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Molecule
3-Butyn-1-Ol
CAS: 927-74-2 · C4H6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 927-74-2
- Molecular Formula
- C4H6O
- Molecular Mass
- 70.09 g/mol
Identifiers
CAS Registry Number
927-74-2
SMILES
C#CCCO
InChI Key
OTJZCIYGRUNXTP-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2
Names and Synonyms
- 3-Butyn-1-Ol Synonym
- 3-Butyn-1-ol Synonym
- 4-Hydroxy-1-butyne Synonym
- 3-Butynyl alcohol Synonym
- 1-Hydroxy-3-butyne Synonym
- NSC 9708 Synonym
- 3-Butyn-1-yl alcohol Synonym
- 1-Butyn-4-ol Synonym
- (2-Hydroxyethyl)acetylene Synonym
- 3-Butynol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.09 g/mol | CAS Common Chemistry |
| 70.091 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9236 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 129 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OTJZCIYGRUNXTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -63.6 °C | CAS Common Chemistry |
| Name | 3-Butyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.0020000000000000018 | RDKit |
| 0.002 | RDKit | |
| Molar Refractivity | 20.5358 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 70.041864812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 70.09 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O.
