2-methyl-2Z-butenoic acid

Compound Structure:

Synonyms:

Angelic acid;565-63-9;cis-2-Methyl-2-butenoic acid;2-Methylisocrotonic acid;(Z)-2-methylbut-2-enoic acid;(2Z)-2-methylbut-2-enoic acid;2-Butenoic acid, 2-methyl-, (Z)-;2-butenoic acid, 2-methyl-, (2Z)-;2-methyl-2Z-butenoic acid;Angelicasaeure;Angelikasaeu

Compound ID:

NMPC-261

PubChem ID:

643915

Molecular Formula:

C5H8O2

Canonical SMILES:

CC=C(C)C(=O)O

InChIKey:

UIERETOOQGIECD-ARJAWSKDSA-N

About the compound:

Angelic acid is the (Z)-isomer of 2-methylbut-2-enoic acid. It is a plant metabolite and is commonly found in plant species belonging to the Apiaceae family. This compound is present in various plants, including Tussilago farfara and Angelica sinensis. Angelic acid is functionally related to isocrotonic acid and contributes to the chemical composition of these plants.

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	100.12 g/mol
XLogP3-AA	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	100.052429494 g/mol
Monoisotopic Mass	100.052429494 g/mol
Topological Polar Surface Area	37.3Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	103
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
Physical Description	Solid
Boiling Point	85.50 to 87.50 °C. @ 13.00 mm Hg
Melting Point	45 °C
Solubility	slightly soluble in hot water

Source: PubChem

Source Species:

Vernonia blumeoides

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