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1,1-DIPHENYL-PENTAN-2-ONE structure

1,1-DIPHENYL-PENTAN-2-ONE

CAS：41997-44-8
MW:238.32422
MF：C17H18O

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Names and ldentifier
Msds
NMR Spectrum
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 1,1-DIPHENYL-PENTAN-2-ONE

1.2 CAS No.: 41997-44-8

1.3 CID: 10944486

1.4 Molecular Formula: C17H18O

1.5 Inchi: InChI=1S/C17H18O/c1-2-9-16(18)17(14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,17H,2,9H2,1H3

1.6 InChkey: IERSZKXOIWQGDR-UHFFFAOYSA-N

1.7 Canonical Smiles: CCCC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2

1.8 Isomers Smiles: CCCC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2

2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

3. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

4. Synthesis Route

41997-44-8Total: 11 Synthesis Route

119-53-9

119-53-9 213 Suppliers

41997-44-8

41997-44-8 3 Suppliers

947-91-1

947-91-1 22 Suppliers

41997-44-8

41997-44-8 3 Suppliers

5. Precursor and Product

precursor:

51799-46-3

51799-46-3

107-92-6

107-92-6

126990-10-1

126990-10-1

119-61-9

119-61-9

730-85-8

730-85-8

947-91-1

947-91-1

119-53-9

119-53-9

117-34-0

117-34-0

781-35-1

781-35-1

144-62-7

144-62-7

6. Computed Properties

Molecular Weight：238.32422g/mol
Molecular Formula：C₁₇H₁₈O
Compound Is Canonicalized：True
Exact Mass：4.1
XLogP3-AA：238.135765193
Monoisotopic Mass：238.135765193
Complexity：228
Rotatable Bond Count：5
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：17.1
Heavy Atom Count：：18
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：AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADQSAmAAyAIAAAACIAqBSAAACAAAgAAAIiAEAAIgIIDKAFRCAIAAggAAIiAcIiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. Toltal 2 Suppliers View more

1,1-DIPHENYL-PENTAN-2-ONE

APAC Pharmaceutical, LLC

Tel: Update Time:2019/11/25

inquire

1,1-DIPHENYL-PENTAN-2-ONE

AlliChem, LLC

Tel: Update Time:2022/01/01

inquire

8. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 CAS No.
1.3 Molecular Formula
1.4 Inchi
1.5 InChkey
1.6 Canonical Smiles
1.7 Isomers Smiles

3. NMR Spectrum

4. Synthesis Route

5. Precursor and Product

6. Computational chemical data

7. Toltal 2 Suppliers

8. Realated Product Infomation

CAS Products Suppliers

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