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1,5-Dimethyl 3-Hydroxypentanedioate
CAS: 7250-55-7 | C7H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7250-55-7
Molecular Formula:
C7H12O5
Molecular Mass:
176.17 g/mol
Names and Synonyms:
1,5-Dimethyl 3-Hydroxypentanedioate
Pentanedioic acid, 3-hydroxy-, 1,5-dimethyl ester
Glutaric acid, 3-hydroxy-, dimethyl ester
Pentanedioic acid, 3-hydroxy-, dimethyl ester
1,5-Dimethyl 3-hydroxypentanedioate
Dimethyl β-hydroxyglutarate
NSC 30047
3-Hydroxyglutaric acid dimethyl ester
Dimethyl 3-hydroxyglutarate
3-Hydroxypentanedioic acid dimethyl ester
Dimethyl 3-hydroxypentanedioate
Identifiers:
SMILES:
COC(=O)CC(O)CC(=O)OC
InChI:
InChI=1S/C7H12O5/c1-11-6(9)3-5(8)4-7(10)12-2/h5,8H,3-4H2,1-2H3
Key Properties
Boiling Point
135-138 °C @ Press: 12.5 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 | 176.17 g/mol | CAS Common Chemistry |
| 176.16799999999998 g/mol | RDKit | |
| 176.068473484 g/mol | RDKit | |
| Boiling Point | 135-138 °C @ Press: 12.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(O)CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O5/c1-11-6(9)3-5(8)4-7(10)12-2/h5,8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CUPGMRSSZADEIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Dimethyl 3-hydroxypentanedioate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.83 Ų | RDKit |
| LogP | -0.5265000000000002 | RDKit |
| Molar Refractivity | 39.272800000000004 | RDKit |
