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2,3-Butanediol
CAS: 513-85-9 | C4H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
513-85-9
Molecular Formula:
C4H10O2
Molecular Weight:
90.122 g/mol
Names and Synonyms:
2,3-Butanediol
Common Name
1,2-Dimethyl-1,2-ethanediol
Synonym
2,3-Butylene glycol
Synonym
Dimethylethylene glycol
Synonym
2,3-Dihydroxybutane
Synonym
2,3-Butanediol
Synonym
Identifiers:
SMILES:
CC(O)C(C)O
InChI:
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.252 | RDKit |
| molecular_mass | 90.12 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,3-Butanediol None | Legacy Database |
| cas-boiling-point | 182 °C None | Legacy Database |
| cas-canonical-smile | OC(C)C(O)C None | Legacy Database |
| cas-density | 1.0033 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OWBTYPJTUOEWEK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 7.6 °C None | Legacy Database |
| cas-name | 2,3-Butanediol None | Legacy Database |
| wikipedia-name | 2,3-Butanediol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.361599999999996 | RDKit |