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1,4-Butynediol
CAS: 110-65-6 | C4H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-65-6
Molecular Formula:
C4H6O2
Molecular Weight:
86.08999999999999 g/mol
Names and Synonyms:
1,4-Butynediol
Synonym
2-Butyne-1,4-diol
Synonym
1,4-Butynediol
Synonym
Butynediol
Synonym
Bis(hydroxymethyl)acetylene
Synonym
2-Butynediol
Synonym
1,4-Dihydroxy-2-butyne
Synonym
NSC 834
Synonym
Identifiers:
SMILES:
OCC#CCO
InChI:
InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2
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 | 86.08999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.036779432 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 | 0 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 | -1.0256 | RDKit |
| molecular_mass | 86.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,4-Butynediol None | Legacy Database |
| cas-boiling-point | 238 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OCC#CCO None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DLDJFQGPPSQZKI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 58 °C None | Legacy Database |
| cas-name | 2-Butyne-1,4-diol None | Legacy Database |
| wikipedia-name | 1,4-Butynediol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.947599999999994 | RDKit |