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3,6-Dimethyl-4-Octyne-3,6-Diol
CAS: 78-66-0 | C10H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-66-0
Molecular Formula:
C10H18O2
Molecular Mass:
170.25 g/mol
Names and Synonyms:
3,6-Dimethyl-4-Octyne-3,6-Diol
4-Octyne-3,6-diol, 3,6-dimethyl-
3,6-Dimethyl-4-octyne-3,6-diol
Surfynol 82
2,5-Diethyl-3-hexyne-2,5-diol
Surfynol 85
3,6-Dihydroxy-3,6-dimethyl-4-octyne
NSC 1025
NSC 406738
Tuyile FS 82
Identifiers:
SMILES:
CCC(C)(O)C#CC(C)(O)CC
InChI:
InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3
Key Properties
Boiling Point
215-220 °C
CAS Common Chemistry
Melting Point
54 °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 | 170.25 g/mol | CAS Common Chemistry |
| 170.25199999999995 g/mol | RDKit | |
| 170.130679816 g/mol | RDKit | |
| Boiling Point | 215-220 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C#CC(O)(C)CC)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NUYADIDKTLPDGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 3,6-Dimethyl-4-octyne-3,6-diol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.3117999999999999 | RDKit |
| Molar Refractivity | 49.60560000000003 | RDKit |
