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Molecule
2-(1-Methylethyl)Propanedioic Acid
CAS: 601-79-6 · C6H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 601-79-6
- Molecular Formula
- C6H10O4
- Molecular Mass
- 146.14 g/mol
Identifiers
CAS Registry Number
601-79-6
SMILES
CC(C)C(C(=O)O)C(=O)O
InChI Key
DQEUFPARIOFOAI-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)
Names and Synonyms
- 2-(1-Methylethyl)Propanedioic Acid Synonym
- Propanedioic acid, 2-(1-methylethyl)- Synonym
- NSC 120711 Synonym
- 2-Isopropylmalonic acid Synonym
- 2-Propan-2-ylpropanedioic acid Synonym
- 2-(Propan-2-yl)propanedioic acid Synonym
- Malonic acid, isopropyl- Synonym
- Propanedioic acid, (1-methylethyl)- Synonym
- 2-(1-Methylethyl)propanedioic acid Synonym
- Isopropylmalonic acid Synonym
- α-Carboxyisovaleric acid Synonym
- NSC 1168 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)C(C(=O)O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DQEUFPARIOFOAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | 2-(1-Methylethyl)propanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.42779999999999985 | RDKit |
| 0.4278 | RDKit | |
| Molar Refractivity | 33.59959999999999 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 |
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 = 146.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O4.
