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3-Octyn-1-Ol
CAS: 14916-80-4 | C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14916-80-4
Molecular Formula:
C8H14O
Molecular Mass:
126.20 g/mol
Names and Synonyms:
3-Octyn-1-Ol
3-Octyn-1-ol
NSC 67251
Identifiers:
SMILES:
CCCCC#CCCO
InChI:
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-4,7-8H2,1H3
Key Properties
Boiling Point
97 °C
CAS Common Chemistry
Density
0.88 g/cm³
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 |
| 126.19899999999998 g/mol | RDKit | |
| 126.104465068 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8765 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 97 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC#CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-4,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRZGRGVRZSDRTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Octyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.5624 | RDKit |
| Molar Refractivity | 39.003800000000005 | RDKit |
