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3-Methyl-2-butenal

CAT: 0804-HY-34409-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0804-HY-34409-01Size:10 g
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Description
3-Methyl-2-butenal (3-Methylbut-2-en-1-al) can be isolated from hops[1].
CAS Number
107-86-8
Product Name Alternative
3-Methylbut-2-en-1-al
UNSPSC
12352211
Hazard Statement
H226, H302, H314, H317, H318, H331, H402
Target
Endogenous Metabolite
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Others
Purity
98.27
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
C/C(C)=C\C=O
Molecular Formula
C5H8O
Molecular Weight
84.12
Precautions
H226, H302, H314, H317, H318, H331, H402
References & Citations
[1]Hartley R D, et al. Identification of volatile, water-soluble compounds from hops (Humulus Lupulus L.) [J]. Phytochemistry, 1968, 7 (8) : 1395-1400.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, stored under nitrogen)
Scientific Category
Natural Products
Clinical Information
No Development Reported
Isoform
Human Endogenous Metabolite

Chemical Information

3-Methyl-2-butenal

3-methylbut-2-enal is an enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. It has a role as a metabolite. It is functionally related to a 3-methylbut-2-enoic acid.

CAS Number107-86-8
PubChem CID61020
IUPAC Name3-methylbut-2-enal
Molecular FormulaC5H8O
Molecular Weight84.12
XLogP1.2
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count6
Formal Charge0
Complexity68
SMILES
CC(=CC=O)C
InChI
InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
InChIKey
SEPQTYODOKLVSB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methyl-2-butenal
CAS: 107-86-8
CID: 61020
Formula: C5H8O
MW: 84.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight84.12
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass84.057514874
Monoisotopic Mass84.057514874
Topological Polar Surface Area17.1 Ų
Heavy Atom Count6
Formal Charge0
Complexity68
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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