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Molecule
Malic Acid
CAS: 6915-15-7 · C4H6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6915-15-7
- Molecular Formula
- C4H6O5
- Molecular Mass
- 134.09 g/mol
Identifiers
CAS Registry Number
6915-15-7
SMILES
O=C(O)CC(O)C(=O)O
InChI Key
BJEPYKJPYRNKOW-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
Names and Synonyms
- Malic Acid Common Name
- Butanedioic acid, 2-hydroxy- Synonym
- Malic acid Synonym
- Butanedioic acid, hydroxy- Synonym
- 2-Hydroxybutanedioic acid Synonym
- α-Hydroxysuccinic acid Synonym
- Hydroxysuccinic acid Synonym
- 2-Hydroxyethane-1,2-dicarboxylic acid Synonym
- Pomalus Acid Synonym
- Deoxytetraric acid Synonym
- 2-Hydroxysuccinic acid Synonym
- Musashi-no-Ringosan Synonym
- Hydroxybutanedioic acid Synonym
- dl-Malic acid Synonym
- FDA 2018 Synonym
- (±)-Malic acid Synonym
- DL-Malic acid Synonym
- R,S(±)-Malic acid Synonym
- E 296 Synonym
- NSC 25941 Synonym
- Nanoveson M Synonym
- Xeros Synonym
- Monohydroxybutanedioic acid Synonym
- Purac Powder MA Synonym
- Purac MA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.09 g/mol | CAS Common Chemistry |
| 134.087 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Malic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BJEPYKJPYRNKOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | Malic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | -1.0934000000000001 | RDKit |
| -1.0934 | RDKit | |
| Molar Refractivity | 25.895399999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 134.021523292 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 = 134.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O5.
