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Cas Database |
| Name |
Elemicin |
EINECS | 207-649-0 |
| CAS No. | 487-11-6 | Density | 1.011 g/cm3 |
| PSA | 27.69000 | LogP | 2.44090 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C12H16O3 | Boiling Point | 279.8 °C at 760 mmHg |
| Molecular Weight | 208.257 | Flash Point | 92.6 °C |
| Transport Information | N/A | Appearance | Colorless oil-like liquid |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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; |
Article Data | 21 |
Elemicin Synthetic route
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone at 20℃; for 24h; | 96% |
| With potassium carbonate | |
| With potassium carbonate In acetone for 6h; Heating; |
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetonitrile at 20℃; for 16h; | 95% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide for 4.5h; | 93% |
| With sodium hydroxide |
| Conditions | Yield |
|---|---|
| With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate In toluene at 110℃; for 15h; Suzuki-Miyaura coupling; Inert atmosphere; | 89% |
| 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 | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); cesium fluoride In tetrahydrofuran at 85℃; for 24h; Suzuki-Miyaura coupling; Inert atmosphere; | 75% |
| Conditions | Yield |
|---|---|
| In water; acetonitrile for 36h; Irradiation; | 54% |
| Conditions | Yield |
|---|---|
| With potassium carbonate; acetone | |
| With potassium carbonate In acetone for 6h; Reflux; |
| Conditions | Yield |
|---|---|
| (i) (heating), (ii) KOH, EtOH, (iii) /BRN= 969135/; Multistep reaction; |
| Conditions | Yield |
|---|---|
| With toluene; calcium carbonate Erhitzen auf Siedetemperatur; |
Elemicin 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 POCl3. The yield is 56 %. In addition, this reaction needs the other methoxyallylbenzenes.
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
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