3D Mol Similar

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

Request For Quotation

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

View all

6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Mass spectrum (electron ionization)

7. Synthesis Route

938-16-9Total: 124 Synthesis Route

98-88-4 245 Suppliers

938-16-9 15 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 52, # 10 p. 1885 - 1888
Yield: ~90%

75-98-9 214 Suppliers

938-16-9 15 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 63, p. 2511
Yield: null

611-70-1 48 Suppliers

938-16-9 15 Suppliers

Literatures:
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, , vol. 148, p. 73
Yield: null

View all

8. Precursor and Product

precursor:

4358-87-6

75-98-9

3282-30-2

40920-09-0

3835-64-1

73242-19-0

630-18-2

98-88-4

100-46-9

4387-36-4

611-70-1

68003-88-3

5676-29-9

754-10-9

5350-81-2

33611-54-0

4061-27-2

774-40-3

View all

product :

58343-20-7

769-57-3

1193-81-3

1657-60-9

1007-26-7

3835-64-1

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

11. Recommended Suppliers

Global15SuppliersView all >>

Atomax Chemicals Co.,Ltd Audited Suppliers

Products:3-Fluoro-isonicotinic acid,Osmium tetroxide,Mafenide Hcl,3-Bromopentane,2-Phenylacetoacetonitrile,OSMIUM
Tel:86-755-33239182

2,2-Dimethyl-1-phenylpropan-1-one

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/07/29

Inquire

Shanghai Forever Synthesis Co.,Ltd. Audited Suppliers

Products:Shanghai Forever Synthesis Co.,Ltd. is a professional chemical supplier for API, intermediates, fine chemicals, and customized synthesis.
Tel:86-21-61124658

2,2,2-Trimethylacetophenone, 98%

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/06/12

Inquire

Boc Sciences Manufacturer

Products:building blocks, synthetic intermediates, custom synthesis
Tel:1-631-5046093

1-Propanone,2,2-dimethyl-1-phenyl-

Purity:99%Packing: 200kg/bag FOB
Price: Inquiry USD/gram
Time: 2016/03/29

Inquire

3Way Pharm Inc. (Shanghai) Manufacturer

Products:Quinolines, Thiazoles, Boronic acids, Quinazolines, Pyrimidines, custom synthesis, drug intermediates, raw materials research and development, new drug research and development,
Tel:86-21-51613915

2,2-dimethyl-1-phenylpropan-1-one

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2017/11/23

Inquire

Amadis Chemical Co.,Ltd. Manufacturer

Products:medical and health products
Tel:86-571-89925085

5-methyl-5-nitro-hexan-2-ol

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2016/07/05

Inquire