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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 Weight:
188.22299999999998 g/mol
Names and Synonyms:
Dipropylmalonic Acid
2,2-Dipropylmalonic acid
NSC 62680
2,2-Dipropylpropanedioic acid
2,2-Di-n-propylmalonic acid
2,2′-Dipropylmalonic acid
Dipropylmalonic acid
Propanedioic acid, 2,2-dipropyl-
4,4-Heptanedicarboxylic acid
Propanedioic acid, dipropyl-
Malonic acid, dipropyl-
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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 188.22299999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 188.104858992 g/mol | RDKit |
| Heavy | Heavy Atom Count | 13 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 6 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 74.6 Ų | RDKit |
| Physical Properties | LogP | 1.7422000000000002 | RDKit |
| molecular_mass | 188.22 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(O)C(C(=O)O)(CCC)CCC | Legacy Database | |
| cas-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) | Legacy Database | |
| cas-inchi-key | InChIKey=DIRSQLKNZQKDBK-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 159 °C @ Solvent: Chloroform | Legacy Database | |
| cas-name | Dipropylmalonic acid | Legacy Database | |
| Molar | Molar Refractivity | 47.520600000000016 | RDKit |
