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Elemicin

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Name Elemicin EINECS 207-649-0
CAS No. 487-11-6 Density 1.011 g/cm3
Solubility Melting Point
Formula C12H16O3 Boiling Point 279.8 °C at 760 mmHg
Molecular Weight 208.25 Flash Point 92.6 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 487-11-6 (Benzene,1,2,3-trimethoxy-5-(2-propen-1-yl)-) Hazard Symbols
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;

 

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.

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

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