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Molecule
1-Octyn-3-Ol
CAS: 818-72-4 · C8H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 818-72-4
- Molecular Formula
- C8H14O
- Molecular Mass
- 126.20 g/mol
Identifiers
CAS Registry Number
818-72-4
SMILES
C#CC(O)CCCCC
InChI Key
VUGRNZHKYVHZSN-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3
Names and Synonyms
- 1-Octyn-3-Ol Systematic Name
- 1-Octyn-3-ol Synonym
- 3-Hydroxyoct-1-yne Synonym
- (±)-1-Octyn-3-ol Synonym
- (RS)-1-Octyn-3-ol Synonym
- 1-Ethynyl-1-hexanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.20 g/mol | CAS Common Chemistry |
| 126.19900000000001 g/mol | RDKit | |
| 126.199 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 126.104465068 g/mol | RDKit |
| Boiling Point | 44-47 °C @ 1 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 = 126.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O.
