Back to Search
Molecule
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
Identifiers
CAS Registry Number
822-21-9
SMILES
CCCCCCCCC#CCCCCCCO
InChI Key
UFLJPANUONDNPT-UHFFFAOYSA-N
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
Names and Synonyms
- 7-Hexadecyn-1-Ol Synonym
- 7-Hexadecyn-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.41 g/mol | CAS Common Chemistry |
| 238.41499999999994 g/mol | RDKit | |
| 238.415 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 |
| 4.6832 | RDKit | |
| Molar Refractivity | 75.93980000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 238.22966558 g/mol | RDKit |
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
Convert
Quick conversion
MW = 238.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H30O.
