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Home > Other Building Blocks > 141-05-9
141-05-9 | 2-Butenedioic acid (2Z)-, 1,4-diethyl ester
CAS No: 141-05-9 Catalog No: AG001FQ1 MDL No:MFCD00009191
Product Description
Catalog Number:
AG001FQ1
Chemical Name:
2-Butenedioic acid (2Z)-, 1,4-diethyl ester
CAS Number:
141-05-9
Molecular Formula:
C8H12O4
Molecular Weight:
172.1785
MDL Number:
MFCD00009191
IUPAC Name:
diethyl (Z)-but-2-enedioate
InChI:
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-
InChI Key:
IEPRKVQEAMIZSS-WAYWQWQTSA-N
SMILES:
CCOC(=O)/C=C\C(=O)OCC
UNII:
G81WQB56OL
NSC Number:
8394
Properties
Complexity:
164
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
172.074g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.18g/mol
Monoisotopic Mass:
172.074g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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