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Molecule
2-Methyl-1,2-Propanediol
CAS: 558-43-0 · C4H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 558-43-0
- Molecular Formula
- C4H10O2
- Molecular Mass
- 90.12 g/mol
Identifiers
CAS Registry Number
558-43-0
SMILES
CC(C)(O)CO
InChI Key
BTVWZWFKMIUSGS-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3
Names and Synonyms
- 2-Methyl-1,2-Propanediol Synonym
- 1,2-Propanediol, 2-methyl- Synonym
- 2-Methyl-1,2-propanediol Synonym
- Isobutylene glycol Synonym
- Isobutene glycol Synonym
- 2-Hydroxy-2-methylpropanol Synonym
- 1,2-Dihydroxyisobutane Synonym
- 2-Methyl-2-hydroxypropanol Synonym
- 1,2-Dihydroxy-2-methylpropane Synonym
- 1,1-Dimethyl-1,2-ethanediol Synonym
- 2-Methyl-2-hydroxy-1-propanol Synonym
- 2-Hydroxy-2-methyl-1-propyl alcohol Synonym
- 2-Methyl-2-hydroxy-1-propyl alcohol Synonym
- 1,1-Dimethylethylene glycol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.12 g/mol | CAS Common Chemistry |
| 90.122 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.997 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 176 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTVWZWFKMIUSGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.25039999999999996 | RDKit |
| -0.2504 | RDKit | |
| Molar Refractivity | 23.383599999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 90.06807956 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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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 90.12 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O2.
