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Also known as: 101-39-3, Methylcinnamaldehyde, Z-alpha-methylcinnamaldehyde, 2-methyl-3-phenylacrylaldehyde, Alpha-methyl cinnamaldehyde, A-methyl cinnamaldehyde
Molecular Formula
C10H10O
Molecular Weight
146.19  g/mol
InChI Key
VLUMOWNVWOXZAU-UHFFFAOYSA-N

CAS 101-39-3
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. Z-alpha-methylcinnamaldehyde

4. 2-methyl-3-phenylacrylaldehyde

5. Alpha-methyl Cinnamaldehyde

6. A-methyl Cinnamaldehyde

7. .alpha.-methylcinnamaldehyde

8. (2e)-2-methyl-3-phenylprop-2-enal

9. 2-methyl-3-phenyl-prop-2-enal

10. Alpha-methyl-cinnamaldehyde

11. Dsstox_cid_5587

12. 2-methyl-3-phenyl-propenal

13. Dsstox_rid_77841

14. Dsstox_gsid_25587

15. Chembl3184118

16. Dtxsid4025587

17. 3-phenyl-2-methyl-prop-2-enal

18. Tox21_200051

19. Ncgc00257605-01

20. Cas-101-39-3

21. Ft-0622175

22. Ft-0656632

23. Ft-0695613

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 146.19 g/mol
Molecular Formula C10H10O
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass146.073164938 g/mol
Monoisotopic Mass146.073164938 g/mol
Topological Polar Surface Area17.1 Ų
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

BUILDING BLOCK

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