CAS No.27113-22-0,1-(4-hydroxy-3-methoxyphenyl)decan-5-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	27113-22-0
Name:	1-(4-hydroxy-3-methoxyphenyl)decan-5-one
Article Data:	15

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

Raw Materials

121-33-5

821-55-6

53172-10-4

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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,