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Molecule
3-Hydroxy-3-Methylglutaric Acid
CAS: 503-49-1 · C6H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 503-49-1
- Molecular Formula
- C6H10O5
- Molecular Mass
- 162.14 g/mol
Identifiers
CAS Registry Number
503-49-1
SMILES
CC(O)(CC(=O)O)CC(=O)O
InChI Key
NPOAOTPXWNWTSH-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Hydroxy-3-Methylglutaric Acid Synonym
- Pentanedioic acid, 3-hydroxy-3-methyl- Synonym
- Glutaric acid, 3-hydroxy-3-methyl- Synonym
- 3-Hydroxy-3-methylpentanedioic acid Synonym
- 3-Hydroxy-3-methylglutaric acid Synonym
- β-Hydroxy-β-methylglutaric acid Synonym
- Meglutol Synonym
- 3-Methyl-3-hydroxyglutaric acid Synonym
- Dicrotalic acid Synonym
- CB 337 Synonym
- Mevalon Synonym
- HMGA Synonym
- Lipoglutaren Synonym
- Medroglutaric acid Synonym
- HMG Synonym
- NSC 361411 Synonym
- 3-Methyl-3-hydroxypentanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.14 g/mol | CAS Common Chemistry |
| 162.141 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 162.05282342 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 162.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O5.
