CAS 79950-42-8

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CHEMISTRY

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Also known as: 79950-42-8, 3-hydroxy-2-prop-2-enylbenzaldehyde, 3-hydroxy-2-(prop-2-en-1-yl)benzaldehyde, Benzaldehyde, 3-hydroxy-2-(2-propenyl)-, 2-allyl-3hydroxybenzaldehyde, Schembl431551

Molecular Formula

C₁₀H₁₀O₂

Molecular Weight

162.18 g/mol

InChI Key

QVHRAGBOMUXWRI-UHFFFAOYSA-N

1 2D Structure

CAS 79950-42-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-hydroxy-2-prop-2-enylbenzaldehyde

2.1.2 InChI

InChI=1S/C10H10O2/c1-2-4-9-8(7-11)5-3-6-10(9)12/h2-3,5-7,12H,1,4H2

2.1.3 InChI Key

QVHRAGBOMUXWRI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C=CCC1=C(C=CC=C1O)C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 79950-42-8

2. 3-hydroxy-2-prop-2-enylbenzaldehyde

3. 3-hydroxy-2-(prop-2-en-1-yl)benzaldehyde

4. Benzaldehyde, 3-hydroxy-2-(2-propenyl)-

5. 2-allyl-3hydroxybenzaldehyde

6. Schembl431551

7. 2-allyl-3-hydroxy Benzaldehyde

8. 2-allyl-3-hydroxy-benzaldehyde

9. 3-hydroxy-2-allyl Benzaldehyde

10. Dtxsid00379420

11. Zinc157784

12. Amy22038

13. Bcp24264

14. Ex-a1415

15. Mfcd00100646

16. Akos006229614

17. Ps-4188

18. 3-hydroxy-2-prop-2-en-1-ylbenzaldehyde

19. Ac-33242

20. 2-allyl-3-hydroxybenzaldehyde, Aldrichcpr

21. Db-020356

22. Cs-0028564

23. Ft-0641740

24. A839792

25. J-507715

26. 2-allyl-3-hydroxy-benzaldehyde;2-allyl-3-hydroxybenzaldehyde

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀O₂
Molecular Weight	162.18 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	162.068079557 g/mol
Monoisotopic Mass	162.068079557 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	165
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

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