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119450-12-3 | Butanedioic acid, 1-(phenylmethyl) 4-propyl ester
CAS No: 119450-12-3 Catalog No: AG000ISY MDL No:
Product Description
Catalog Number:
AG000ISY
Chemical Name:
Butanedioic acid, 1-(phenylmethyl) 4-propyl ester
CAS Number:
119450-12-3
Molecular Formula:
C14H18O4
Molecular Weight:
250.2903
IUPAC Name:
4-O-benzyl 1-O-propyl butanedioate
InChI:
InChI=1S/C14H18O4/c1-2-10-17-13(15)8-9-14(16)18-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChI Key:
LQITZYVBKYLNJM-UHFFFAOYSA-N
SMILES:
CCCOC(=O)CCC(=O)OCc1ccccc1
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.121g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.294g/mol
Monoisotopic Mass:
250.121g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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