methyl tiglate

Compound Structure:

Synonyms:

Methyl (E)-2-methylbut-2-enoate; Methyl tiglate; Tiglic acid methyl ester; Methyl 2-methyl-2-butenoate; Methyl 2-methylcrotonate; Methyl trans-2-methylcrotonate; 2-Butenoic acid, 2-methyl-, methyl ester, (E)-; 2-Butenoic acid, 2-methyl-, methyl ester

Compound ID:

NMPC-1255

PubChem ID:

5323652

Molecular Formula:

C6H10O2

Canonical SMILES:

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

InChIKey:

YYJWBYNQJLBIGS-SNAWJCMRSA-N

About the compound:

GHS Hazard Statements

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	114.14 g/mol
XLogP3-AA	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	114.068079557 g/mol
Monoisotopic Mass	114.068079557 g/mol
Topological Polar Surface Area	26.3Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	114
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

Source: PubChem

Source Species:

Acalypha ornata.

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