ChemicalBook CAS DataBase List 611-70-1

611-70-1

Name	Isobutyrophenone
CAS	611-70-1
EINECS(EC#)	210-275-0
Molecular Formula	C10H12O
MDL Number	MFCD00008917
Molecular Weight	148.2
MOL File	611-70-1.mol

Synonyms

2-METHYL-1-PHENYL-1-PROPANONE ALPHA-METHYLPROPIOPHENONE ISOBUTYROPHENONE ISOBUTYRYLBENZENE ISOPROPYL PHENYL KETONE PHENYL ISOPROPYL KETONE 1-Propanone, 2-methyl-1-phenyl- 1-Propanone,2-methyl-1-phenyl- 2-methyl-1-phenyl-1-propanon 2-methyl-1-phenyl-propan-1-one 2-Methylpropiophenone Isobutyrophenone,97% ISOBUTROPHENONE 2-methyl-1-propan-1-one 2-Methyl-1-phenyl-1-propanone, Isobutyrylbenzene 1-Phenyl-2-methyl-1-propanone 2-Methyl-1-phenylpropanone (2-Methyl-1-oxopropyl)benzene α-Methylpropiophenone

Chemical Properties

Appearance	clear colorless to very slightly yellow liquid
Melting point	1 °C
Boiling point	217 °C (lit.)
density	0.988 g/mL at 25 °C(lit.)
vapor pressure	1 mm Hg ( 50 °C)
refractive index	n20/D 1.517(lit.)
Fp	184 °F
storage temp.	Sealed in dry,Room Temperature
solubility	Chloroform (Sparingly), Methanol (Slightly)
form	Oil
color	Colourless
Water Solubility	immiscible
BRN	774499
Henry's Law Constant	5.7×10^-1 mol/(m³Pa) at 25℃, Zhang et al. (2010)
InChI	1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey	BSMGLVDZZMBWQB-UHFFFAOYSA-N
SMILES	CC(C)C(=O)c1ccccc1
LogP	2.73
CAS DataBase Reference	611-70-1(CAS DataBase Reference)
NIST Chemistry Reference	Isopropyl phenyl ketone(611-70-1)
EPA Substance Registry System	611-70-1(EPA Substance)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H302
Precautionary statements	P264-P270-P301+P312-P501
Hazard Codes	Xi
Risk Statements	R36/37/38:Irritating to eyes, respiratory system and skin . less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36:Wear suitable protective clothing . less more
WGK Germany	3
TSCA	Yes
REACH Registrations	Active
HS Code	29143900
Storage Class	10 - Combustible liquids
Hazard Classifications	Acute Tox. 4 Oral

Raw materials And Preparation Products

Hazard Information

Chemical Properties

clear colorless to very slightly yellow liquid

Uses

Isobutyrophenone was used as an internal standard in the determination of hydroxyzine hydrochloride and benzyl alcohol in injection solutions. It was also used in the preparation of alpha-hydroxyisobutyrophenone.

Uses

Isobutyrophenone is used as an internal standard in the determination of hydroxyzine hydrochloride and benzyl alcohol in injection solutions. It is also used in the preparation of alpha-hydroxyisobutyrophenone. Isobutyrophenone is employed as photosensitizer intermediate. It can react with bromoacetic acid ethyl ester to get 3-hydroxy-4-methyl-3-phenyl-valeric acid ethyl ester.

Preparation

Isobutyrophenone synthesis: Benzene underwent a Friedel–Crafts acylation with isobutyryl chloride to synthesize isobutyrophenone. The reaction was performed using excess benzene as a replacement for a typical solvent and heat to reflux (88 °C) for a period of 3 hours. Any unreacted benzene was recovered after the reaction during the distillation process. A 66 % yield of isobutyrophenone was obtained from the solar synthesis, compared to a 44 % yield from an in-lab, electrical heating analysis.
Isobutyrophenone synthesis

Synthesis Reference(s)

Journal of the American Chemical Society, 71, p. 1061, 1949 DOI: 10.1021/ja01171a084
The Journal of Organic Chemistry, 32, p. 404, 1967 DOI: 10.1021/jo01288a032
Tetrahedron Letters, 14, p. 2491, 1973

Flammability and Explosibility

Nonflammable

Material Safety Data Sheet(MSDS)

Spectrum Detail

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