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Molecule
3,3-Dimethylglutaric Acid
CAS: 4839-46-7 · C7H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4839-46-7
- Molecular Formula
- C7H12O4
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
4839-46-7
SMILES
CC(C)(CC(=O)O)CC(=O)O
InChI Key
DUHQIGLHYXLKAE-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
Names and Synonyms
- 3,3-Dimethylglutaric Acid Synonym
- Pentanedioic acid, 3,3-dimethyl- Synonym
- Glutaric acid, 3,3-dimethyl- Synonym
- Glutaric acid, β,β-dimethyl- Synonym
- 3,3-Dimethylpentanedioic acid Synonym
- 3,3-Dimethylglutaric acid Synonym
- β,β-Dimethylglutaric acid Synonym
- NSC 14987 Synonym
- NSC 49114 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.16899999999998 g/mol | RDKit | |
| 160.169 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C)(C)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DUHQIGLHYXLKAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103.5 °C | CAS Common Chemistry |
| Name | 3,3-Dimethylglutaric acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.962 | RDKit |
| Molar Refractivity | 38.28659999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 160.073558864 g/mol | RDKit |
| Boiling Point | 114-115 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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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.
External Resources
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MW = 160.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O4.
