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3-Methyl-1,3-Butanediol
CAS: 2568-33-4 | C5H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2568-33-4
Molecular Formula:
C5H12O2
Molecular Weight:
104.149 g/mol
Names and Synonyms:
3-Methyl-1,3-Butanediol
1,3-Butanediol, 3-methyl-
3-Methyl-1,3-butanediol
2-Methyl-2,4-butanediol
1,1-Dimethyl-1,3-propanediol
3-Methyl-1,3-butylene glycol
3,3-Dimethyl-1,3-propanediol
Isoprene glycol
3-Hydroxy-3-methylbutanol
1,3-Dihydroxy-3-methylbutane
NSC 62084
3-Hydroxy-3-methylbutan-1-ol
Isopentyl diol
3-Methyl-3-hydroxy-1-butyl alcohol
Identifiers:
SMILES:
CC(C)(O)CCO
InChI:
InChI=1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
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 | 104.15 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| cas-boiling-point | 202.5 °C None | Legacy Database |
| cas-canonical-smile | OCCC(O)(C)C None | Legacy Database |
| cas-density | 0.9867 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XPFCZYUVICHKDS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methyl-1,3-butanediol None | Legacy Database |
| LogP | 0.13970000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.149 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 28.000599999999988 | RDKit |
