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7-Octyn-1-Ol
CAS: 871-91-0 | C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
871-91-0
Molecular Formula:
C8H14O
Molecular Mass:
126.20 g/mol
Names and Synonyms:
7-Octyn-1-Ol
7-Octyn-1-ol
8-Hydroxy-1-octyne
Oct-7-yne-1-ol
Oct-7-yn-1-ol
Identifiers:
SMILES:
C#CCCCCCCO
InChI:
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h1,9H,3-8H2
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 |
| 126.199 g/mol | RDKit | |
| 126.104465068 g/mol | RDKit | |
| Canonical SMILES | C#CCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h1,9H,3-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ATCNYMVVGBLQMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Octyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.5623999999999998 | RDKit |
| Molar Refractivity | 39.003800000000005 | RDKit |
