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872031-81-7 | Acetic acid, cyano-, 4-hydroxybutyl ester
CAS No: 872031-81-7 Catalog No: AG004SKJ MDL No:
Product Description
Catalog Number:
AG004SKJ
Chemical Name:
Acetic acid, cyano-, 4-hydroxybutyl ester
CAS Number:
872031-81-7
Molecular Formula:
C7H11NO3
Molecular Weight:
157.1671
IUPAC Name:
4-hydroxybutyl 2-cyanoacetate
InChI:
InChI=1S/C7H11NO3/c8-4-3-7(10)11-6-2-1-5-9/h9H,1-3,5-6H2
InChI Key:
SPVWLYKDBKCXOI-UHFFFAOYSA-N
SMILES:
OCCCCOC(=O)CC#N
Properties
Complexity:
158
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
157.074g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
157.169g/mol
Monoisotopic Mass:
157.074g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
70.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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