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Molecule
4-Pentyn-2-Ol
CAS: 2117-11-5 · C5H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2117-11-5
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
2117-11-5
SMILES
C#CCC(C)O
InChI Key
JTHLRRZARWSHBE-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c1-3-4-5(2)6/h1,5-6H,4H2,2H3
Names and Synonyms
- 4-Pentyn-2-Ol Synonym
- 4-Pentyn-2-ol Synonym
- 4-Pentyne-2-ol Synonym
- 1-Pentyn-4-ol Synonym
- 4-Hydroxy-1-pentyne Synonym
- (±)-4-Pentyn-2-ol Synonym
- (RS)-4-Pentyn-2-ol Synonym
- (RS)-1-Pentyn-4-ol Synonym
- 1-Methyl-3-butyn-1-ol Synonym
- 1-Methyl-3-butynyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.118 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8918 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 128 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-3-4-5(2)6/h1,5-6H,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JTHLRRZARWSHBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pentyn-2-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
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 = 84.12 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
