Back to Search
Molecule
2-Methylglutaric Acid
CAS: 18069-17-5 · C6H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18069-17-5
- Molecular Formula
- C6H10O4
- Molecular Mass
- 146.14 g/mol
Identifiers
CAS Registry Number
18069-17-5
SMILES
CC(CCC(=O)O)C(=O)O
InChI Key
AQYCMVICBNBXNA-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
Names and Synonyms
- 2-Methylglutaric Acid Synonym
- Pentanedioic acid, 2-methyl- Synonym
- Glutaric acid, 2-methyl- Synonym
- 2-Methylpentanedioic acid Synonym
- α-Methylglutaric acid Synonym
- 2-Methylglutaric acid Synonym
- (±)-2-Methylglutaric acid Synonym
- NSC 408456 Synonym
- NSC 5941 Synonym
- Pentanedioic acid 2-methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.14 g/mol | CAS Common Chemistry |
| 146.142 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=AQYCMVICBNBXNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-80 °C | CAS Common Chemistry |
| Name | 2-Methylglutaric acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.5718999999999997 | RDKit |
| 0.5719 | RDKit | |
| Molar Refractivity | 33.66959999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 146.0579088 g/mol | RDKit |
| Boiling Point | 195-196 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 146.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O4.
