Back to Search
1,16-Hexadecanediol
CAS: 7735-42-4 | C16H34O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7735-42-4
Molecular Formula:
C16H34O2
Molecular Mass:
258.45 g/mol
Names and Synonyms:
1,16-Hexadecanediol
1,16-Hexadecanediol
1,16-Dihydroxyhexadecane
Identifiers:
SMILES:
OCCCCCCCCCCCCCCCCO
InChI:
InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
Key Properties
Boiling Point
197.9 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
91.2-91.5 °C
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 | 258.45 g/mol | CAS Common Chemistry |
| 258.4459999999999 g/mol | RDKit | |
| 258.255880328 g/mol | RDKit | |
| Boiling Point | 197.9 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCCCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GJBXIPOYHVMPQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91.2-91.5 °C | CAS Common Chemistry |
| Name | 1,16-Hexadecanediol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.432400000000005 | RDKit |
| Molar Refractivity | 78.80960000000006 | RDKit |
