Encyclopedia / Organic Intermediate

2-METHYL-4-PHENYL-3-BUTYN-2-OL

CAS：1719-19-3
MW:160.216
MF：C11H12O

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Names and ldentifier
Properties
Msds
Computational chemical data
Realated Product Infomation

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

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 InChkey: 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 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. 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

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4. Synthesis Route

1719-19-3Total: 27 Synthesis Route

536-74-3 94 Suppliers

1719-19-3 12 Suppliers

115-19-5 64 Suppliers

1719-19-3 12 Suppliers

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5. Precursor and Product

precursor:

292638-84-7

1453813-99-4

115-19-5

20913-05-7

102921-26-6

7087-58-3

1612-03-9

72469-67-1

536-74-3

product:

3355-29-1

6668-24-2

886-66-8

103-05-9

1463-04-3

4250-82-2

5650-07-7

536-74-3

6. Computed Properties

Molecular Weight：160.216g/mol
Molecular Formula：C₁₁H₁₂O
Compound Is Canonicalized：True
Exact Mass：2
XLogP3-AA：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==