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Molecule
D-Malic Acid
CAS: 636-61-3 · C4H6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 636-61-3
- Molecular Formula
- C4H6O5
- Molecular Mass
- 134.09 g/mol
Identifiers
CAS Registry Number
636-61-3
SMILES
O=C(O)C[C@@H](O)C(=O)O
InChI Key
BJEPYKJPYRNKOW-UWTATZPHSA-N
InChI
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
Names and Synonyms
- D-Malic Acid Common Name
- Butanedioic acid, 2-hydroxy-, (2R)- Synonym
- Malic acid, D- Synonym
- Butanedioic acid, hydroxy-, (R)- Synonym
- Butanedioic acid, hydroxy-, (2R)- Synonym
- (2R)-2-Hydroxybutanedioic acid Synonym
- D-Malic acid Synonym
- (+)-Malic acid Synonym
- D-(+)-Malic acid Synonym
- (R)-(+)-Malic acid Synonym
- (R)-Malic acid Synonym
- (2R)-Malic acid Synonym
- D-(+)-2-Hydroxysuccinic acid Synonym
- (R)-2-Hydroxysuccinic acid Synonym
- (R)-Malic acid Synonym
- (2R)-2-Hydroxysuccinic acid Synonym
- (R)-2-Hydroxysuccinate Synonym
- (2R)-2-Hydroxybutanedioic acid Synonym
- (R)-2-Hydroxysuccinic acid 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 | |
| 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)/t2-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BJEPYKJPYRNKOW-UWTATZPHSA-N | CAS Common Chemistry |
| Melting Point | 98-100 °C | CAS Common Chemistry |
| Name | D-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
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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.
