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2,5-Dimethyl-3-Hexyne-2,5-Diol
CAS: 142-30-3 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142-30-3
Molecular Formula:
C8H14O2
Molecular Weight:
142.198 g/mol
Names and Synonyms:
2,5-Dimethyl-3-Hexyne-2,5-Diol
Olfine Y
NSC 8340
NSC 117261
Tetramethyl-2-butyne-1,4-diol
Tetramethyl-2-butynediol
2,5-Dimethyl-3-hexyn-2,5-diol
2,5-Dimethyl-2,5-dihydroxy-3-hexyne
2,5-Dihydroxy-2,5-dimethyl-3-hexyne
Kemitracin 50
D 43
2,5-Dimethyl-3-hexyne-2,5-diol
3-Hexyne-2,5-diol, 2,5-dimethyl-
Identifiers:
SMILES:
CC(C)(O)C#CC(C)(C)O
InChI:
InChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.198 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5316000000000001 | RDKit |
| molecular_mass | 142.20 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 205 °C @ Press: 759 Torr None | Legacy Database |
| cas-canonical-smile | OC(C#CC(O)(C)C)(C)C None | Legacy Database |
| cas-density | 0.949 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IHJUECRFYCQBMW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 95 °C None | Legacy Database |
| cas-name | 2,5-Dimethyl-3-hexyne-2,5-diol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.37160000000001 | RDKit |
