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Molecule
3-Ethyl-3-Methylpentanedioic Acid
CAS: 5345-01-7 · C8H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5345-01-7
- Molecular Formula
- C8H14O4
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
5345-01-7
SMILES
CCC(C)(CC(=O)O)CC(=O)O
InChI Key
XAWFHZMTJUGGEE-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4/c1-3-8(2,4-6(9)10)5-7(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12)
Names and Synonyms
- 3-Ethyl-3-Methylpentanedioic Acid Synonym
- Pentanedioic acid, 3-ethyl-3-methyl- Synonym
- Glutaric acid, 3-ethyl-3-methyl- Synonym
- 3-Ethyl-3-methylpentanedioic acid Synonym
- 3-Ethyl-3-methylglutaric acid Synonym
- NSC 2989 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.19599999999997 g/mol | RDKit | |
| 174.196 g/mol | RDKit | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(C)(CC(=O)O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4/c1-3-8(2,4-6(9)10)5-7(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XAWFHZMTJUGGEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C | CAS Common Chemistry |
| Name | 3-Ethyl-3-methylpentanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.3521 | RDKit |
| Molar Refractivity | 42.9036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 174.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4.
