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2,7-Dimethyl-3,5-Octadiyne-2,7-Diol
CAS: 5929-72-6 | C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5929-72-6
Molecular Formula:
C10H14O2
Molecular Mass:
166.22 g/mol
Names and Synonyms:
2,7-Dimethyl-3,5-Octadiyne-2,7-Diol
3,5-Octadiyne-2,7-diol, 2,7-dimethyl-
2,7-Dimethyl-3,5-octadiyne-2,7-diol
1,1,6,6-Tetramethyl-2,4-hexadiyne-1,6-diol
2,7-Dimethyl-3,5-octadiyn-2,7-diol
NSC 14256
Identifiers:
SMILES:
CC(C)(O)C#CC#CC(C)(C)O
InChI:
InChI=1S/C10H14O2/c1-9(2,11)7-5-6-8-10(3,4)12/h11-12H,1-4H3
Key Properties
Boiling Point
91-92 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
129 °C
CAS Common Chemistry
Density
0.90 g/cm³
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 | 166.22 g/mol | CAS Common Chemistry |
| 166.099379688 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9001 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 91-92 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C#CC#CC(O)(C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-9(2,11)7-5-6-8-10(3,4)12/h11-12H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CKVWIEREOYIKNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | 2,7-Dimethyl-3,5-octadiyne-2,7-diol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.5349999999999999 | RDKit |
| Molar Refractivity | 48.14760000000003 | RDKit |
