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2,2-DIMETHYLPROPIOPHENONE structure
2,2-DIMETHYLPROPIOPHENONE structure

2,2-DIMETHYLPROPIOPHENONE

Iupac Name:2,2-dimethyl-1-phenylpropan-1-one
CAS No.:938-16-9
Molecular Weight:162.232
Modify Date.:2022-03-12
1. Names and Identifiers
1.1 Name
2,2-DIMETHYLPROPIOPHENONE
1.2 Synonyms

1-Propanone,2,2-dimethyl-1-phenyl- 2,2,2-trimethylacetophenone 2,2-Dimethyl-1-phenyl-1-propanone 2,2-dimethyl-1-phenyl-propan-1-one 2,2-dimethyl-1-phenylpropan-1-one 2,2-DIMETHYLPHENYL-1-PROPANONE 2,2-Dimethylpropiophenone~Pivalophenone ALPHA,ALPHA,ALPHA-TRIMETHYLACETOPHENONE EINECS 213-338-0 MFCD00008844

1.3 CAS No.
938-16-9
1.4 CID
70308
1.5 EINECS(EC#)
213-338-0
1.6 Molecular Formula
C11H14O (isomer)
1.7 Inchi
InChI=1S/C11H14O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
1.8 InChkey
OECPUBRNDKXFDX-UHFFFAOYSA-N
1.9 Canonical Smiles
CC(C)(C)C(=O)C1=CC=CC=C1
1.10 Isomers Smiles
CC(C)(C)C(=O)C1=CC=CC=C1
2. Properties
3.1 Density
0.97
3.1 Boiling point
108℃(18 torr)
3.1 Refractive index
n20/D 1.508(lit.)
3.1 Flash Point
86°C
3.1 Precise Quality
162.10400
3.1 PSA
17.07000
3.1 logP
2.91540
3.1 Storage
Ambient temperatures.
3.2 Water Solubility
Not miscible with water.
3. Use and Manufacturing
4.1 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 54 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 31 of 54 companies. For more detailed information, please visit ECHA C&L website

Of the 1 notification(s) provided by 23 of 54 companies with hazard statement code(s):

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
4. Safety and Handling
5.1 Symbol
GHS07
5.1 Hazard Codes
Xi
5.1 Signal Word
Warning
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S24/25
5.1 Hazard Declaration
H315-H319-H335
5.1 Caution Statement
P261-P305 + P351 + P338
5.1 WGK Germany
3
5.1 Safety
Hazard Codes XiRisk Statements 36/37/38Safety Statements 26-36WGK Germany 3 F 10Hazard Note Irritant
5. 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

9. Other Information
9.0 BRN
1906460
9.1 Synthesis Reference(s)
Tetrahedron, 39, p. 3207, 1983 DOI: 10.1016/S0040-4020(01)91568-6
Tetrahedron Letters, 37, p. 5381, 1996 DOI: 10.1016/0040-4039(96)01083-0
Synthesis, p. 662, 1974 DOI: 10.1055/s-1974-23397
9.2 General Description
The electrocarboxylation of 2,2-dimethylpropiophenone has been carried out in N-methyl-2-pyrrolidone in a diaphragmless cell equipped with a carbon cathode and an aluminium sacrificial anode.
9.3 用途

Pivalophenone is a biochemical.
10. Computational chemical data
  • Molecular Weight:162.232g/mol
  • Molecular Formula:C11H14O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:162.104465066
  • Monoisotopic Mass:162.104465066
  • Complexity:158
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • Heavy Atom Count:12
  • 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
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