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Molecule
1,6-Hexanediol
CAS: 629-11-8 · C6H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 629-11-8
- Molecular Formula
- C6H14O2
- Molecular Mass
- 118.18 g/mol
Identifiers
CAS Registry Number
629-11-8
SMILES
OCCCCCCO
InChI Key
XXMIOPMDWAUFGU-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
Names and Synonyms
- 1,6-Hexanediol Synonym
- 1,6-Hexanediol Synonym
- Hexamethylene glycol Synonym
- Hexamethylenediol Synonym
- 1,6-Dihydroxyhexane Synonym
- α,ω-Hexanediol Synonym
- ω-Hexanediol Synonym
- NSC 508 Synonym
- 1,6-Hexylene glycol Synonym
- Hexane-1,6-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.18 g/mol | CAS Common Chemistry |
| 118.176 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.967 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,6-Hexanediol | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XXMIOPMDWAUFGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42.8 °C | CAS Common Chemistry |
| Name | 1,6-Hexanediol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.5313999999999999 | RDKit |
| 0.5314 | RDKit | |
| Molar Refractivity | 32.63959999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 118.099379688 g/mol | RDKit |
| Boiling Point | 208 °C @ 760 Torr | CAS Common Chemistry |
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
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MW = 118.18 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O2.
