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CAS 101-39-3
PharmaCompass
CAS 101-39-3
Also known as: 101-39-3, Methylcinnamaldehyde, 2-propenal, 2-methyl-3-phenyl-, 2-methyl-3-phenylacrylaldehyde, A-methyl cinnamaldehyde, .alpha.-methylcinnamaldehyde
Molecular Formula
C10H10O
Molecular Weight
146.189  g/mol
InChI Key
VLUMOWNVWOXZAU-UHFFFAOYSA-N

1 2D Structure

CAS 101-39-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-methyl-3-phenylprop-2-enal
2.1.2 InChI
InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3
2.1.3 InChI Key
VLUMOWNVWOXZAU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=CC1=CC=CC=C1)C=O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 101-39-3

2. Methylcinnamaldehyde

3. 2-propenal, 2-methyl-3-phenyl-

4. 2-methyl-3-phenylacrylaldehyde

5. A-methyl Cinnamaldehyde

6. .alpha.-methylcinnamaldehyde

7. Acmc-1bqzt

8. Alpha-methyl-cinnamaldehyde

9. Dsstox_cid_5587

10. 2-methyl-3-phenyl-propenal

11. Dsstox_rid_77841

12. Dsstox_gsid_25587

13. Ksc492q3j

14. Ac1l1p17

15. Chembl3184118

16. Dtxsid4025587

17. 2-methyl-3-phenyl-prop-2-enal

18. 3-phenyl-2-methyl-prop-2-enal

19. Ctk3j2834

20. Ks-00000upr

21. Vlumownvwoxzau-uhfffaoysa-n

22. Tox21_200051

23. Anw-14463

24. Mcule-9630585717

25. Tra0023185

26. Ncgc00257605-01

27. An-24575

28. Cas-101-39-3

29. Ft-0622175

30. Ft-0656632

31. Ft-0695613

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 146.189 g/mol
Molecular Formula C10H10O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass146.073 g/mol
Monoisotopic Mass146.073 g/mol
Topological Polar Surface Area17.1 A^2
Heavy Atom Count11
Formal Charge0
Complexity152
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently Bonded Unit Count1
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