Ketcher 10052113582D 1   1.00000     0.00000     0

  8  7  0     0  0            999 V2000
    6.4486   -5.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146   -6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146   -7.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807   -5.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0467   -6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9128   -5.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788   -6.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9128   -4.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  2  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  6  8  2  0     0  0
M  CHG  2   6   1   7  -1
M  END
> <ID>
CHEBI:180668

> <NAME>
3-methyl-1-nitrobutane

> <DEFINITION>
A primary nitroalkane that is 2-methylbutane substituted by a nitro group at position 4. It is a herbivore-induced plant volatile found in the leaves of Oenothera biennis.

> <STAR>
3

> <SYNONYM>
nitro-3-methylbutane; 4-nitro-2-methylbutane; 2-methyl-4-nitrobutane; 1-nitro-3-methylbutane

> <IUPAC_NAME>
3-methyl-1-nitrobutane

> <FORMULA>
C5H11NO2

> <MASS>
117.148

> <MONOISOTOPIC_MASS>
117.07898

> <CHARGE>
0

> <SMILES>
CC(C)CC[N+]([O-])=O

> <INCHI>
InChI=1S/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3

> <INCHIKEY>
FEJLPMVSVDSKHJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
627-67-8

> <CHEMIDPLUS>
627-67-8

> <NIST_CHEMISTRY_WEBBOOK>
627-67-8

> <AGRICOLA_CITATION>
IND43824588; IND92043434

> <PUBMED_CITATION>
10898636; 25391485; 29488452

$$$$