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1260658-68-1 | Pentanoic acid, 4-methyl-, 4-(hydroxymethyl)phenyl ester
CAS No: 1260658-68-1 Catalog No: AG000QZY MDL No:
Product Description
Catalog Number:
AG000QZY
Chemical Name:
Pentanoic acid, 4-methyl-, 4-(hydroxymethyl)phenyl ester
CAS Number:
1260658-68-1
Molecular Formula:
C13H18O3
Molecular Weight:
222.2802
IUPAC Name:
[4-(hydroxymethyl)phenyl] 4-methylpentanoate
InChI:
InChI=1S/C13H18O3/c1-10(2)3-8-13(15)16-12-6-4-11(9-14)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3
InChI Key:
DJWZYDIGSARZDK-UHFFFAOYSA-N
SMILES:
OCc1ccc(cc1)OC(=O)CCC(C)C
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.284g/mol
Monoisotopic Mass:
222.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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