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Dimethyl Malate
CAS: 38115-87-6 | C6H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38115-87-6
Molecular Formula:
C6H10O5
Molecular Mass:
162.14 g/mol
Names and Synonyms:
Dimethyl Malate
Butanedioic acid, 2-hydroxy-, 1,4-dimethyl ester
Malic acid, dimethyl ester
Butanedioic acid, hydroxy-, dimethyl ester
Dimethyl malate
Dimethyl DL-malate
(RS)-Dimethyl malate
(±)-Dimethyl 2-hydroxybutanedioate
(±)-Dimethyl malate
NSC 165661
Dimethyl hydroxybutanedioate
Dimethyl 2-hydroxysuccinate
1,4-Dimethyl 2-hydroxybutanedioate
Identifiers:
SMILES:
COC(=O)CC(O)C(=O)OC
InChI:
InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3
Key Properties
Boiling Point
90 °C @ Press: 8.5 Torr
CAS Common Chemistry
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 | 162.14 g/mol | CAS Common Chemistry |
| 162.141 g/mol | RDKit | |
| 162.05282342 g/mol | RDKit | |
| Boiling Point | 90 °C @ Press: 8.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(O)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSEKNCXYRGKTBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl malate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.83 Ų | RDKit |
| LogP | -0.9166000000000003 | RDKit |
| Molar Refractivity | 34.65579999999999 | RDKit |
