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3-Methylglutaric Acid
CAS: 626-51-7 | C6H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-51-7
Molecular Formula:
C6H10O4
Molecular Mass:
146.14 g/mol
Names and Synonyms:
3-Methylglutaric Acid
Pentanedioic acid, 3-methyl-
Glutaric acid, 3-methyl-
Glutaric acid, β-methyl-
3-Methylpentanedioic acid
3-Methylglutaric acid
β-Methylglutaric acid
NSC 14870
Identifiers:
SMILES:
CC(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
Key Properties
Boiling Point
165-167 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
87 °C
CAS Common Chemistry
Density
1.12 g/cm³
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 | 146.14 g/mol | CAS Common Chemistry |
| 146.142 g/mol | RDKit | |
| 146.0579088 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1168 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 165-167 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(C)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=XJMMNTGIMDZPMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C | CAS Common Chemistry |
| Name | 3-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 |
| Molar Refractivity | 33.66959999999999 | RDKit |
