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Isobutyrophenone structure
Isobutyrophenone structure

Isobutyrophenone

Iupac Name:2-methyl-1-phenylpropan-1-one
CAS No.: 611-70-1
Molecular Weight:148.20168
Modify Date.: 2022-02-11 09:08
1. Names and Identifiers
1.1 Name
Isobutyrophenone
1.2 Synonyms

1-Phenyl-2-methyl-1-propanone 1-Propanone, 2-methyl-1-phenyl- 2-METHYL-1-PHENYL-1-PROPANONE 2-Methyl-1-phenylpropanone 2-Methylpropiophenone ALPHA-METHYLPROPIOPHENONE ISOBUTYROPHENONE ISOBUTYRYLBENZENE ISOPROPYL PHENYL KETONE NSC 6552 PHENYL ISOPROPYL KETONE α-Methylpropiophenone

1.3 CAS No.
611-70-1
1.4 CID
69144
1.5 EINECS(EC#)
210-275-0
1.6 Molecular Formula
C10H12O (isomer)
1.7 Inchi
InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
1.8 InChkey
BSMGLVDZZMBWQB-UHFFFAOYSA-N
1.9 Canonical Smiles
CC(C)C(=O)C1=CC=CC=C1
1.10 Isomers Smiles
CC(C)C(=O)C1=CC=CC=C1
2. Properties
3.1 Density
0.988
3.1 Melting point
1℃
3.1 Boiling point
217℃
3.1 Refractive index
1.5162-1.5182
3.1 Flash Point
84℃
3.1 Vapour pressure
1 mm Hg ( 50 °C)
3.1 Precise Quality
148.08900
3.1 PSA
17.07000
3.1 logP
2.52530
3.1 Appearance
Clear liquid
3.2 Storage
Ambient temperatures.
3.3 Chemical Properties
clear colorless to very slightly yellow liquid
3.4 Water Solubility
immiscible
3.5 Stability
Stable under normal temperatures and pressures.
3.6 StorageTemp
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S36
4.1 Packing Group
I; II; III
4.1 Hazard Class
6.1
4.1 WGK Germany
3
4.1 Safety

Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36: Wear suitable protective clothing.
WGK Germany :3
HS Code: 29143900

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Usage
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.
9. Computational chemical data
  • Molecular Weight: 148.20168g/mol
  • Molecular Formula: C10H12O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 148.088815002
  • Monoisotopic Mass: 148.088815002
  • Complexity: 132
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 17.1
  • Heavy Atom Count: 11
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQSAmAAyAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
11. Realated Product Infomation