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Molecule
Propanoic Acid, 2-(Aminooxy)-2-Methyl-, Hydrochloride (1:1)
CAS: 89766-91-6 · C4H10ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89766-91-6
- Molecular Formula
- C4H10ClNO3
- Molecular Mass
- 155.58 g/mol
Identifiers
CAS Registry Number
89766-91-6
SMILES
CC(C)(ON)C(=O)O.Cl
InChI Key
ZJPZGAAOCIFBDI-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO3.ClH/c1-4(2,8-5)3(6)7;/h5H2,1-2H3,(H,6,7);1H
Names and Synonyms
- Propanoic Acid, 2-(Aminooxy)-2-Methyl-, Hydrochloride (1:1) Synonym
- Propanoic acid, 2-(aminooxy)-2-methyl-, hydrochloride (1:1) Synonym
- Propanoic acid, 2-(aminooxy)-2-methyl-, hydrochloride Synonym
- Propionic acid, 2-(aminooxy)-2-methyl-, hydrochloride Synonym
- 1-Carboxy-1-methylethoxyammonium chloride Synonym
- 2,2-Dimethyl(aminooxy)acetic acid hydrochloride Synonym
- 2-(Aminooxy)-2-methylpropanoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.58 g/mol | CAS Common Chemistry |
| 155.581 g/mol | RDKit | |
| 155.578 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(ON)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO3.ClH/c1-4(2,8-5)3(6)7;/h5H2,1-2H3,(H,6,7);1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZJPZGAAOCIFBDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-166 °C @ Solvent: Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | Propanoic acid, 2-(aminooxy)-2-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.16170000000000007 | RDKit |
| 0.1617 | RDKit | |
| Molar Refractivity | 34.2352 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 155.03492086 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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5
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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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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 = 155.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10ClNO3.
