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| CAS No.: | 27113-22-0 |
|---|---|
| Name: | 1-(4-hydroxy-3-methoxyphenyl)decan-5-one |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C17H26O3 |
| Molecular Weight: | 278.392 |
| Synonyms: | Heptyl4-hydroxy-3-methoxyphenethyl ketone;Paradol;[6]-Gingerone;[6]-Paradol;3-Decanone,1-(4-hydroxy-3-methoxyphenyl)-; |
| EINECS: | 248-228-1 |
| Density: | 1.016 g/cm3 |
| Boiling Point: | 406.4 °C at 760 mmHg |
| Flash Point: | 140 °C |
| PSA: | 46.53000 |
| LogP: | 4.26300 |
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Specification
The 6-Paradol, with the CAS registry number 27113-22-0, is also known as 3-Decanone, 1-(4-hydroxy-3-methoxyphenyl)-. Its EINECS registry number is 248-228-1. This chemical's molecular formula is C17H26O3 and molecular weight is 278.38654. What's more, its IUPAC name is 1-(4-Hydroxy-3-methoxyphenyl)decan-3-one. This chemical's classification code is Drug / Therapeutic Agent. In addition, 6-Paradol is the active flavor constituent of the seeds of Guinea pepper (Aframomum melegueta). And the seed is also known as Grains of paradise. Besides, this chemical has been found to have antioxidative and antitumor promoting effects. And it is used in flavors as an essential oil to give spiciness.
Physical properties about 6-Paradol are: (1)ACD/LogP: 3.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.83; (4)ACD/LogD (pH 7.4): 3.83; (5)ACD/BCF (pH 5.5): 477.52; (6)ACD/BCF (pH 7.4): 476.4; (7)ACD/KOC (pH 5.5): 2878.87; (8)ACD/KOC (pH 7.4): 2872.13; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 81.45 cm3; (15)Molar Volume: 273.8 cm3; (16)Polarizability: 32.29×10-24 cm3; (17)Surface Tension: 37.7 dyne/cm; (18)Density: 1.016 g/cm3; (19)Flash Point: 140 °C; (20)Enthalpy of Vaporization: 68.38 kJ/mol; (21)Boiling Point: 406.4 °C at 760 mmHg; (22)Vapour Pressure: 3.46E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(CCCCCCC)CCc1cc(OC)c(O)cc1
(2) InChI: InChI=1/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
(3) InChIKey: CZNLTCTYLMYLHL-UHFFFAOYAE
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 270mg/kg (270mg/kg) | Journal of Toxicological Sciences. Vol. 16(Suppl, |