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Molecule
Butylmalonic Acid
CAS: 534-59-8 · C7H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 534-59-8
- Molecular Formula
- C7H12O4
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
534-59-8
SMILES
CCCCC(C(=O)O)C(=O)O
InChI Key
MCRZWYDXIGCFKO-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
Names and Synonyms
- Butylmalonic Acid Synonym
- Propanedioic acid, 2-butyl- Synonym
- Malonic acid, butyl- Synonym
- Propanedioic acid, butyl- Synonym
- 2-Butylpropanedioic acid Synonym
- n-Butylmalonic acid Synonym
- 1,1-Pentanedicarboxylic acid Synonym
- 2-n-Butylmalonic acid Synonym
- Butylmalonic acid Synonym
- 2-Butylmalonic acid Synonym
- α-Carboxycaproic acid Synonym
- NSC 791 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.16899999999998 g/mol | RDKit | |
| 160.169 g/mol | RDKit | |
| Boiling Point | 237.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C(=O)O)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MCRZWYDXIGCFKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104.5 °C | CAS Common Chemistry |
| Name | Butylmalonic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.962 | RDKit |
| Molar Refractivity | 38.286599999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 160.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 160.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O4.
