CAS 76811-97-7

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Also known as: 76811-97-7, Ethyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate, Ethyl 2-(4-(4-chlorobutanoyl)phenyl)-2-methylpropanoate, Schembl4581793, Dtxsid101202709, Ethyl 4-(4-chloro-1-oxobutyl)-

Molecular Formula

C₁₆H₂₁ClO₃

Molecular Weight

296.79 g/mol

InChI Key

NQQITLVKOMJPDY-UHFFFAOYSA-N

1 2D Structure

CAS 76811-97-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate

2.1.2 InChI

InChI=1S/C16H21ClO3/c1-4-20-15(19)16(2,3)13-9-7-12(8-10-13)14(18)6-5-11-17/h7-10H,4-6,11H2,1-3H3

2.1.3 InChI Key

NQQITLVKOMJPDY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(C)(C)C1=CC=C(C=C1)C(=O)CCCCl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 76811-97-7

2. Ethyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate

3. Ethyl 2-(4-(4-chlorobutanoyl)phenyl)-2-methylpropanoate

4. Schembl4581793

5. Dtxsid101202709

6. Ethyl 4-(4-chloro-1-oxobutyl)-

7. A,

8. A-dimethylbenzeneacetate

9. Zinc98090375

10. Db-056137

11. Ft-0641614

12. 811e977

13. Ethyl 4-(4-chloro-1-oxobutyl)-,-dimethylbenzeneacetate

14. Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alphadimethylbenzeneacetate

15. Ethyl 4-(4-chloro-1-oxobutyl)-alpha, Alpha-dimethylphenylacetate

16. Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylphenylacetate

17. 2-[4-(4-chloro-butyryl)-phenyl]-2-methyl-propionic Acid, Ethyl Ester

18. 2-[4-(4-chloro-butyryl)-phenyl]-2-methyl-proprionic Acid, Ethyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₁ClO₃
Molecular Weight	296.79 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	296.1179222 g/mol
Monoisotopic Mass	296.1179222 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	331
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