Octadecanoic acid ethyl ester

Compound Structure:

Synonyms:

Ethyl octadecanoate; Stearic acid ethyl ester; Octadecanoic acid, ethyl ester; Ethyl n-octadecanoate; Stearic acid, ethyl ester; Dicyclohexylammonium sulfate; Octadecanoic acid-ethyl ester; Ethylstearate; Ethyl-stearate; Ethyloctadecanoate

Compound ID:

NMPC-1349

PubChem ID:

8122

Molecular Formula:

C20H40O2

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)OCC

InChIKey:

MVLVMROFTAUDAG-UHFFFAOYSA-N

About the compound:

Ethyl octadecanoate is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of ethanol. It has a role as a plant metabolite. It is a long-chain fatty acid ethyl ester and an octadecanoate ester.

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H335 (40.15%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	312.5 g/mol
XLogP3-AA	8.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	18
Exact Mass	312.302830514 g/mol
Monoisotopic Mass	312.302830514 g/mol
Topological Polar Surface Area	26.3Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	226
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Solid
Boiling Point	213.00 to 215.00 °C. @ 15.00 mm Hg
Melting Point	33.4 °C
Density	0.880-0.900
Solubility	Soluble in ethanol and oils, insoluble in water

Source: PubChem

Source Species:

Acanthus montanus
Albizia adianthifolia
Vernonia cinerea

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