bmse000474 3-methylcrotonaldehyde at BMRB

3-methylcrotonaldehyde

2-Butenal, 3-methyl-; 3,3-Dimethylacrylaldehyde; 3,3-Dimethyl-acrylaldehyde; Senecialdehyde; 3-Methylcrotonaldehyde; 2-BUTENAL, 3-METHYL-; Crotonaldehyde, 3-methyl- (8CI); 3-Methyl-2-butenal; 3-methylbut-2-enal; Crotonaldehyde, 3-methyl-; Prenal

Molecular Formula: C5 H8 O
Natural Isotopic Abundance Mass: 84.11642
Mono-Isotopic Molecular Masses: C12N14: 84.0575148789; C13N14: 89.0742890679; C12N15: 84.0575148789; C13N15: 89.0742890679

3-methylcrotonaldehyde

InCHi String:
InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3

canonical and isomeric SMILES:
CC(=CC=O)C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
3-methylbut-2-enal

PubChem Substance (SID):   85165260   839840   24858322
PubChem Compound (CID):   61020
KEGG: Compound ID   C07330
CAS Registry IDs:   107-86-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 304077_ALDRICH   ChEBI CHEBI:15825   EPA DSSTox 29607   ZINC ZINC00896834   ChemIDplus 000107868   ChemSpider 54980   EINECS 203-527-6   NMRShiftDB 20030925   NIST Chemistry WebBook 618598574   NIST 618598574   MMCD cq_04333   MDL MFCD00010291

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.