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Molecule
2,7-Dimethyl-3,5-Octadiyne-2,7-Diol
CAS: 5929-72-6 · C10H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5929-72-6
- Molecular Formula
- C10H14O2
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
5929-72-6
SMILES
CC(C)(O)C#CC#CC(C)(C)O
InChI Key
CKVWIEREOYIKNC-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c1-9(2,11)7-5-6-8-10(3,4)12/h11-12H,1-4H3
Names and Synonyms
- 2,7-Dimethyl-3,5-Octadiyne-2,7-Diol Synonym
- 3,5-Octadiyne-2,7-diol, 2,7-dimethyl- Synonym
- 2,7-Dimethyl-3,5-octadiyne-2,7-diol Synonym
- 1,1,6,6-Tetramethyl-2,4-hexadiyne-1,6-diol Synonym
- 2,7-Dimethyl-3,5-octadiyn-2,7-diol Synonym
- NSC 14256 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9001 g/cm3 @ 20 °C | 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 |
| 0.535 | RDKit | |
| Molar Refractivity | 48.14760000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 166.099379688 g/mol | RDKit |
| Boiling Point | 91-92 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 166.22 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O2.
