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Isobutyrophenone

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Isobutyrophenone

EINECS 210-275-0
CAS No. 611-70-1 Density 0.96 g/cm3
PSA 17.07000 LogP 2.52530
Solubility immiscible with water Melting Point 1 °C
Formula C10H12O Boiling Point 221 °C at 760 mmHg
Molecular Weight 148.205 Flash Point 79.3 °C
Transport Information N/A Appearance clear colorless to very slightly yellow liquid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 611-70-1 (Isobutyrophenone) Hazard Symbols IrritantXi
Synonyms

Isobutyrophenone(6CI,8CI);1-Phenyl-2-methyl-1-propanone;2-Methyl-1-phenyl-1-propanone;2-Methyl-1-phenylpropanone;2-Methylpropiophenone;Isopropyl phenyl ketone;NSC6552;Phenyl isopropyl ketone;a-Methylpropiophenone;

Article Data 441

Isobutyrophenone Specification

The 1-Propanone,2-methyl-1-phenyl- is an organic compound with the formula C10H12O. The IUPAC name of this chemical is 2-methyl-1-phenylpropan-1-one. With the CAS registry number 611-70-1 and EINECS 210-275-0, it is also named as 2-Methylpropiophenone. It is clear colorless to very slightly yellow liquid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.54; (4)ACD/LogD (pH 7.4): 2.54; (5)ACD/BCF (pH 5.5): 50.49; (6)ACD/BCF (pH 7.4): 50.49; (7)ACD/KOC (pH 5.5): 576.45; (8)ACD/KOC (pH 7.4): 576.45; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 45.5 cm3; (15)Molar Volume: 154.3 cm3; (16)Polarizability: 18.03×10-24 cm3; (17)Surface Tension: 32.8 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 79.3 °C; (20)Enthalpy of Vaporization: 45.74 kJ/mol; (21)Boiling Point: 221 °C at 760 mmHg; (22)Vapour Pressure: 0.11 mmHg at 25°C.

Preparation of 1-Propanone,2-methyl-1-phenyl-: It can be obtained by isobutyryl chloride and benzene. This reaction needs reagent AlCl3 at ambient temperature. The reaction time is 1 hours. The yield is 89%.

1-Propanone,2-methyl-1-phenyl- can be obtained by isobutyryl chloride and benzene

Uses of 1-Propanone,2-methyl-1-phenyl-: It is used as photosensitizer intermediate. And it can react with bromoacetic acid ethyl ester to get 3-hydroxy-4-methyl-3-phenyl-valeric acid ethyl ester. This reaction needs reagents zinc and benzene.

1-Propanone,2-methyl-1-phenyl- can react with bromoacetic acid ethyl ester to get 3-hydroxy-4-methyl-3-phenyl-valeric acid ethyl ester

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(c1ccccc1)C(C)C
2. InChI:InChI=1/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3 
3. InChIKey:BSMGLVDZZMBWQB-UHFFFAOYAD

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