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Molecule
1,16-Hexadecanediol
CAS: 7735-42-4 · C16H34O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7735-42-4
- Molecular Formula
- C16H34O2
- Molecular Mass
- 258.45 g/mol
Identifiers
CAS Registry Number
7735-42-4
SMILES
OCCCCCCCCCCCCCCCCO
InChI Key
GJBXIPOYHVMPQJ-UHFFFAOYSA-N
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
Names and Synonyms
- 1,16-Hexadecanediol Synonym
- 1,16-Hexadecanediol Synonym
- 1,16-Dihydroxyhexadecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.45 g/mol | CAS Common Chemistry |
| 258.4459999999999 g/mol | RDKit | |
| 258.446 g/mol | RDKit | |
| 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 |
| 4.4324 | RDKit | |
| Molar Refractivity | 78.80960000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 258.255880328 g/mol | RDKit |
| Boiling Point | 197.9 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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
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MW = 258.45 g/mol. Edit any field — others recompute live.
