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2-Methyl-1,3-Propanediol
CAS: 2163-42-0 | C4H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2163-42-0
Molecular Formula:
C4H10O2
Molecular Weight:
90.122 g/mol
Names and Synonyms:
2-Methyl-1,3-Propanediol
Synonym
1,3-Propanediol, 2-methyl-
Synonym
2-Methyl-1,3-propanediol
Synonym
β-Hydroxyisobutanol
Synonym
MPDiol
Synonym
1,3-Dihydroxyisobutane
Synonym
Methylpropanediol
Synonym
2-Methylpropane-1,3-diol
Synonym
1,3-Dihydroxy-2-methylpropane
Synonym
2-Methyl-1,3-propylene glycol
Synonym
Polyol 4
Synonym
1,3-Isobutanediol
Synonym
Identifiers:
SMILES:
CC(CO)CO
InChI:
InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 90.12 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| cas-boiling-point | 195 °C None | Legacy Database |
| cas-canonical-smile | OCC(C)CO None | Legacy Database |
| cas-density | 1.020 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QWGRWMMWNDWRQN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -91 °C None | Legacy Database |
| cas-name | 2-Methyl-1,3-propanediol None | Legacy Database |
| LogP | -0.3929 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.122 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.335599999999996 | RDKit |