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Molecule
Benzeneacetic Acid, Α-[(3-Ethoxy-1-Methyl-3-Oxo-1-Propen-1-Yl)Amino]-, Potassium Salt (1:1), (Αr)-
CAS: 961-69-3 · C14H17KNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 961-69-3
- Molecular Formula
- C14H17KNO4
- Molecular Mass
- 302.39 g/mol
Identifiers
CAS Registry Number
961-69-3
SMILES
CCOC(=O)C=C(C)N[C@@H](C(=O)O)c1ccccc1.[K]
InChI Key
HWZMIXRSXILFMS-BTQNPOSSSA-N
InChI
InChI=1S/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);/t13-;/m1./s1
Names and Synonyms
- Benzeneacetic Acid, Α-[(3-Ethoxy-1-Methyl-3-Oxo-1-Propen-1-Yl)Amino]-, Potassium Salt (1:1), (Αr)- Systematic Name
- Benzeneacetic acid, α-[(3-ethoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-, potassium salt (1:1), (αR)- Synonym
- Crotonic acid, 3-[(α-carboxybenzyl)amino]-, 1-ethyl ester, monopotassium salt, D-(-)- Synonym
- Benzeneacetic acid, α-[(3-ethoxy-1-methyl-3-oxo-1-propenyl)amino]-, monopotassium salt, (R)- Synonym
- Benzeneacetic acid, α-[(3-ethoxy-1-methyl-3-oxo-1-propenyl)amino]-, monopotassium salt, (αR)- Synonym
- Potassium D-(1-ethoxycarbonylpropen-2-yl)-α-aminophenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.39 g/mol | CAS Common Chemistry |
| 302.391 g/mol | RDKit | |
| 303.399 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(OCC)C=C(NC(C(=O)O)C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);/t13-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HWZMIXRSXILFMS-BTQNPOSSSA-N | CAS Common Chemistry |
| Melting Point | 229-233 °C (decomp) | CAS Common Chemistry |
| Name | Benzeneacetic acid, α-[(3-ethoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-, potassium salt (1:1), (αR)- | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.63 Ų | RDKit |
| LogP | 1.4880000000000002 | RDKit |
| 1.488 | RDKit | |
| Molar Refractivity | 76.09850000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 302.07946470400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 302.39 g/mol. Edit any field — others recompute live.
