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Molecule
1,4-Butynediol
CAS: 110-65-6 · C4H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-65-6
- Molecular Formula
- C4H6O2
- Molecular Mass
- 86.09 g/mol
Identifiers
CAS Registry Number
110-65-6
SMILES
OCC#CCO
InChI Key
DLDJFQGPPSQZKI-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.09 g/mol | CAS Common Chemistry |
| 86.08999999999999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Butynediol | CAS Common Chemistry |
| Canonical SMILES | OCC#CCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DLDJFQGPPSQZKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | 2-Butyne-1,4-diol | CAS Common Chemistry |
| 1,4-Butynediol | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -1.0256 | RDKit |
| Molar Refractivity | 21.947599999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 86.036779432 g/mol | RDKit |
| Boiling Point | 238 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 86.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O2.
