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Molecule
1-Hexyn-3-Ol
CAS: 105-31-7 · C6H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-31-7
- Molecular Formula
- C6H10O
- Molecular Mass
- 98.14 g/mol
Identifiers
CAS Registry Number
105-31-7
SMILES
C#CC(O)CCC
InChI Key
LTFTWJYRQNTCHI-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3
Names and Synonyms
- 1-Hexyn-3-Ol Systematic Name
- 1-Hexyn-3-ol Synonym
- Propylethinylcarbinol Synonym
- 1-Propylpropargyl alcohol Synonym
- 3-Hydroxy-1-hexyne Synonym
- (±)-3-Hydroxyhex-1-yne Synonym
- (RS)-1-Hexyn-3-ol Synonym
- (±)-1-Hexyn-3-ol Synonym
- NSC 244896 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.14 g/mol | CAS Common Chemistry |
| 98.14500000000001 g/mol | RDKit | |
| 98.145 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8704 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 142 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTFTWJYRQNTCHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80 °C | CAS Common Chemistry |
| Name | 1-Hexyn-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.7806 | RDKit |
| Molar Refractivity | 29.747799999999987 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 |
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; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
