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3-OXOENANTHIC ACID ETHYL ESTER

CAS：7737-62-4
MW:172.224
MF：C9H16O3

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

1. Names and Identifiers

1.1 Name: 3-OXOENANTHIC ACID ETHYL ESTER

1.2 Synonyms: 3-Ketoenanthic acid ethyl ester; 3-KETOHEPTANOIC ACID ETHYL ESTER; 3-Oxoenanthic Acid Ethyl Ester; 3-OXOHEPTANOIC ACID ETHYL ESTER; Ethyl 3-ketoheptanoate; ETHYL 3-OXOENANTHATE; ETHYL 3-OXOHEPTANOATE; Ethyl valeroylacetate; Ethyl β-oxoheptanoate; Heptanoic acid, 3-oxo-, ethyl ester; Oxoenanthicacidethylester;

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1.3 CAS No.: 7737-62-4

1.4 CID: 559036

1.5 Molecular Formula: C9H16O3

1.6 Inchi: InChI=1S/C9H16O3/c1-3-5-6-8(10)7-9(11)12-4-2/h3-7H2,1-2H3

1.7 InChkey: UKRVECBFDMVBPU-UHFFFAOYSA-N

1.8 Canonical Smiles: CCCCC(=O)CC(=O)OCC

1.9 Isomers Smiles: CCCCC(=O)CC(=O)OCC

2. Properties

2.1 Appearance: Colorless to Almost colorless clear liquid

3. 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

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4. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : liquid film

Mass

5. Synthesis Route

7737-62-4Total: 31 Synthesis Route

141-78-6 634 Suppliers

7737-62-4 6 Suppliers

628-05-7 3 Suppliers

7737-62-4 6 Suppliers

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6. Precursor and Product

precursor:

72139-60-7

73199-94-7

16930-95-3

2832-99-7

141-78-6

628-05-7

73199-91-4

5309-98-8

638-29-9

17605-06-0

product:

53520-49-3

23433-04-7

591-78-6

342894-11-5

3637-15-8

89216-44-4

41339-75-7

7. Computed Properties

Molecular Weight：172.224g/mol
Molecular Formula：C₉H₁₆O₃
Compound Is Canonicalized：True
XLogP3-AA：172.109944368
Monoisotopic Mass：172.109944368
Complexity：152
Rotatable Bond Count：7
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：43.4
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
CACTVS Substructure Key Fingerprint：AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASggAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABYIAAACAAAEIAAAAAGIyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==