CAS No.487-11-6,Elemicin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	487-11-6
Name:	Elemicin
Article Data:	21

Formula:	C₁₂H₁₆O₃
Molecular Weight:	208.257
Synonyms:	Benzene,1,2,3-trimethoxy-5-(2-propenyl)- (9CI);Benzene, 5-allyl-1,2,3-trimethoxy-(8CI);Elemicin (6CI);1,2,3-Trimethoxy-5-(2-propenyl)benzene;1-(3,4,5-Trimethoxyphenyl)-2-propene;1-Allyl-3,4,5-trimethoxybenzene;3,4,5-Trimethoxyallylbenzene;4-Allyl-1,2,6-trimethoxybenzene;5-(Prop-2-enyl)-1,2,3-trimethoxybenzene;5-Allyl-1,2,3-trimethoxybenzene;NSC16704;
EINECS:	207-649-0
Density:	1.011 g/cm³
Boiling Point:	279.8 °C at 760 mmHg
Flash Point:	92.6 °C
Appearance:	Colorless oil-like liquid
PSA:	27.69000
LogP:	2.44090

Synthetic route

: 6627-88-9
4-allyl-2,6-dimethoxyphenol

: 74-88-4
methyl iodide

: 487-11-6
elemicin

Conditions

Conditions	Yield
With potassium carbonate In acetone at 20℃; for 24h;	96%
With potassium carbonate
With potassium carbonate In acetone for 6h; Heating;

: 5-allyl-2,3-dimethoxyphenol

: 74-88-4
methyl iodide

: 487-11-6
elemicin

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 20℃; for 16h;	95%

: 6627-88-9
4-allyl-2,6-dimethoxyphenol

: 77-78-1
dimethyl sulfate

: 487-11-6
elemicin

Conditions

Conditions	Yield
With potassium hydroxide for 4.5h;	93%
With sodium hydroxide

: 106-95-6
allyl bromide

: 182163-96-8
3,4,5-trimethoxyphenylboronic Acid

: 487-11-6
elemicin

Conditions

Conditions	Yield
With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate In toluene at 110℃; for 15h; Suzuki-Miyaura coupling; Inert atmosphere;	89%

: 591-87-7
Allyl acetate

: 2675-79-8
1-bromo-3,4,5-trimethoxybenzene

: 487-11-6
elemicin

Conditions

Conditions	Yield
With pyridine; nickel(II) iodide; 4-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)pyridine; tetrabutylammomium bromide; magnesium chloride; zinc In N,N-dimethyl acetamide at 60℃; for 12h; Reagent/catalyst; Temperature; Schlenk technique; Inert atmosphere; regioselective reaction;	87%
With pyridine; nickel(II) iodide; tetrabutylammomium bromide; 4,4'-di-tert-butyl-2,2'-bipyridine; magnesium chloride; zinc In N,N-dimethyl acetamide at 60℃; for 12h; Inert atmosphere;	79%

: 2675-79-8
1-bromo-3,4,5-trimethoxybenzene

: 72824-04-5
2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

: 487-11-6
elemicin

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0); cesium fluoride In tetrahydrofuran at 85℃; for 24h; Suzuki-Miyaura coupling; Inert atmosphere;	75%

: 2675-80-1
1,2,3-trimethoxy-5-chlorobenzene

: 762-72-1
allyl-trimethyl-silane

: 487-11-6
elemicin

Conditions

Conditions	Yield
In water; acetonitrile for 36h; Irradiation;	54%

: 4055-72-5
5-Hydroxyeugenol

: 77-78-1
dimethyl sulfate

: 487-11-6
elemicin

Conditions

Conditions	Yield
With potassium carbonate; acetone
With potassium carbonate In acetone for 6h; Reflux;

: 5438-54-0
1,3-dimethoxy-2-[(prop-2-en-1-yl)oxy]benzene

: 74-88-4
methyl iodide

: 487-11-6
elemicin

Conditions

Conditions	Yield
(i) (heating), (ii) KOH, EtOH, (iii) /BRN= 969135/; Multistep reaction;

: 77-78-1
dimethyl sulfate

sodium-<2.6-dimethoxy-4-allyl-phenolate>: sodium-<2.6-dimethoxy-4-allyl-phenolate>

: 487-11-6
elemicin

Conditions

Conditions	Yield
With toluene; calcium carbonate Erhitzen auf Siedetemperatur;

Raw Materials

591-87-7

107-05-1

74-88-4

Downstream Products

54-04-6

86-81-7

951-82-6

118-41-2

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Specification

The Elemicin, with the CAS registry number 487-11-6, is also known as 5-Allyl-1,2,3-trimethoxybenzene. Its molecular formula is C₁₂H₁₆O₃ and its molecular weight is 208.2536. Additionally, its IUPAC is 1,2,3-trimethoxy-5-prop-2-enylbenzene. The classification code of this chemical is Mutation data.

Other characteristics of the Elemicin can be summarised as followings: (1)ACD/LogP: 2.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.68; (4)ACD/LogD (pH 7.4): 2.68; (5)ACD/BCF (pH 5.5): 63.54; (6)ACD/BCF (pH 7.4): 63.54; (7)ACD/KOC (pH 5.5): 679.55; (8)ACD/KOC (pH 7.4): 679.55; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 27.69 Å²; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 60.19 cm³; (15)Molar Volume: 205.8 cm³; (16)Polarizability: 23.86×10^-24cm³; (17)Surface Tension: 30.2 dyne/cm; (18)Density: 1.011 g/cm³; (19)Flash Point: 92.6 °C; (20)Enthalpy of Vaporization: 49.77 kJ/mol; (21)Boiling Point: 279.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00666 mmHg at 25°C.

Uses of the Elemicin: It could react with N-methyl-N-phenyl-formamide to obtain the 6,7,8-Trimethoxy-3,4-dihydro-2-naphthalincarbaldehyd. This reaction needs the reagent of POCl_3. The yield is 56 %. In addition, this reaction needs the other methoxyallylbenzenes.

The Elemicin could react with N-methyl-N-phenyl-formamide to obtain the 6,7,8-Trimethoxy-3,4-dihydro-2-naphthalincarbaldehyd

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1cc(cc(OC)c1OC)C\C=C)C
(2)InChI: InChI=1/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
(3)InChIKey: BPLQKQKXWHCZSS-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
(5)Std. InChIKey: BPLQKQKXWHCZSS-UHFFFAOYSA-N