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Molecule
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
Identifiers
CAS Registry Number
1636-27-7
SMILES
CCCC(CCC)(C(=O)O)C(=O)O
InChI Key
DIRSQLKNZQKDBK-UHFFFAOYSA-N
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)
Names and Synonyms
- Dipropylmalonic Acid Common Name
- Propanedioic acid, 2,2-dipropyl- Synonym
- Malonic acid, dipropyl- Synonym
- Propanedioic acid, dipropyl- Synonym
- 2,2-Dipropylpropanedioic acid Synonym
- 4,4-Heptanedicarboxylic acid Synonym
- Dipropylmalonic acid Synonym
- NSC 62680 Synonym
- 2,2′-Dipropylmalonic acid Synonym
- 2,2-Di-n-propylmalonic acid Synonym
- 2,2-Dipropylmalonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.223 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 |
| 1.7422 | RDKit | |
| Molar Refractivity | 47.520600000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 188.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 188.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O4.
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Propanedioic acid, 1-(1,1-dimethylethyl) 3-ethyl ester
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Heptanedioic acid, 1-ethyl ester
CAS 33018-91-6
1-Methyl Octanedioate
CAS 3946-32-5
