CAS 1378888-43-7

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone

2.1.2 InChI

InChI=1S/C11H14O2/c1-3-9-6-10(8(2)13)4-5-11(9)7-12/h4-6,12H,3,7H2,1-2H3

2.1.3 InChI Key

UAOSVSMWAUFYMM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=C(C=CC(=C1)C(=O)C)CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1378888-43-7

2. 1-[3-ethyl-4-(hydroxymethyl)phenyl]ethan-1-one

3. 1-(3-ethyl-4-(hydroxymethyl)phenyl)ethan-1-one

4. 1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone

5. 1-(3-ethyl-4-hydroxymethylphenyl)ethanone

6. Ethanone, 1-[3-ethyl-4-(hydroxymethyl)phenyl]-

7. Schembl1859697

8. Dtxsid101017138

9. Mfcd18910891

10. Zinc66325910

11. Akos015891172

12. Sb18110

13. As-33345

14. Cs-0064885

15. 1-(3-ethyl-4-hydroxymethyl-phenyl)-ethanone

16. A886370

2.3 Create Date

2011-05-17

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄O₂
Molecular Weight	178.23 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	178.099379685 g/mol
Monoisotopic Mass	178.099379685 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	177
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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