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Molecule
Propanoic Acid, 3-Amino-2,2-Dimethyl-, Ethyl Ester, Hydrochloride (1:1)
CAS: 80253-38-9 · C7H16ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80253-38-9
- Molecular Formula
- C7H16ClNO2
- Molecular Mass
- 181.66 g/mol
Identifiers
CAS Registry Number
80253-38-9
SMILES
CCOC(=O)C(C)(C)CN.Cl
InChI Key
HAWROYHPFXYIGS-UHFFFAOYSA-N
InChI
InChI=1S/C7H15NO2.ClH/c1-4-10-6(9)7(2,3)5-8;/h4-5,8H2,1-3H3;1H
Names and Synonyms
- Propanoic Acid, 3-Amino-2,2-Dimethyl-, Ethyl Ester, Hydrochloride (1:1) Synonym
- Propanoic acid, 3-amino-2,2-dimethyl-, ethyl ester, hydrochloride (1:1) Synonym
- Propanoic acid, 3-amino-2,2-dimethyl-, ethyl ester, hydrochloride Synonym
- Ethyl 3-amino-2,2-dimethylpropanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.66 g/mol | CAS Common Chemistry |
| 181.66299999999998 g/mol | RDKit | |
| 181.663 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(C)(C)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2.ClH/c1-4-10-6(9)7(2,3)5-8;/h4-5,8H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HAWROYHPFXYIGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | Propanoic acid, 3-amino-2,2-dimethyl-, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.9561999999999999 | RDKit |
| 0.9562 | RDKit | |
| Molar Refractivity | 46.71640000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 181.086956432 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.
External Resources
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MW = 181.66 g/mol. Edit any field — others recompute live.
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