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Purac MA
CAS: 617-48-1 | C4H6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
617-48-1
Molecular Formula:
C4H6O5
Molecular Weight:
134.087 g/mol
Names and Synonyms:
Purac MA
Malic Acid
Butanedioic acid, 2-hydroxy-
Malic acid
Butanedioic acid, hydroxy-
2-Hydroxybutanedioic acid
α-Hydroxysuccinic acid
Hydroxysuccinic acid
2-Hydroxyethane-1,2-dicarboxylic acid
Pomalus Acid
Deoxytetraric acid
2-Hydroxysuccinic acid
Musashi-no-Ringosan
Hydroxybutanedioic acid
dl-Malic acid
FDA 2018
(±)-Malic acid
DL-Malic acid
R,S(±)-Malic acid
E 296
NSC 25941
Nanoveson M
Xeros
Monohydroxybutanedioic acid
Purac Powder MA
Identifiers:
SMILES:
O=C(O)CC(O)C(=O)O
InChI:
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CC(O)C(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=BJEPYKJPYRNKOW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 131 °C None | Legacy Database |
| cas-name | Malic acid None | Legacy Database |
| LogP | -1.0934000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.087 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.021523292 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 94.83 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.895399999999995 | RDKit |
