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Molecule
2,2-Bis(Hydroxymethyl)Butanoic Acid
CAS: 10097-02-6 · C6H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10097-02-6
- Molecular Formula
- C6H12O4
- Molecular Mass
- 148.16 g/mol
Identifiers
CAS Registry Number
10097-02-6
SMILES
CCC(CO)(CO)C(=O)O
InChI Key
JVYDLYGCSIHCMR-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)
Names and Synonyms
- 2,2-Bis(Hydroxymethyl)Butanoic Acid Systematic Name
- Butanoic acid, 2,2-bis(hydroxymethyl)- Synonym
- Butyric acid, 2,2-bis(hydroxymethyl)- Synonym
- 2,2-Bis(hydroxymethyl)butanoic acid Synonym
- 2,2-Bis(hydroxymethyl)butyric acid Synonym
- 2,2-Dimethylolbutyric acid Synonym
- 2,2-Dimethylolbutanoic acid Synonym
- α,α-Dimethylolbutanoic acid Synonym
- Nikkamer BA Synonym
- 2,2-Bis(methylol)butanoic acid Synonym
- DMBA Synonym
- Dimethylolbutyric acid Synonym
- Dimethylolbutanoic acid Synonym
- Bis(hydroxymethyl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.16 g/mol | CAS Common Chemistry |
| 148.158 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(CO)(CO)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JVYDLYGCSIHCMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-102 °C | CAS Common Chemistry |
| Name | 2,2-Bis(hydroxymethyl)butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | -0.5480000000000003 | RDKit |
| -0.548 | RDKit | |
| Molar Refractivity | 34.53139999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 148.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 148.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O4.
