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3-Isobutylglutaric Acid
CAS: 75143-89-4 | C9H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75143-89-4
Molecular Formula:
C9H16O4
Molecular Mass:
188.22 g/mol
Names and Synonyms:
3-Isobutylglutaric Acid
Pentanedioic acid, 3-(2-methylpropyl)-
3-(2-Methylpropyl)pentanedioic acid
3-Isobutylglutaric acid
Identifiers:
SMILES:
CC(C)CC(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C9H16O4/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)
Key Properties
Melting Point
47 °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 | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.104858992 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(CC(=O)O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=UATSLDZQNXAKMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | 3-Isobutylglutaric acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.5981 | RDKit |
| Molar Refractivity | 47.450600000000016 | RDKit |
