Back to Search
1,2-Dodecanediol
CAS: 1119-87-5 | C12H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1119-87-5
Molecular Formula:
C12H26O2
Molecular Mass:
202.34 g/mol
Names and Synonyms:
1,2-Dodecanediol
1,2-Dodecanediol
1,2-Dihydroxydodecane
1,2-Dodecylene glycol
n-Dodecane-1,2-diol
NSC 25930
2-Hydroxylauryl alcohol
Identifiers:
SMILES:
CCCCCCCCCCC(O)CO
InChI:
InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-10-12(14)11-13/h12-14H,2-11H2,1H3
Key Properties
Boiling Point
179-181 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
60-61 °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 | 202.34 g/mol | CAS Common Chemistry |
| 202.338 g/mol | RDKit | |
| 202.193280072 g/mol | RDKit | |
| Boiling Point | 179-181 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(O)CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-10-12(14)11-13/h12-14H,2-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZITKDVFRMRXIJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | 1,2-Dodecanediol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.8704000000000014 | RDKit |
| Molar Refractivity | 60.31960000000006 | RDKit |
