CAS No.24292-52-2,Hesperidin methylchalcone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	24292-52-2
Name:	Hesperidin methylchalcone

Formula:	C₂₉H₃₆O₁₅
Molecular Weight:	624.65
Synonyms:	2-Propen-1-one,1-[4-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-hydroxy-6-methoxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-,(E)-;Chalcone, 2',3,4'-trihydroxy-4,6'-dimethoxy-, 4'-[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside] (8CI);Hesperitin methylchalkon;
EINECS:	246-128-2
Density:	1.57 g/cm³
Melting Point:	120 °C (dec.)(lit.)
Boiling Point:	953 °C at 760 mmHg
Flash Point:	309.5 °C
Appearance:	Yellow powder
PSA:	234.29000
LogP:	-0.95840

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Hesperidin methylchalcone, with the CAS registry number 24292-52-2, is also known as 2-Propen-1-one, 1-(4-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-, (2E)-. It belongs to the product categories of Chalcones; C15 to C38; Carbonyl Compounds; Ketones. Its EINECS registry number is 246-128-2. This chemical's molecular formula is C₂₉H₃₆O₁₅ and molecular weight is 624.59. What's more, its IUPAC name is called (E)-3-(3-Hydroxy-4-methoxyphenyl)-1-[2-hydroxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one. It should be kept in a cold, dry and sealed place.

Physical properties about Hesperidin methylchalcone are: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 1.08; (5)#H bond acceptors: 15; (6)#H bond donors: 8; (7)#Freely Rotating Bonds: 18; (8)Polar Surface Area: 234.29 Å²; (9)Index of Refraction: 1.672; (10)Molar Refractivity: 148.6 cm³; (11)Molar Volume: 396.8 cm³; (12)Surface Tension: 89.6 dyne/cm; (13)Density: 1.57 g/cm³; (14)Flash Point: 309.5 °C; (15)Enthalpy of Vaporization: 145.33 kJ/mol; (16)Boiling Point: 953 °C at 760 mmHg; (17)Vapour Pressure: 0 mmHg at 25 °C

You can still convert the following datas into molecular structure:
(1) SMILES: COc1ccc(cc1O)C=CC(=O)c2c(O)cc(cc2OC)O[C@@H]4O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O
(2) InChI: InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
(3) InChIKey: FDHNLHLOJLLXDH-YQKWYTHGSA-N