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CHEMISTRY

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Chemistry

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Also known as: Cinnamyl 3-oxobutanoate, 57582-46-4, Einecs 260-826-4, [(e)-3-phenylprop-2-enyl] 3-oxobutanoate, (e)-cinnamyl3-oxobutanoate, 3-oxobutyric acid cinnamyl ester

Molecular Formula

C₁₃H₁₄O₃

Molecular Weight

218.25 g/mol

InChI Key

BDCAQAAKRKWXFW-VMPITWQZSA-N

CAS 57582-46-4

1 2D Structure

CAS 57582-46-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(E)-3-phenylprop-2-enyl] 3-oxobutanoate

2.1.2 InChI

InChI=1S/C13H14O3/c1-11(14)10-13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8H,9-10H2,1H3/b8-5+

2.1.3 InChI Key

BDCAQAAKRKWXFW-VMPITWQZSA-N

2.1.4 Canonical SMILES

CC(=O)CC(=O)OCC=CC1=CC=CC=C1

2.1.5 Isomeric SMILES

CC(=O)CC(=O)OC/C=C/C1=CC=CC=C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Cinnamyl 3-oxobutanoate

2. 57582-46-4

3. Einecs 260-826-4

4. [(e)-3-phenylprop-2-enyl] 3-oxobutanoate

5. (e)-cinnamyl3-oxobutanoate

6. 3-oxobutyric Acid Cinnamyl Ester

7. 3-phenyl-2-propenyl-3-oxobutanoate

8. Akos015901653

9. Acetoacetic Acid 3-phenyl-2-propenyl Ester

10. Butanoic Acid, 3-oxo-, 3-phenyl-2-propenyl Ester

11. (2e)-3-phenylprop-2-en-1-yl 3-oxobutanoate

2.3 Create Date

2006-05-04

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄O₃
Molecular Weight	218.25 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	43.4
Heavy Atom Count	16
Formal Charge	0
Complexity	262
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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