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4-Phenyl-3-buten-2-one

4-Phenyl-3-buten-2-one structure

CAS No:
122-57-6
Formula:
C10H10O
Chemical Name:
4-Phenyl-3-buten-2-one
Synonyms:
3-Buten-2-one,4-phenyl-;Ketone,methyl styryl;2-Butenone,4-phenyl-;4-Phenyl-3-buten-2-one;Acetocinnamone;Methyl styryl ketone;Benzalacetone;Benzylideneacetone;4-Phenylbutenone;1-Phenyl-1-buten-3-one;Methyl β-styryl ketone;2-Phenylvinyl methyl ketone;Methyl 2-phenylvinyl ketone;Styryl methyl ketone;4-Phenyl-3-butene-2-one;2-Phenylethenyl methyl ketone;NSC 5605;Methyl phenylvinyl ketone
Categories:
Analytical Chemistry > Standard

Description

It is colorless crystals. It has a coumarin odor. It is soluble in alcohol, ether, benzene and chloroform, slightly soluble in water and petroleum ether. Yellow Solid 4-Phenyl-3-buten-2-one has a sweet, floral, creamy, pungent odor reminiscent of coumarin and rhubarb with a sweet, pungent flavor. It is not very stable.ChEBI: An enone in which a phenyl ring is attached to the beta-carbon atom of but-3-en-2-one. Although both cis- and trans-isomers are possible for the alpha,beta-unsaturated k

Benzylideneacetone is the organic compound described by the formula C6H5CH=CHC(O)CH3. Although both cis- and trans-isomers are possible for the α,β-unsaturated ketone, only the trans isomer is observed. Its original preparation demonstrated the scope of condensation reactions to construct new, complex organic compounds.

colourless to slightly yellow crystalline solid with a sweet, pungent, creamy, floral odour

4-Phenyl-3-buten-2-one Basic Attributes

Molecular Weight：

146.19

Exact Mass：

146.19

BRN：

742046

EC Number：

204-555-1

HScode：

29143900

Characteristics

PSA：

17.1

XLogP3：

2.07

Appearance：

Pale yellow to yellow Low Melting Solid

Density：

1.038

Melting Point：

41.5 °C

Boiling Point：

261 °C

Flash Point：

150 °F

Refractive Index：

1.5836

Water Solubility：

Soluble in alcohol, chloroform, diethyl ether.

Storage Conditions：

Store at<= 20°C.

Vapor Pressure：

0.01 mm Hg ( 25 °C)

Toxicity：

LD50 orally in Rabbit: 2031 mg/kg

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38-43-42/43

safety instructions：

7-26-36/37/39-45-37/39-24-36/37-22

RTECS Number：

EN0330050

Marks：

Xn,Xi

Precautionary statement(s)：

P280

Hazard Statements：

H315-H317

Toxicity

Name	Type of Test	Exposure Route	Species Observed	Dose/Duration	Toxic Effects	Reference
SKIN/EYE IRRITATION DATA	Standard Draize test	Administration onto the skin	Rodent - rabbit	500 mg/24H	--	Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 11,1021,1973
SKIN/EYE IRRITATION DATA	Standard Draize test	Administration onto the skin	Rodent - guinea pig	1%/48H	--	Journal of the Society of Cosmetic Chemists. (Soc. of Cosmetic Chemists, 1995 Broadway, Suite 1701, New York, NY 10023) V.1- 1947- Volume(issue)/page/year: 28,357,1977
SKIN/EYE IRRITATION DATA	LD50 - Lethal dose, 50 percent kill	Oral	Rodent - rat	2031 mg/kg	Behavioral--muscle weakness Vascular--regional or general arteriolar or venous dilation Skin and Appendages--hair	United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. (U.S. Environmental Protection Agency, 401 M St., SW, Washington, DC 20460) History unknown. Volume(issue)/page/year: 8EHQ-0391-1194

Drug Information

MeSH Entry Terms：

4-phenyl-3-buten-2-one

4-Phenyl-3-buten-2-one Use and Manufacturing

Methods of Manufacturing

It is formed by the condensation of benzaldehyde and acetone in the presence of alkaline condensing agent.

Uses

In perfumery, organic syntheses.

Food Additive Classes：

Flavouring Agent -> FLAVOURING_AGENT;|Flavoring Agents

Computed Properties

Molecular Weight:146.19
XLogP3:2.1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:2
Exact Mass:146.073164938
Monoisotopic Mass:146.073164938
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Complexity:152
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

Material

Benzaldehyde

Chlorine dioxide

2-Methoxyethanol

Formaldehyde

Acetone

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