Elemicin

Elemicin
Compound Structure:
Synonyms: 1,2,3-trimethoxy-5-prop-2-enylbenzene; Elemicin; 5-Allyl-1,2,3-trimethoxybenzene; Elemicine; 3,4,5-Trimethoxyallylbenzene; Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-; 3-(3,4,5-Trimethoxyphenyl)-1-propene; 4-allyl-1,2,6-trimethoxybenzene; 3,4,5-trimethoxyal
Compound ID: NMPC-1000
PubChem ID:

10248

Molecular Formula: C12H16O3
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC=C
InChIKey: BPLQKQKXWHCZSS-UHFFFAOYSA-N
About the compound:

Elemicinis a constituent of the oleoresin and the essential oil of Canariumluzonicum (also referred to as elemi). Elemicin is named after this tree. One study found it to compose 2.4% of the fresh essential oil.[1] Elemicin is also present in the oils of the spices nutmeg and mace, with it composing 2.4% and 10.5% of those oils respectively.[2] Structurally, elemicin is similar to myristicin, differing only by myristicin's methyl group that joins the two oxygen atoms that make up its dioxymethy moiety, with both constituents being found in nutmeg and mace.

GHS Hazard Statements

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

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

Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

208.25 g/mol

XLogP3

2.5

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

3

Rotatable Bond Count

5

Exact Mass

208.109944368 g/mol

Monoisotopic Mass

208.109944368 g/mol

Topological Polar Surface Area

27.7Ų

Heavy Atom Count

15

Formal Charge

0

Complexity

179

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

Colourless to pale straw coloured viscous liquid; Spice with floral notes

Boiling Point

152.00 to 156.00 °C. @ 17.00 mm Hg

Density

1.058-1.070

Solubility 

Practically insoluble to insoluble in water

Source: PubChem

Source Species: Ficus asperifolia
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