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(2R,3R)-Butanediol
CAS: 24347-58-8 | C4H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24347-58-8
Molecular Formula:
C4H10O2
Molecular Weight:
90.122 g/mol
Names and Synonyms:
(2R,3R)-Butanediol
Synonym
2,3-Butanediol, (2R,3R)-
Synonym
2,3-Butanediol, (2R,3R)-(-)-
Synonym
2,3-Butanediol, [R-(R*,R*)]-
Synonym
(2R,3R)-2,3-Butanediol
Synonym
levo-2,3-Butanediol
Synonym
(-)-2,3-Butanediol
Synonym
(R,R)-(-)-2,3-Butanediol
Synonym
(-)-(2R,3R)-2,3-Butanediol
Synonym
D-(-)-2,3-Butanediol
Synonym
(-)-(2R,3R)-Butanediol
Synonym
D-2,3-Butanediol
Synonym
(2R,3R)-(-)-2,3-Butanediol
Synonym
(R,R)-2,3-Butanediol
Synonym
(2R,3R)-Butanediol
Synonym
Identifiers:
SMILES:
C[C@@H](O)[C@@H](C)O
InChI:
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/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 | 90.12 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| cas-boiling-point | 77.3-77.4 °C None | Legacy Database |
| cas-canonical-smile | OC(C)C(O)C None | Legacy Database |
| cas-density | 0.9869 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=OWBTYPJTUOEWEK-QWWZWVQMSA-N None | Legacy Database |
| cas-melting-point | 19.4-19.7 °C None | Legacy Database |
| cas-name | (2R,3R)-Butanediol None | Legacy Database |
| LogP | -0.252 | 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 | 1 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 | 23.361599999999996 | RDKit |