4-Methoxy-2 3 6-Trimethylbenzaldehyde

Synopsis, Chemistry

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Also known as: 54344-92-2, 4-methoxy-2,3,6-trimethyl-benzaldehyde, 2,3,6-trimethyl-p-anisaldehyde, Benzaldehyde, 4-methoxy-2,3,6-trimethyl-, Xa09sr3ji3, Unii-xa09sr3ji3

Molecular Formula

C₁₁H₁₄O₂

Molecular Weight

178.23 g/mol

InChI Key

BTOFIDLWQJCUJG-UHFFFAOYSA-N

FDA UNII

XA09SR3JI3

1 2D Structure

4-Methoxy-2 3 6-Trimethylbenzaldehyde

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methoxy-2,3,6-trimethylbenzaldehyde

2.1.2 InChI

InChI=1S/C11H14O2/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5-6H,1-4H3

2.1.3 InChI Key

BTOFIDLWQJCUJG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C(=C1C=O)C)C)OC

2.2 Other Identifiers

2.2.1 UNII

XA09SR3JI3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 54344-92-2

2. 4-methoxy-2,3,6-trimethyl-benzaldehyde

3. 2,3,6-trimethyl-p-anisaldehyde

4. Benzaldehyde, 4-methoxy-2,3,6-trimethyl-

5. Xa09sr3ji3

6. Unii-xa09sr3ji3

7. Einecs 259-117-2

8. Schembl4551009

9. 2,3,6-trimethyl-4-anisaldehyde

10. Amy7368

11. Dtxsid80202722

12. Zinc342519

13. Bbl025821

14. Mfcd00456729

15. Stl371935

16. Akos000112602

17. Ac-8400

18. Ds-12701

19. Db-071826

20. Bb 0257558

21. Cs-0153492

22. Ft-0648266

23. Ft-0671383

24. M3002

25. O11253

26. 344m922

27. A830114

28. 4-methoxy-2,3,6-trimethyl-benzaldehyde, Aldrichcpr

29. Q27293746

2.4 Create Date

2005-07-09

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄O₂
Molecular Weight	178.23 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	178.099379685 g/mol
Monoisotopic Mass	178.099379685 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	179
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