CAS No.550-24-3,EMBELIN Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	550-24-3
Name:	EMBELIN

Formula:	C17H26 O4
Molecular Weight:	294.391
Synonyms:	Embelin(6CI); p-Benzoquinone, 2,5-dihydroxy-3-undecyl- (7CI,8CI);2,5-Dihydroxy-3-undecyl-1,4-benzoquinone; Embelic acid; Emberine; NSC 91874
Density:	1.131g/cm3
Melting Point:	142-143°C
Boiling Point:	431.9oC at 760 mmHg
Flash Point:	229.1oC
Safety:	Poison by intraperitoneal route. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes.
PSA:	74.60000
LogP:	4.31310

Synthetic route

: 775350-90-8
2,5-bis-methylamino-3-undecyl-[1,4]benzoquinone

: 550-24-3
embelin

Conditions

Conditions	Yield
With sulfuric acid; acetic acid

: 105-74-8
dilauryl peroxide

2.5-dihydroxy-benzoquinone-(1.4): 2.5-dihydroxy-benzoquinone-(1.4)

A: 550-24-3
embelin

B 3.6-dihydroxy-2.5-diundecyl-benzoquinone-(1.4): 3.6-dihydroxy-2.5-diundecyl-benzoquinone-(1.4)

Conditions

Conditions	Yield
With acetic acid at 92℃;

...Expand

: 850878-20-5
3-undecyl-benzene-1,2,4,5-tetraol

alkali: alkali

air: air

: 550-24-3
embelin

...Expand

: 56923-51-4
2-phenylamino-5-hydroxy-6-undecyl-1,4-naphthoquinone

alcoholic sulfate: alcoholic sulfate

A: 550-24-3
embelin

B: 62-53-3
aniline

...Expand

: 112-16-3
n-dodecanoyl chloride

: 550-24-3
embelin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium peroxide; petroleum ether; water / 0 - 10 °C 2: acetic acid / 92 °C View Scheme

: 50-00-0
formaldehyd

: 550-24-3
embelin

: 109-92-2
ethyl vinyl ether

: 1063976-79-3
2-ethoxy-6-hydroxy-7-undecyl-3,4-dihydro-2H-chromene-5,8-dione

Conditions

Conditions	Yield
In ethanol at 150℃; for 0.333333h; microwave irradiation;	100%

...Expand

: 550-24-3
embelin

: 5-chloro-2-((3-(3-nitrophenyl)prop-2-yn-1-yl)oxy)benzaldehyde

: 11-chloro-2-hydroxy-6-(3-nitrophenyl)-3-undecylchromeno[3,4-c]chromene-1,4(7H,12bH)dione

Conditions

Conditions	Yield
With ethylenediaminediacetic acid In 1,2-dichloro-ethane at 120℃; for 0.166667h; Microwave irradiation; Sealed tube; regioselective reaction;	100%

: 550-24-3
embelin

: C17H28B2O8

Conditions

Conditions	Yield
With borax In ethanol for 1h; Heating;	98%

: 550-24-3
embelin

: 5220-49-5
3-amino-cyclohex-2-enone

: 456-48-4
3-Fluorobenzaldehyde

: 1448168-14-6
9-(3-fluorophenyl)-2-hydroxy-3-undecyl-6,7,9,10-tetrahydro-5H-acridine-1,4,8-trione

Conditions

Conditions	Yield
In ethanol at 150℃; for 0.25h; Microwave irradiation;	98%

...Expand

: 550-24-3
embelin

: 5-chloro-2-((3-(3-methoxyphenyl)prop-2-yn-1-yl)oxy)benzaldehyde

: 11-chloro-2-hydroxy-6-(3-methoxyphenyl)-3-undecylchromeno-[3,4-c]chromene-1,4(7H,12bH)dione

Conditions

Conditions	Yield
With ethylenediaminediacetic acid In 1,2-dichloro-ethane at 120℃; for 0.166667h; Microwave irradiation; Sealed tube; regioselective reaction;	98%

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Chemistry

Molecular Structure of Embelic acid (CAS NO.550-24-3):

IUPAC: 2,5-Dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Molecular Formula:C₁₇H₂₆O₄
Molecular Weight:294.39
EINECS:208-979-8
Product Categories:Anthraquinones, Hydroquinones and Quinones;Caspases/Apoptosis
Density:1.131 g/cm³
Melting Point:142-143^oC
Boiling Point:431.9^oC at 760 mmHg
Flash Point:229.1^oC
SMILES:O=C1/C=C(/O)C(=O)\C(=C1\O)CCCCCCCCCCC
InChI:InChI=1/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
InChIKey:IRSFLDGTOHBADP-UHFFFAOYAG
Index of Refraction:1.537
Vapor pressure:2.85E-09 mmHg at 25^oC
Molar Volume:260.1 cm³
Surface Tension:49.4 dyne/cm
Appearance:Orange crystals (MeOH or hexane/EtOH); Glistening orange plates (benzene, or acetic acid)
Molar Refractivity:81.33 cm³
Enthalpy of Vaporization:79.39 kJ/mol

Toxicity Data With Reference

ipr-uns LD50:44 mg/kg

IJPPAZ Indian Journal of Physiology and Pharmacology. 21 (1977),31.

Safety Profile

Poison by intraperitoneal route. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes.

Safty informations about Embelic acid (CAS NO.550-24-3):
WGK Germany:3
RTECS:DK4230000

Specification

Embelic acid with cas registry number of 550-24-3 is also known as 2,5-Dihydroxy-3-undecyl-p-benzoquinon ; 4-Dione,2,5-dihydroxy-3-undecyl-5-cyclohexadiene-1 ; Embelicacid ; Emberine ; Apoptosis activator III ; Embelin ; 2,5-Dihydroxy-3-undecyl-1,4-benzoquinone ; 2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione . It can be soluble in the usual hot organic solvents or in alkali hydroxide solvents but it is practically insoluble in water. Embelic acid is used as an anthelminthic and potent oral contraceptive.