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Molecule
1,12-Dodecanediol
CAS: 5675-51-4 · C12H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5675-51-4
- Molecular Formula
- C12H26O2
- Molecular Mass
- 202.34 g/mol
Identifiers
CAS Registry Number
5675-51-4
SMILES
OCCCCCCCCCCCCO
InChI Key
GHLKSLMMWAKNBM-UHFFFAOYSA-N
InChI
InChI=1S/C12H26O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,1-12H2
Names and Synonyms
- 1,12-Dodecanediol Synonym
- 1,12-Dodecanediol Synonym
- 1,12-Dihydroxydodecane Synonym
- n-Dodecane-1,12-diol Synonym
- α,ω-Dodecanediol Synonym
- NSC 81250 Synonym
- D 0969 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.34 g/mol | CAS Common Chemistry |
| 202.33799999999997 g/mol | RDKit | |
| 202.338 g/mol | RDKit | |
| Canonical SMILES | OCCCCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C12H26O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GHLKSLMMWAKNBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81.3 °C | CAS Common Chemistry |
| Name | 1,12-Dodecanediol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.872000000000002 | RDKit |
| 2.872 | RDKit | |
| Molar Refractivity | 60.34160000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 202.193280072 g/mol | RDKit |
| Boiling Point | 175-180 °C @ 3 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 = 202.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H26O2.
