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 Formula	C₁₀H₁₀O
Molecular Weight	146.19 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	146.073164938 g/mol
Monoisotopic Mass	146.073164938 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	152
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

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