Back to Search
3-Ethyl-3-Methylpentanedioic Acid
CAS: 5345-01-7 | C8H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5345-01-7
Molecular Formula:
C8H14O4
Molecular Mass:
174.20 g/mol
Names and Synonyms:
3-Ethyl-3-Methylpentanedioic Acid
Pentanedioic acid, 3-ethyl-3-methyl-
Glutaric acid, 3-ethyl-3-methyl-
3-Ethyl-3-methylpentanedioic acid
3-Ethyl-3-methylglutaric acid
NSC 2989
Identifiers:
SMILES:
CCC(C)(CC(=O)O)CC(=O)O
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)
Key Properties
Boiling Point
261 °C
CAS Common Chemistry
Melting Point
87 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.19599999999997 g/mol | RDKit | |
| 174.089208928 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 | RDKit |
