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7-Hexadecyn-1-Ol
CAS: 822-21-9 | C16H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
822-21-9
Molecular Formula:
C16H30O
Molecular Mass:
238.41 g/mol
Names and Synonyms:
7-Hexadecyn-1-Ol
7-Hexadecyn-1-ol
Identifiers:
SMILES:
CCCCCCCCC#CCCCCCCO
InChI:
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-8,11-16H2,1H3
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 | 238.41 g/mol | CAS Common Chemistry |
| 238.41499999999994 g/mol | RDKit | |
| 238.22966558 g/mol | RDKit | |
| Canonical SMILES | OCCCCCCC#CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-8,11-16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UFLJPANUONDNPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Hexadecyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.683200000000005 | RDKit |
| Molar Refractivity | 75.93980000000005 | RDKit |
