Back to Search
3-Hydroxy-3-Methylglutaric Acid
CAS: 503-49-1 | C6H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
503-49-1
Molecular Formula:
C6H10O5
Molecular Mass:
162.14 g/mol
Names and Synonyms:
3-Hydroxy-3-Methylglutaric Acid
Pentanedioic acid, 3-hydroxy-3-methyl-
Glutaric acid, 3-hydroxy-3-methyl-
3-Hydroxy-3-methylpentanedioic acid
3-Hydroxy-3-methylglutaric acid
β-Hydroxy-β-methylglutaric acid
Meglutol
3-Methyl-3-hydroxyglutaric acid
Dicrotalic acid
CB 337
Mevalon
HMGA
Lipoglutaren
Medroglutaric acid
HMG
NSC 361411
3-Methyl-3-hydroxypentanedioic acid
Identifiers:
SMILES:
CC(O)(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
Key Properties
Melting Point
108-109 °C
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 | |
| Canonical SMILES | O=C(O)CC(O)(C)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-3-methylglutaric acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | -0.3132 | RDKit |
| Molar Refractivity | 35.1294 | RDKit |
