOCCN | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO4.ClH/c7-1-2-10-3-4-11-5-6(8)9;/h1-5,7H2,(H,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=NGPFHPADAGAUDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, 2-[2-(2-aminoethoxy)ethoxy]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.78 Ų | RDKit |
| LogP | -0.5153000000000003 | RDKit |
| -0.5153 | RDKit | |
| Molar Refractivity | 45.57620000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 199.061135608 g/mol | RDKit |
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.
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MW = 199.63 g/mol. Edit any field — others recompute live.
