Back to Search
Benzenepropanoic Acid, Α-Oxo-, Calcium Salt
CAS: 51828-93-4 | C9H8CaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51828-93-4
Molecular Formula:
C9H8CaO3
Molecular Mass:
204.24 g/mol
Names and Synonyms:
Benzenepropanoic Acid, Α-Oxo-, Calcium Salt
Benzenepropanoic acid, α-oxo-, calcium salt (2:1)
Benzenepropanoic acid, α-oxo-, calcium salt
Phenylpyroracemic acid calcium salt
keto-Phenylalanine calcium
α-keto-Phenylalanine calcium
Identifiers:
SMILES:
O=C(O)C(=O)Cc1ccccc1.[Ca]
InChI:
InChI=1S/C9H8O3.Ca/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.24 g/mol | CAS Common Chemistry |
| 204.238 g/mol | RDKit | |
| 204.009935096 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=C(O)C(=O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3.Ca/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=NNMACSYIOPGBTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenepropanoic acid, α-oxo-, calcium salt | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 0.502 | RDKit |
| Molar Refractivity | 48.542800000000014 | RDKit |
