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(2R)-1,2-Butanediol
CAS: 40348-66-1 | C4H10O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
40348-66-1
Molecular Formula:
C4H10O2
Molecular Weight:
90.122 g/mol
Names and Synonyms:
(2R)-1,2-Butanediol
Synonym
1,2-Butanediol, (2R)-
Synonym
1,2-Butanediol, (R)-
Synonym
(2R)-1,2-Butanediol
Synonym
(R)-(-)-1,2-Butanediol
Synonym
(-)-1,2-Butanediol
Synonym
(R)-1,2-Butanediol
Synonym
(2R)-Butane-1,2-diol
Synonym
(R)-(-)-1,2-Butanediol
Synonym
Identifiers:
SMILES:
CC[C@@H](O)CO
InChI:
InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.25039999999999996 | RDKit |
| molecular_mass | 90.12 g/mol | Legacy Database |
| cas-boiling-point | 70-72 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | OCC(O)CC None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=BMRWNKZVCUKKSR-SCSAIBSYSA-N None | Legacy Database |
| cas-name | (2R)-1,2-Butanediol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.383599999999994 | RDKit |