Showing chemical card for 3-methyl-4-trans-hydroxy-2-butenal (CFc000283656)
Record Information
Version
1.0
Creation Date
2022-08-28 10:25:12 UTC
Update Date
2022-09-14 03:37:08 UTC
Chemfont ID
CFc000283656
Molecule Identification
Common Name
3-methyl-4-trans-hydroxy-2-butenal
Definition
3-methyl-4-trans-hydroxy-2-butenal is a member of the class of compounds known as enals. Enals are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 3-methyl-4-trans-hydroxy-2-butenal is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methyl-4-trans-hydroxy-2-butenal can be found in a number of food items such as tamarind, persian lime, european chestnut, and sweet bay, which makes 3-methyl-4-trans-hydroxy-2-butenal a potential biomarker for the consumption of these food products.
MOL for CFc000283656 (3-methyl-4-trans-hydroxy-2-butenal)
3D MOL for CFc000283656 (3-methyl-4-trans-hydroxy-2-butenal)
3D SDF for CFc000283656 (3-methyl-4-trans-hydroxy-2-butenal)
3D-SDF for CFc000283656 (3-methyl-4-trans-hydroxy-2-butenal)
PDB for CFc000283656 (3-methyl-4-trans-hydroxy-2-butenal)
3D PDB for CFc000283656 (3-methyl-4-trans-hydroxy-2-butenal)
SMILES for CFc000283656 (3-methyl-4-trans-hydroxy-2-butenal)
CC(CO)=CC=O
INCHI for CFc000283656 (3-methyl-4-trans-hydroxy-2-butenal)
InChI=1S/C5H8O2/c1-5(4-7)2-3-6/h2-3,7H,4H2,1H3
Structure for CFc000283656 (3-methyl-4-trans-hydroxy-2-butenal)
3D Structure for CFc000283656 (3-methyl-4-trans-hydroxy-2-butenal)
Synonyms
Not Available
Chemical Formula
C5H8O2
Average Molecular Weight
100.117
Monoisotopic Molecular Weight
100.052429498
IUPAC Name
4-hydroxy-3-methylbut-2-enal
Traditional Name
4-hydroxy-3-methylbut-2-enal
CAS Registry Number
None
SMILES
CC(CO)=CC=O
InChI Identifier
InChI=1S/C5H8O2/c1-5(4-7)2-3-6/h2-3,7H,4H2,1H3
InChI Key
BSHDRMLUCYMQOP-UHFFFAOYSA-N
Chemical Taxonomy
Description
Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
