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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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1 USP , 1 Others

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Cis-anethol, Dsstox_cid_86, Dsstox_rid_75355, Dsstox_gsid_20086, Nauli ''gum'', P-(1-propenyl)anisole

Molecular Formula

C₁₀H₁₂O

Molecular Weight

148.20 g/mol

InChI Key

RUVINXPYWBROJD-UHFFFAOYSA-N

p-propenylanisole is a natural product found in Erucaria microcarpa, Anemopsis californica, and other organisms with data available.

1 2D Structure

Anethole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methoxy-4-prop-1-enylbenzene

2.1.2 InChI

InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3

2.1.3 InChI Key

RUVINXPYWBROJD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC=CC1=CC=C(C=C1)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Cis-anethol

2. Dsstox_cid_86

3. Dsstox_rid_75355

4. Dsstox_gsid_20086

5. Nauli ''gum''

6. P-(1-propenyl)anisole

7. Cas-104-46-1

8. 4-(1-propenyl)anisole

9. 1-(p-methoxyphenyl)propene

10. Chebi:2716

11. Mfcd00009284

12. 1-methoxy-4-[1-propenyl]benzene #

13. 1-methoxy-4-prop-1-enylbenzene

14. Ncgc00091493-01

15. Spectrum_001629

16. Specplus_000644

17. Spectrum2_000538

18. Spectrum3_001109

19. Spectrum4_001950

20. Kbiogr_002362

21. Kbioss_002109

22. 1-methoxy-4-propenyl-benzene

23. Divk1c_006740

24. Spbio_000555

25. Chembl3185908

26. Dtxsid4020086

27. Kbio1_001684

28. Kbio2_002109

29. Kbio2_004677

30. Kbio2_007245

31. Kbio3_002038

32. 1-(1-propenyl)-4-methoxybenzene

33. Tox21_111139

34. Tox21_202001

35. Tox21_111139_1

36. Ncgc00091493-09

37. Ncgc00259550-01

38. Sy019737

39. Ft-0600040

40. Ft-0623935

41. Ft-0686721

42. Q27105777

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O
Molecular Weight	148.20 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	148.088815002 g/mol
Monoisotopic Mass	148.088815002 g/mol
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	121
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