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Molecule
3-Hexyn-2-Ol
CAS: 109-50-2 · C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 109-50-2
- Molecular Formula
- C6H10O
- Molecular Mass
- 98.14 g/mol
Identifiers
CAS Registry Number
109-50-2
SMILES
CCC#CC(C)O
InChI Key
IFCAMPHNVKBSTF-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-3-4-5-6(2)7/h6-7H,3H2,1-2H3
Names and Synonyms
- 3-Hexyn-2-Ol Synonym
- 3-Hexyn-2-ol Synonym
- 2-Hydroxy-3-hexyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.14 g/mol | CAS Common Chemistry |
| 98.14499999999997 g/mol | RDKit | |
| 98.145 g/mol | RDKit | |
| Canonical SMILES | OC(C#CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-3-4-5-6(2)7/h6-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IFCAMPHNVKBSTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Hexyn-2-ol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.7806 | RDKit |
| Molar Refractivity | 29.747799999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 98.07316494 g/mol | RDKit |
| Boiling Point | 79-80 °C @ 60 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 98.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
