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1617-31-8 | 3-Butenoic acid, 3-Methyl-
CAS No: 1617-31-8 Catalog No: AG001VTH MDL No:MFCD09038392
Product Description
Catalog Number:
AG001VTH
Chemical Name:
3-Butenoic acid, 3-Methyl-
CAS Number:
1617-31-8
Molecular Formula:
C5H8O2
Molecular Weight:
100.1158
MDL Number:
MFCD09038392
IUPAC Name:
3-methylbut-3-enoic acid
InChI:
InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h1,3H2,2H3,(H,6,7)
InChI Key:
IGRURXZWJCSNKU-UHFFFAOYSA-N
SMILES:
CC(=C)CC(=O)O
UNII:
R0Z725B1UA
Properties
Complexity:
94.3
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
100.052g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
100.117g/mol
Monoisotopic Mass:
100.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Exclusive alpha-coupling in the aldol reaction of unsaturated trimethylsilyl esters: an efficient and practical direct synthesis of unsaturated beta-hydroxy acids. | The Journal of organic chemistry 20020809 |
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