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164931-20-8 | Benzeneacetic acid, 4-(4-hydroxybutyl)-, methyl ester
CAS No: 164931-20-8 Catalog No: AG001V5Q MDL No:
Product Description
Catalog Number:
AG001V5Q
Chemical Name:
Benzeneacetic acid, 4-(4-hydroxybutyl)-, methyl ester
CAS Number:
164931-20-8
Molecular Formula:
C13H18O3
Molecular Weight:
222.2802
IUPAC Name:
methyl 2-[4-(4-hydroxybutyl)phenyl]acetate
InChI:
InChI=1S/C13H18O3/c1-16-13(15)10-12-7-5-11(6-8-12)4-2-3-9-14/h5-8,14H,2-4,9-10H2,1H3
InChI Key:
OPOLFDLQZLGSAM-UHFFFAOYSA-N
SMILES:
OCCCCc1ccc(cc1)CC(=O)OC
Properties
Complexity:
195
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:
7
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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