2-Hexenyl; isovalerate

Compound Structure:

Synonyms:

trans-2-Hexenyl isovalerate;68698-59-9;2-Hexenyl isovalerate;[(E)-hex-2-enyl] 3-methylbutanoate;(E)-2-Hexenyl isovalerate;2-Hexenyl isovalerate (2E)-;(E)-Hex-2-enyl isovalerate;(2E)-hex-2-en-1-yl 3-methylbutanoate

Compound ID:

NMPC-245

PubChem ID:

5352460

Molecular Formula:

C11H20O2

Canonical SMILES:

CCCC=CCOC(=O)CC(C)C

InChIKey:

SAVRWHQEMHIAEB-VOTSOKGWSA-N

About the compound:

2-Hexenyl isovalerate is a fatty ester that forms when the carboxy group of isovaleric acid reacts with the hydroxy group of 2-hexen-1-ol. This compound has a role as a volatile oil component, contributing to its fragrance and flavor characteristics. It is functionally related to isovaleric acid and 2-hexen-1-ol.

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	184.27 g/mol
XLogP3-AA	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	184.146329876 g/mol
Monoisotopic Mass	184.146329876 g/mol
Topological Polar Surface Area	26.3Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	160
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	Colourless liquid; Fruity-buttery aroma
Boiling Point	105.00 °C. @ 20.00 mm Hg
Density	0.875-0.885
Solubility	Soluble in fats; Insoluble in water

Source: PubChem

Source Species:

Mucuna pruriens

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