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100863-65-8 | Pentanoic acid, 4-methyl-, 2-phenylethyl ester
CAS No: 100863-65-8 Catalog No: AG000321 MDL No:
Product Description
Catalog Number:
AG000321
Chemical Name:
Pentanoic acid, 4-methyl-, 2-phenylethyl ester
CAS Number:
100863-65-8
Molecular Formula:
C14H20O2
Molecular Weight:
220.3074
IUPAC Name:
2-phenylethyl 4-methylpentanoate
InChI:
InChI=1S/C14H20O2/c1-12(2)8-9-14(15)16-11-10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChI Key:
ZFDUAICVBIJPDU-UHFFFAOYSA-N
SMILES:
CC(CCC(=O)OCCc1ccccc1)C
Properties
Complexity:
193
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.146g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.312g/mol
Monoisotopic Mass:
220.146g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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