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1,2-Decanediol
CAS: 1119-86-4 | C10H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1119-86-4
Molecular Formula:
C10H22O2
Molecular Mass:
174.28 g/mol
Names and Synonyms:
1,2-Decanediol
1,2-Decanediol
1,2-Dihydroxydecane
1,2-Decylene glycol
n-Decane-1,2-diol
NSC 28662
SymClariol
Identifiers:
SMILES:
CCCCCCCCC(O)CO
InChI:
InChI=1S/C10H22O2/c1-2-3-4-5-6-7-8-10(12)9-11/h10-12H,2-9H2,1H3
Key Properties
Boiling Point
93-96 °C @ Press: 0.05 Torr
CAS Common Chemistry
Melting Point
48-49 °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 | 174.28 g/mol | CAS Common Chemistry |
| 174.284 g/mol | RDKit | |
| 174.161979944 g/mol | RDKit | |
| Boiling Point | 93-96 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(O)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O2/c1-2-3-4-5-6-7-8-10(12)9-11/h10-12H,2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSRSBDQINUMTIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-49 °C | CAS Common Chemistry |
| Name | 1,2-Decanediol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.0902000000000007 | RDKit |
| Molar Refractivity | 51.085600000000035 | RDKit |
