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161268

Sigma-Aldrich

4-Phenyl-3-butyn-2-one

96%

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About This Item

Linear Formula:
C6H5C≡CCOCH3
CAS Number:
1817-57-8
Molecular Weight:
144.17
EC Number:
217-327-1
MDL number:
MFCD00008776
UNSPSC Code:
12352100
PubChem Substance ID:
24849917
NACRES:
NA.22

Assay

96%

form

liquid

refractive index

n20/D 1.574 (lit.)

bp

75-76 °C/0.8 mmHg (lit.)

density

0.99 g/mL at 25 °C (lit.)

functional group

ketone
phenyl

storage temp.

2-8°C

SMILES string

CC(=O)C#Cc1ccccc1

InChI

1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3

InChI key

UPEUQDJSUFHFQP-UHFFFAOYSA-N

General description

4-Phenyl-3-butyn-2-one is an α,β-ketoalkyne.[1] Reaction of 4-phenyl-3-butyn-2-one with bromine chloride and iodine monochloride in CH2Cl2, CH2Cl2/pyridine and MeOH are studied.[2] Reduction of 4-phenyl-3-butyn-2-one in THF solution has been reported.[3]

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H302

Hazard Classifications

Acute Tox. 4 Oral

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

203.0 °F - closed cup

Flash Point(C)

95 °C - closed cup

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Certificates of Analysis (COA)

Lot/Batch Number
MKCQ7951
MKCJ9619
MKBZ6979V
MKBT2915V
MKBN9092V

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Improved procedure for the asymmetric reduction of prochiral ketones by B-3-pinanyl-9-borabicyclo [3.3. 1] nonane.
Brown HC and Pai GG.
The Journal of Organic Chemistry, 47(8), 1606-1608 (1982)
Shigeyuki Kitamura et al.
Drug metabolism and disposition: the biological fate of chemicals, 30(4), 414-420 (2002-03-20)
The reduction of the triple bond and carbonyl group of an alpha,beta-ketoalkyne, 4-phenyl-3-butyn-2-one (PBYO), by rat liver microsomes and cytosol was investigated. The triple-bond-reduced product trans-4-phenyl-3-buten-2-one (PBO) and the carbonyl-reduced product 4-phenyl-3-butyn-2-ol (PBYOL) were formed when PBYO was incubated with
Victor L Heasley et al.
The Journal of organic chemistry, 67(7), 2183-2187 (2002-04-02)
The reactions of 3-butyn-2-one (1), 3-hexyn-2-one (2), and 4-phenyl-3-butyn-2-one (3) with bromine chloride (BrCl) and iodine monochloride (ICl) in CH(2)Cl(2), CH(2)Cl(2)/pyridine, and MeOH are described. The data show that the major products in CH(2)Cl(2) are (Z)-AM (anti-Markovnikov) regioisomers. With the

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