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1-Octyn-3-Ol
CAS: 818-72-4 | C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
818-72-4
Molecular Formula:
C8H14O
Molecular Mass:
126.20 g/mol
Names and Synonyms:
1-Octyn-3-Ol
1-Octyn-3-ol
3-Hydroxyoct-1-yne
(±)-1-Octyn-3-ol
(RS)-1-Octyn-3-ol
1-Ethynyl-1-hexanol
Identifiers:
SMILES:
C#CC(O)CCCCC
InChI:
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3
Key Properties
Boiling Point
44-47 °C @ Press: 1 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.20 g/mol | CAS Common Chemistry |
| 126.19900000000001 g/mol | RDKit | |
| 126.104465068 g/mol | RDKit | |
| Boiling Point | 44-47 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | C#CC(O)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VUGRNZHKYVHZSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Octyn-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.5608 | RDKit |
| Molar Refractivity | 38.98180000000001 | RDKit |
