2-METHYL-4-PHENYL-3-BUTYN-2-OL
- Iupac Name：2-methyl-4-phenylbut-3-yn-2-ol
- CAS No.: 1719-19-3
- Molecular Weight：160.216
- Modify Date.: 2022-11-25 07:06
1. Names and Identifiers
- 1.1 Name
- 2-METHYL-4-PHENYL-3-BUTYN-2-OL
- 1.2 Synonyms
1,1-Dimethyl-3-phenyl-2-propyne-1-ol 1,1-Dimethyl-3-phenylpropargyl alcohol 1-Phenyl-3-methyl-1-butyne-3-ol 2-methyl-4-phenylbut-3-yn-2-ol 3-Butyn-2-ol, 2-methyl-4-phenyl- 3-Methyl-1-phenyl-1-butyne-3-ol 3-Phenyl-1,1-dimethyl-2-propyn-1-ol 4-PHENYL-2-METHYLBUTYN-2-OL RARECHEM AQ A1 0025 TIMTEC-BB SBB008964
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- 1.3 CAS No.
- 1719-19-3
- 1.4 CID
- 288327
- 1.5 Molecular Formula
- C11H12O (isomer)
- 1.6 Inchi
- InChI=1S/C11H12O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,1-2H3
- 1.7 InChIkey
- FUPXYICBZMASCM-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC(C)(C#CC1=CC=CC=C1)O
- 1.9 Isomers Smiles
- CC(C)(C#CC1=CC=CC=C1)O
2. Properties
- 2.1 Density
- 1.04
- 2.1 Melting point
- 48-49°C
- 2.1 Boiling point
- 77°C 0,1mm
- 2.1 Refractive index
- 1.557
- 2.1 Flash Point
- 116.3°C
- 2.1 Precise Quality
- 160.08900
- 2.1 PSA
- 20.23000
- 2.1 logP
- 1.80900
- 2.1 Appearance
- White to Light yellow powder to crystal
- 2.2 pKa
- 13.07±0.29(Predicted)
- 2.3 StorageTemp
- Sealed in dry,2-8°C
3. Safety and Handling
- 3.1 Risk Statements
- R36/37/38:;
- 3.1 Safety Statements
- S26
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Synthesis Route
1719-19-3Total: 27 Synthesis Route
7. Computational chemical data
- Molecular Weight: 160.216g/mol
- Molecular Formula: C11H12O
- Compound Is Canonicalized: True
- XLogP3-AA: 2
- Exact Mass: 160.088815002
- Monoisotopic Mass: 160.088815002
- Complexity: 198
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 20.2
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESAmAAyAIAAAgDAEiBCAAgCAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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