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(2R)-2-Methyl-1,4-Butanediol
CAS: 22644-28-6 | C5H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22644-28-6
Molecular Formula:
C5H12O2
Molecular Weight:
104.149 g/mol
Names and Synonyms:
(2R)-2-Methyl-1,4-Butanediol
1,4-Butanediol, 2-methyl-, (2R)-
1,4-Butanediol, 2-methyl-, (R)-(+)-
1,4-Butanediol, 2-methyl-, (R)-
(2R)-2-Methyl-1,4-butanediol
(R)-2-Methyl-1,4-butanediol
(R)-2-Methylbutane-1,4-diol
(R)-2-Methylbutan-1,4-diol
(2R)-2-Methylbutane-1,4-diol
Identifiers:
SMILES:
C[C@@H](CO)CCO
InChI:
InChI=1S/C5H12O2/c1-5(4-7)2-3-6/h5-7H,2-4H2,1H3/t5-/m1/s1
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 |
| cas-boiling-point | 131-132 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | OCCC(C)CO None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O2/c1-5(4-7)2-3-6/h5-7H,2-4H2,1H3/t5-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=MWCBGWLCXSUTHK-RXMQYKEDSA-N None | Legacy Database |
| cas-name | (2R)-2-Methyl-1,4-butanediol None | Legacy Database |
| LogP | -0.0028000000000000247 | 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 | 3 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 | 27.95259999999999 | RDKit |
