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4403-61-6 | 2-Methylbut-2-enenitrile
CAS No: 4403-61-6 Catalog No: AG003HLP MDL No:MFCD00037169
Product Description
Catalog Number:
AG003HLP
Chemical Name:
2-Methylbut-2-enenitrile
CAS Number:
4403-61-6
Molecular Formula:
C5H7N
Molecular Weight:
81.1158
MDL Number:
MFCD00037169
IUPAC Name:
(E)-2-methylbut-2-enenitrile
InChI:
InChI=1S/C5H7N/c1-3-5(2)4-6/h3H,1-2H3/b5-3+
InChI Key:
IHXNSHZBFXGOJM-HWKANZROSA-N
SMILES:
C/C(=C\C)/C#N
UNII:
768X49F7XE
NSC Number:
44233
UN Number:
3273
Properties
Complexity:
102
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
81.058g/mol
Formal Charge:
0
Heavy Atom Count:
6
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
81.118g/mol
Monoisotopic Mass:
81.058g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Biosynthesis of rhodiocyanosides in Lotus japonicus: rhodiocyanoside A is synthesized from (Z)-2-methylbutanaloxime via 2-methyl-2-butenenitrile. | Phytochemistry 20120501 |
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