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1260804-57-6 | Pentanoic acid, 4-methyl-, 3-(hydroxymethyl)phenyl ester
CAS No: 1260804-57-6 Catalog No: AG000RC8 MDL No:
Product Description
Catalog Number:
AG000RC8
Chemical Name:
Pentanoic acid, 4-methyl-, 3-(hydroxymethyl)phenyl ester
CAS Number:
1260804-57-6
Molecular Formula:
C13H18O3
Molecular Weight:
222.2802
IUPAC Name:
[3-(hydroxymethyl)phenyl] 4-methylpentanoate
InChI:
InChI=1S/C13H18O3/c1-10(2)6-7-13(15)16-12-5-3-4-11(8-12)9-14/h3-5,8,10,14H,6-7,9H2,1-2H3
InChI Key:
XYXAABFTAQFWDL-UHFFFAOYSA-N
SMILES:
OCc1cccc(c1)OC(=O)CCC(C)C
Properties
Complexity:
213
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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