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119450-16-7 | Butanedioic acid, 1-octyl 4-(phenylmethyl) ester
CAS No: 119450-16-7 Catalog No: AG000ISU MDL No:
Product Description
Catalog Number:
AG000ISU
Chemical Name:
Butanedioic acid, 1-octyl 4-(phenylmethyl) ester
CAS Number:
119450-16-7
Molecular Formula:
C19H28O4
Molecular Weight:
320.4232
IUPAC Name:
4-O-benzyl 1-O-octyl butanedioate
InChI:
InChI=1S/C19H28O4/c1-2-3-4-5-6-10-15-22-18(20)13-14-19(21)23-16-17-11-8-7-9-12-17/h7-9,11-12H,2-6,10,13-16H2,1H3
InChI Key:
JKDPVSKXVPWGCQ-UHFFFAOYSA-N
SMILES:
CCCCCCCCOC(=O)CCC(=O)OCc1ccccc1
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.199g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
320.429g/mol
Monoisotopic Mass:
320.199g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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