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119450-13-4 | Butanedioic acid, 1-pentyl 4-(phenylmethyl) ester
CAS No: 119450-13-4 Catalog No: AG000ISX MDL No:
Product Description
Catalog Number:
AG000ISX
Chemical Name:
Butanedioic acid, 1-pentyl 4-(phenylmethyl) ester
CAS Number:
119450-13-4
Molecular Formula:
C16H22O4
Molecular Weight:
278.3435
IUPAC Name:
4-O-benzyl 1-O-pentyl butanedioate
InChI:
InChI=1S/C16H22O4/c1-2-3-7-12-19-15(17)10-11-16(18)20-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3
InChI Key:
GVUYTZKKCMNYGB-UHFFFAOYSA-N
SMILES:
CCCCCOC(=O)CCC(=O)OCc1ccccc1
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.152g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
278.348g/mol
Monoisotopic Mass:
278.152g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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