Tiglic aldehyde

CAT: 0024-sc-251246ASize: 25 gDry Ice: NoHazardous: No

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CAT#:0024-sc-251246ASize:25 g

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CAS Number

497-03-0

Chemical Information

trans-2-Methyl-2-butenal

(2E)-2-methyl-2-butenal has been reported in Glycyrrhiza glabra with data available.

CAS Number	497-03-0
PubChem CID	5321950
IUPAC Name	(E)-2-methylbut-2-enal
Molecular Formula	C5H8O
Molecular Weight	84.12
XLogP	0.9
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	6
Formal Charge	0
Complexity	72

SMILES

C/C=C(\C)/C=O

InChI

InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+

InChIKey

ACWQBUSCFPJUPN-HWKANZROSA-N

Chemical Structure

2D Structure

CAS: 497-03-0

CID: 5321950

Formula: C5H8O

MW: 84.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	84.12
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	84.057514874
Monoisotopic Mass	84.057514874
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	72
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
90028589	Tiglic aldehyde - Trans-2-methyl-2-butenal
021860	Tiglic Acid
OR936769-01	Tiglic anhydride
HY-W012999R-01	Tiglic acid (Standard)
MBS6033476-01	Tiglic Acid-d3
TRC-T440055-10G	Tiglic Acid Benzyl Ester
90196-01	Tiglic Acid extrapure, 98%