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2-(1-Methylethyl)Propanedioic Acid
CAS: 601-79-6 | C6H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
601-79-6
Molecular Formula:
C6H10O4
Molecular Weight:
146.142 g/mol
Names and Synonyms:
2-(1-Methylethyl)Propanedioic Acid
Propanedioic acid, 2-(1-methylethyl)-
NSC 120711
2-Isopropylmalonic acid
2-Propan-2-ylpropanedioic acid
2-(Propan-2-yl)propanedioic acid
Malonic acid, isopropyl-
Propanedioic acid, (1-methylethyl)-
2-(1-Methylethyl)propanedioic acid
Isopropylmalonic acid
α-Carboxyisovaleric acid
NSC 1168
Identifiers:
SMILES:
CC(C)C(C(=O)O)C(=O)O
InChI:
InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(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 |
|---|
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 | 3 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 | 0.42779999999999985 | RDKit |
| molecular_mass | 146.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(C(=O)O)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=DQEUFPARIOFOAI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 130 °C None | Legacy Database |
| cas-name | 2-(1-Methylethyl)propanedioic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.59959999999999 | RDKit |
