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2-Methylbut-2-Enal

CAT: 1299-RG-A262029-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A262029-01Size:10 mg
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CAS Number
1115-11-3
Synonyms
2-methylbut-2-enal
Molecular Formula
C5H8O
Molecular Weight
84.12
Product Name Synonym
2-methylbut-2-enal

Chemical Information

2-Methyl-2-butenal

(2E/Z)-2-methyl-2-butenal has been reported in Camellia sinensis, Angelica gigas, and other organisms with data available.

CAS Number1115-11-3
PubChem CID10336
IUPAC Name2-methylbut-2-enal
Molecular FormulaC5H8O
Molecular Weight84.12
XLogP0.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count6
Formal Charge0
Complexity72
SMILES
CC=C(C)C=O
InChI
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3
InChIKey
ACWQBUSCFPJUPN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methyl-2-butenal
CAS: 1115-11-3
CID: 10336
Formula: C5H8O
MW: 84.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight84.12
XLogP30.9
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
Complexity72
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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