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3089-55-2 | Hexanedioic acid, 1-octyl 6-(phenylmethyl) ester
CAS No: 3089-55-2 Catalog No: AG0031M9 MDL No:MFCD00048940
Product Description
Catalog Number:
AG0031M9
Chemical Name:
Hexanedioic acid, 1-octyl 6-(phenylmethyl) ester
CAS Number:
3089-55-2
Molecular Formula:
C21H32O4
Molecular Weight:
348.4764
MDL Number:
MFCD00048940
IUPAC Name:
6-O-benzyl 1-O-octyl hexanedioate
InChI:
InChI=1S/C21H32O4/c1-2-3-4-5-6-12-17-24-20(22)15-10-11-16-21(23)25-18-19-13-8-7-9-14-19/h7-9,13-14H,2-6,10-12,15-18H2,1H3
InChI Key:
DECACTMEFWAFRE-UHFFFAOYSA-N
SMILES:
CCCCCCCCOC(=O)CCCCC(=O)OCc1ccccc1
EC Number:
221-431-2
UNII:
MR5CLK3Y44
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.23g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
348.483g/mol
Monoisotopic Mass:
348.23g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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