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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 Weight:
146.142 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)
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 |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 146.142 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 146.0579088 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 4 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 74.6 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.5718999999999997 | RDKit |
molecular_mass | 146.14 g/mol | Legacy Database |
density | 1.12 g/cm³ | Legacy Database |
cas-boiling-point | 165-167 °C @ Press: 0.5 Torr None | Legacy Database |
cas-canonical-smile | O=C(O)CC(C)CC(=O)O None | Legacy Database |
cas-density | 1.1168 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) None | Legacy Database |
cas-inchi-key | InChIKey=XJMMNTGIMDZPMU-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 87 °C None | Legacy Database |
cas-name | 3-Methylglutaric acid None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 33.66959999999999 | RDKit |