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Molecule
2-Methyl-1-Phenyl-3-Butyne-1,2-Diol
CAS: 2033-94-5 · C11H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2033-94-5
- Molecular Formula
- C11H12O2
- Molecular Mass
- 176.21 g/mol
Identifiers
CAS Registry Number
2033-94-5
SMILES
C#CC(C)(O)C(O)c1ccccc1
InChI Key
GQOXDWHRXDPZJK-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O2/c1-3-11(2,13)10(12)9-7-5-4-6-8-9/h1,4-8,10,12-13H,2H3
Names and Synonyms
- 2-Methyl-1-Phenyl-3-Butyne-1,2-Diol Synonym
- 3-Butyne-1,2-diol, 2-methyl-1-phenyl- Synonym
- 2-Methyl-1-phenyl-3-butyne-1,2-diol Synonym
- Centalun Synonym
- 3-Methyl-3,4-dihydroxy-4-phenyl-1-butyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.21 g/mol | CAS Common Chemistry |
| 176.21499999999997 g/mol | RDKit | |
| 176.215 g/mol | RDKit | |
| Canonical SMILES | C#CC(O)(C)C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c1-3-11(2,13)10(12)9-7-5-4-6-8-9/h1,4-8,10,12-13H,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GQOXDWHRXDPZJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-65 °C | CAS Common Chemistry |
| Name | 2-Methyl-1-phenyl-3-butyne-1,2-diol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.1042 | RDKit |
| Molar Refractivity | 50.85860000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 176.083729624 g/mol | RDKit |
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 |
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200 ppm
180
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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 = 176.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O2.
