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Molecule
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
Identifiers
CAS Registry Number
7250-55-7
SMILES
COC(=O)CC(O)CC(=O)OC
InChI Key
CUPGMRSSZADEIW-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O5/c1-11-6(9)3-5(8)4-7(10)12-2/h5,8H,3-4H2,1-2H3
Names and Synonyms
- 1,5-Dimethyl 3-Hydroxypentanedioate Synonym
- Pentanedioic acid, 3-hydroxy-, 1,5-dimethyl ester Synonym
- Glutaric acid, 3-hydroxy-, dimethyl ester Synonym
- Pentanedioic acid, 3-hydroxy-, dimethyl ester Synonym
- 1,5-Dimethyl 3-hydroxypentanedioate Synonym
- Dimethyl β-hydroxyglutarate Synonym
- NSC 30047 Synonym
- 3-Hydroxyglutaric acid dimethyl ester Synonym
- Dimethyl 3-hydroxyglutarate Synonym
- 3-Hydroxypentanedioic acid dimethyl ester Synonym
- Dimethyl 3-hydroxypentanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.16799999999998 g/mol | RDKit | |
| 176.168 g/mol | RDKit | |
| 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 |
| -0.5265 | RDKit | |
| Molar Refractivity | 39.272800000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 176.068473484 g/mol | RDKit |
| Boiling Point | 135-138 °C @ 12.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 176.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O5.
