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1257397-50-4 | Benzeneacetic acid, α-ethyl-4-formyl-3-hydroxy-, methyl ester
CAS No: 1257397-50-4 Catalog No: AG000OLH MDL No:
Product Description
Catalog Number:
AG000OLH
Chemical Name:
Benzeneacetic acid, α-ethyl-4-formyl-3-hydroxy-, methyl ester
CAS Number:
1257397-50-4
Molecular Formula:
C12H14O4
Molecular Weight:
222.2372
IUPAC Name:
methyl 2-(4-formyl-3-hydroxyphenyl)butanoate
InChI:
InChI=1S/C12H14O4/c1-3-10(12(15)16-2)8-4-5-9(7-13)11(14)6-8/h4-7,10,14H,3H2,1-2H3
InChI Key:
FQUXHZNRRNPITL-UHFFFAOYSA-N
SMILES:
CCC(c1ccc(c(c1)O)C=O)C(=O)OC
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.089g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.24g/mol
Monoisotopic Mass:
222.089g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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