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Molecule
4-Pentyn-1-Ol
CAS: 5390-04-5 · C5H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5390-04-5
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
5390-04-5
SMILES
C#CCCCO
InChI Key
CRWVOXFUXPYTRK-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2
Names and Synonyms
- 4-Pentyn-1-Ol Synonym
- 4-Pentyn-1-ol Synonym
- 1-Pentyn-5-ol Synonym
- 1-Hydroxy-4-pentyne Synonym
- 5-Hydroxy-1-pentyne Synonym
- Pent-4-yne-1-ol Synonym
- NSC 5274 Synonym
- (3-Hydroxypropyl)acetylene Synonym
- Pent-4-yn-1-ol Synonym
- Pentyne 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 | 0.91 g/cm³ | CAS Common Chemistry |
| 0.909 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Boiling Point | 154 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CRWVOXFUXPYTRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pentyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.39209999999999995 | RDKit |
| 0.3921 | RDKit | |
| Molar Refractivity | 25.15279999999999 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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
