Back to Search
Molecule
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
Identifiers
CAS Registry Number
51828-93-4
SMILES
O=C(O)C(=O)Cc1ccccc1.[Ca]
InChI Key
NNMACSYIOPGBTI-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3.Ca/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12);
Names and Synonyms
- Benzenepropanoic Acid, Α-Oxo-, Calcium Salt Systematic Name
- Benzenepropanoic acid, α-oxo-, calcium salt (2:1) Synonym
- Benzenepropanoic acid, α-oxo-, calcium salt Synonym
- Phenylpyroracemic acid calcium salt Synonym
- keto-Phenylalanine calcium Synonym
- α-keto-Phenylalanine calcium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.24 g/mol | CAS Common Chemistry |
| 204.238 g/mol | RDKit | |
| 206.254 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 204.009935096 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
Convert
Quick conversion
MW = 204.24 g/mol. Edit any field — others recompute live.
