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Molecule
2-Phenyl-3-Butyn-2-Ol
CAS: 127-66-2 · C10H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127-66-2
- Molecular Formula
- C10H10O
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
127-66-2
SMILES
C#CC(C)(O)c1ccccc1
InChI Key
KSLSOBUAIFEGLT-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3
Names and Synonyms
- 2-Phenyl-3-Butyn-2-Ol Synonym
- Benzenemethanol, α-ethynyl-α-methyl- Synonym
- 3-Butyn-2-ol, 2-phenyl- Synonym
- Benzyl alcohol, α-ethynyl-α-methyl- Synonym
- α-Ethynyl-α-methylbenzenemethanol Synonym
- 3-Phenyl-1-butyn-3-ol Synonym
- Methylphenylethynylcarbinol Synonym
- 2-Phenyl-3-butyn-2-ol Synonym
- Ethynylmethylphenylcarbinol Synonym
- 2-Hydroxy-2-phenyl-3-butyne Synonym
- 3-Phenylbutyn-3-ol Synonym
- 2-Phenyl-2-hydroxy-3-butyne Synonym
- NSC 4329 Synonym
- 3-Hydroxy-3-phenyl-1-butyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.18899999999996 g/mol | RDKit | |
| 146.189 g/mol | RDKit | |
| Boiling Point | 217.5 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(O)(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KSLSOBUAIFEGLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52.3 °C | CAS Common Chemistry |
| Name | 2-Phenyl-3-butyn-2-ol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.5272999999999999 | RDKit |
| 1.5273 | RDKit | |
| Molar Refractivity | 44.845800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 146.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 146.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O.
