CHEBI:180668 - 3-methyl-1-nitrobutane

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ChEBI Name 3-methyl-1-nitrobutane
ChEBI ID CHEBI:180668
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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Naama Menda
Supplier Information
Download Molfile XML SDF
Formula C5H11NO2
Net Charge 0
Average Mass 117.148
Monoisotopic Mass 117.07898
InChI InChI=1S/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3
InChIKey FEJLPMVSVDSKHJ-UHFFFAOYSA-N
SMILES CC(C)CC[N+]([O-])=O
Metabolite of Species Details
Juglans (NCBI:txid16718) of strain Hartley variety See: DOI
Oenothera biennis (NCBI:txid3942) Found in leaf (BTO:0000713). See: PubMed
Solanum lycopersicum (NCBI:txid4081) Found in fruit (BTO:0000486). See: DOI
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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ChEBI Ontology
Outgoing 3-methyl-1-nitrobutane (CHEBI:180668) has role plant metabolite (CHEBI:76924)
3-methyl-1-nitrobutane (CHEBI:180668) is a primary nitroalkane (CHEBI:133972)
3-methyl-1-nitrobutane (CHEBI:180668) is a volatile organic compound (CHEBI:134179)
IUPAC Name
3-methyl-1-nitrobutane
Synonyms Sources
1-nitro-3-methylbutane NIST Chemistry WebBook
2-methyl-4-nitrobutane ChEBI
4-nitro-2-methylbutane ChEBI
nitro-3-methylbutane NIST Chemistry WebBook
Manual Xref Database
62604 ChemSpider
View more database links
Registry Numbers Types Sources
627-67-8 CAS Registry Number NIST Chemistry WebBook
627-67-8 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
10898636 PubMed citation Europe PMC
25391485 PubMed citation Europe PMC
29488452 PubMed citation Europe PMC
IND43824588 Agricola citation Europe PMC
IND92043434 Agricola citation Europe PMC
Last Modified
05 October 2021