Ethyl 7-Oxoheptanoate

Synopsis, Chemistry

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Also known as: 3990-05-4, Heptanoic acid, 7-oxo-, ethyl ester, 6-formylhexansaeure-ethylester, Ethyl7-oxoheptanoate, 7-oxoheptanoic acid ethyl ester, Ethyl 6-formylhexanoate

Molecular Formula

C₉H₁₆O₃

Molecular Weight

172.22 g/mol

InChI Key

SQOMZPCAODNNSO-UHFFFAOYSA-N

1 2D Structure

Ethyl 7-Oxoheptanoate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 7-oxoheptanoate

2.1.2 InChI

InChI=1S/C9H16O3/c1-2-12-9(11)7-5-3-4-6-8-10/h8H,2-7H2,1H3

2.1.3 InChI Key

SQOMZPCAODNNSO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CCCCCC=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3990-05-4

2. Heptanoic Acid, 7-oxo-, Ethyl Ester

3. 6-formylhexansaeure-ethylester

4. Ethyl7-oxoheptanoate

5. 7-oxoheptanoic Acid Ethyl Ester

6. Ethyl 6-formylhexanoate

7. Schembl362356

8. Amot0104

9. Dtxsid40192953

10. Zinc5650549

11. Einecs 223-636-2

12. Mfcd07186258

13. Akos006286759

14. As-49776

15. Da-19184

16. Am20112003

17. Ft-0696260

18. N10484

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₆O₃
Molecular Weight	172.22 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	172.109944368 g/mol
Monoisotopic Mass	172.109944368 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	132
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