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122-57-6

Basic Information
CAS No.: 122-57-6
Name: 3-Buten-2-one,4-phenyl-
Molecular Structure:
Molecular Structure of 122-57-6 (3-Buten-2-one,4-phenyl-)
Formula: C10H10O
Molecular Weight: 146.20
Synonyms: 2-Butenone,4-phenyl- (2CI);Ketone, methyl styryl (7CI);1-Phenyl-1-buten-3-one;2-Phenylethenyl methyl ketone;2-Phenylvinyl methyl ketone;4-Phenyl-3-buten-2-one;4-Phenyl-3-butene-2-one;4-Phenylbutenone;Acetocinnamone;Methyl 2-phenylvinyl ketone;Methyl phenylvinyl ketone;Methyl styryl ketone;Methyl b-styryl ketone;NSC 5605;Styrylmethyl ketone;
EINECS: 204-555-1
Density: 1.014 g/cm3
Melting Point: 39-42 °C(lit.)
Boiling Point: 260.8 °C at 760 mmHg
Flash Point: 65.6 °C
Solubility: 1.398g/L(25 oC)
Appearance: yellow solid
Hazard Symbols: HarmfulXn,IrritantXi
Risk Codes: 36/37/38-43-42/43
Safety: 7-26-36/37/39-45-37/39-24-36/37-22
Transport Information:
PSA: 17.07000
LogP: 2.28880
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  • 3-Buten-2-one,4-phenyl-

  • Casno:

    122-57-6

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Specification

The Styryl methyl ketone is an organic compound with the formula C10H10O. The IUPAC name of this chemical is (E)-4-phenylbut-3-en-2-one. With the CAS registry number 122-57-6, it is also named as 2-Phenylvinyl methyl ketone. The product's categories are Pharmaceutical Intermediates; Aromatic Ketones (substituted); Aromatics. Besides, it is a yellow solid, which should be stored in a closed place. It is an organic synthesis intermediate which is used as a spice. It is used as a mordant, fixing agent in dyeing industry.

Physical properties about Styryl methyl ketone are: (1)ACD/LogP: 2.17; (2)ACD/LogD (pH 5.5): 2.17; (3)ACD/LogD (pH 7.4): 2.17; (4)ACD/BCF (pH 5.5): 26.38; (5)ACD/BCF (pH 7.4): 26.38; (6)ACD/KOC (pH 5.5): 362.24; (7)ACD/KOC (pH 7.4): 362.24; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.563; (12)Molar Refractivity: 46.8 cm3; (13)Molar Volume: 144 cm3; (14)Polarizability: 18.55×10-24cm3; (15)Surface Tension: 36.9 dyne/cm; (16)Density: 1.014 g/cm3; (17)Flash Point: 65.6 °C; (18)Enthalpy of Vaporization: 49.85 kJ/mol; (19)Boiling Point: 260.8 °C at 760 mmHg; (20)Vapour Pressure: 0.012 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-phenyl-but-3-en-2-one-phenylhydrazone. This reaction will need reagent CuSO4*5H2O and solvent tetrahydrofuran, methanol, H2O. The reaction time is 2 hours by heating. The yield is about 100%.



Uses of Styryl methyl ketone: it can be used to produce 4-phenyl-butan-2-one. It will need reagent diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, SiO2 and solvent CH2Cl2 with reaction time of 8 min. The yield is about 96%.

When you are using this chemical, please be cautious about it as the following:
It may cause sensitisation by inhalation and skin contact. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection, do not breathe dust and avoid contact with skin. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C=CC1=CC=CC=C1
(2)Isomeric SMILES: CC(=O)/C=C/C1=CC=CC=C1
(3)InChI: InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
(4)InChIKey: BWHOZHOGCMHOBV-BQYQJAHWSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1210mg/kg (1210mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 617, 1969.
mouse LD50 intravenous 112mg/kg (112mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 617, 1969.
rat LD50 oral 2031mg/kg (2031mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0391-1194,