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CAS 22409-91-2

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CHEMISTRY

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Also known as: Ethyl 3-phenoxypropanoate, 22409-91-2, Nsc406928, Propanoic acid, 3-phenoxy-ethyl ester, Ethyl3-phenoxypropanoate, Schembl38664

Molecular Formula

C₁₁H₁₄O₃

Molecular Weight

194.23 g/mol

InChI Key

TXKJOPXGYSFUNC-UHFFFAOYSA-N

CAS 22409-91-2

1 2D Structure

CAS 22409-91-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-phenoxypropanoate

2.1.2 InChI

InChI=1S/C11H14O3/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

2.1.3 InChI Key

TXKJOPXGYSFUNC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CCOC1=CC=CC=C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ethyl 3-phenoxypropanoate

2. 22409-91-2

3. Nsc406928

4. Propanoic Acid, 3-phenoxy-ethyl Ester

5. Ethyl3-phenoxypropanoate

6. Schembl38664

7. Dtxsid50324526

8. Txkjopxgysfunc-uhfffaoysa-n

9. Amy25615

10. Mfcd00026919

11. Akos007930362

12. Nsc-406928

13. Propanoic Acid, 3-phenoxy-, Ethyl Ester

14. As-58619

15. Db-045903

16. A816183

17. J-014693

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄O₃
Molecular Weight	194.23 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	35.5
Heavy Atom Count	14
Formal Charge	0
Complexity	162
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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