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Molecule
1-Pentyn-3-Ol
CAS: 4187-86-4 · C5H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4187-86-4
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
4187-86-4
SMILES
C#CC(O)CC
InChI Key
LBSKEFWQPNVWTP-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3
Names and Synonyms
- 1-Pentyn-3-Ol Systematic Name
- 1-Pentyn-3-ol Synonym
- Ethylethynylcarbinol Synonym
- 3-Hydroxy-1-pentyne Synonym
- (RS)-1-Pentyn-3-ol Synonym
- NSC 60556 Synonym
- Pent-1-yn-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.11800000000001 g/mol | RDKit | |
| 84.118 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8926 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 125 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LBSKEFWQPNVWTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Pentyn-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.3905 | RDKit |
| Molar Refractivity | 25.13079999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 84.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 84.12 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
