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2-Phenyl-3-Butyn-2-Ol
CAS: 127-66-2 | C10H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127-66-2
Molecular Formula:
C10H10O
Molecular Weight:
146.18899999999996 g/mol
Names and Synonyms:
2-Phenyl-3-Butyn-2-Ol
Benzenemethanol, α-ethynyl-α-methyl-
3-Butyn-2-ol, 2-phenyl-
Benzyl alcohol, α-ethynyl-α-methyl-
α-Ethynyl-α-methylbenzenemethanol
3-Phenyl-1-butyn-3-ol
Methylphenylethynylcarbinol
2-Phenyl-3-butyn-2-ol
Ethynylmethylphenylcarbinol
2-Hydroxy-2-phenyl-3-butyne
3-Phenylbutyn-3-ol
2-Phenyl-2-hydroxy-3-butyne
NSC 4329
3-Hydroxy-3-phenyl-1-butyne
Identifiers:
SMILES:
C#CC(C)(O)c1ccccc1
InChI:
InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3
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 | 146.18899999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5272999999999999 | RDKit |
| molecular_mass | 146.19 g/mol | Legacy Database |
| cas-boiling-point | 217.5 °C None | Legacy Database |
| cas-canonical-smile | C#CC(O)(C=1C=CC=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KSLSOBUAIFEGLT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 52.3 °C None | Legacy Database |
| cas-name | 2-Phenyl-3-butyn-2-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.845800000000025 | RDKit |
