Back to Search
Dipropylmalonic Acid
CAS: 1636-27-7 | C9H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1636-27-7
Molecular Formula:
C9H16O4
Molecular Mass:
188.22 g/mol
Names and Synonyms:
Dipropylmalonic Acid
Propanedioic acid, 2,2-dipropyl-
Malonic acid, dipropyl-
Propanedioic acid, dipropyl-
2,2-Dipropylpropanedioic acid
4,4-Heptanedicarboxylic acid
Dipropylmalonic acid
NSC 62680
2,2′-Dipropylmalonic acid
2,2-Di-n-propylmalonic acid
2,2-Dipropylmalonic acid
Identifiers:
SMILES:
CCCC(CCC)(C(=O)O)C(=O)O
InChI:
InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)
Key Properties
Melting Point
159 °C @ Solvent: Chloroform
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)C(C(=O)O)(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=DIRSQLKNZQKDBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | Dipropylmalonic 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 | 1.7422000000000002 | RDKit |
| Molar Refractivity | 47.520600000000016 | RDKit |
