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1,2-Hexadecanediol
CAS: 6920-24-7 | C16H34O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6920-24-7
Molecular Formula:
C16H34O2
Molecular Mass:
258.45 g/mol
Names and Synonyms:
1,2-Hexadecanediol
1,2-Hexadecanediol
1,2-Dihydroxyhexadecane
2-Hydroxycetyl alcohol
1,2-Hexadecylene glycol
NSC 71525
Identifiers:
SMILES:
CCCCCCCCCCCCCCC(O)CO
InChI:
InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16-18H,2-15H2,1H3
Key Properties
Melting Point
73.5-73.6 °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 | |
| Canonical SMILES | OCC(O)CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16-18H,2-15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTOOAFQCTJZDRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73.5-73.6 °C | CAS Common Chemistry |
| Name | 1,2-Hexadecanediol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.430800000000005 | RDKit |
| Molar Refractivity | 78.78760000000005 | RDKit |
