CAS 5803-30-5

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Chemistry

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Also known as: 5803-30-5, 1-(2,5-dimethoxyphenyl)propan-1-one, 2,5-dimethoxypropiophenone, 1-propanone, 1-(2,5-dimethoxyphenyl)-, Propiophenone, 2',5'-dimethoxy-, Lk97f4859q

Molecular Formula

C₁₁H₁₄O₃

Molecular Weight

194.23 g/mol

InChI Key

DKVCHMQHUMLKPO-UHFFFAOYSA-N

FDA UNII

LK97F4859Q

1 2D Structure

CAS 5803-30-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2,5-dimethoxyphenyl)propan-1-one

2.1.2 InChI

InChI=1S/C11H14O3/c1-4-10(12)9-7-8(13-2)5-6-11(9)14-3/h5-7H,4H2,1-3H3

2.1.3 InChI Key

DKVCHMQHUMLKPO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

LK97F4859Q

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5803-30-5

2. 1-(2,5-dimethoxyphenyl)propan-1-one

3. 2,5-dimethoxypropiophenone

4. 1-propanone, 1-(2,5-dimethoxyphenyl)-

5. Propiophenone, 2',5'-dimethoxy-

6. Lk97f4859q

7. Brn 1945185

8. Einecs 227-357-7

9. 1-propanone, 1-(2,5-dimethoxyphenyl)- (9ci)

10. 2,5-dimethoxy Propiophenone

11. 4-08-00-01839 (beilstein Handbook Reference)

12. Unii-lk97f4859q

13. Schembl5743965

14. Dtxsid20206749

15. 1-(2,5-dimethoxyphenyl)propanone

16. Zinc397485

17. Akos000151717

18. 1-(2,5-dimethoxyphenyl)-1-propanone

19. 1-(2,5-dimethoxy-phenyl)-propan-1-one

20. 1-(2,5-dimethoxyphenyl)-1-propanone #

21. Ac-16573

22. Ac-30870

23. As-58839

24. Cs-0314683

25. D4817

26. Ft-0635860

27. N12466

28. W-105416

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄O₃
Molecular Weight	194.23 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	194.094294304 g/mol
Monoisotopic Mass	194.094294304 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	191
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