CAS No.546-43-0,Alantolactone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	546-43-0
Name:	Alantolactone
Article Data:	5

Formula:	C₁₅H₂₀O₂
Molecular Weight:	232.323
Synonyms:	NSC 333843;Inula camphor;Eupatal;4aH-Eudesma-5,11(13)-dien-12-oicacid, 8b-hydroxy-, g-lactone (8CI);Alantolactone(6CI);Helenin (7CI);Naphtho[2,3-b]furan-2(3H)-one,3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, [3aR-(3aa,5b,8ab,9aa)]-;(+)-Alantolactone;Naphtho[2,3-b]furan-2(3H)-one,3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR,5S,8aR,9aR)-;
EINECS:	208-899-3
Density:	1.088 g/cm³
Melting Point:	78-79 °C
Boiling Point:	274.999 °C at 760 mmHg
Flash Point:	111.463 °C
Appearance:	Crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	26.30000
LogP:	3.24060

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Specification

The Alantolactone, with the CAS registry number 546-43-0, is also known as Naphtho[2,3-b]furan-2(3H)-one,3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR,5S,8aR,9aR)-. It belongs to the product categories of Alkaloids; Chiral. Its EINECS number is 208-899-3. This chemical's molecular formula is C₁₅H₂₀O₂and molecular weight is 232.32. What's more, its systematic name is (3aR,5S,8aR,9aR)-5,8a-Dimethyl-3-methylene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one. This chemical is an allergenic sesquiterpene lactone.

Physical properties of Alantolactone are: (1)ACD/LogP: 2.547; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 50.77; (6)ACD/BCF (pH 7.4): 50.77; (7)ACD/KOC (pH 5.5): 578.70; (8)ACD/KOC (pH 7.4): 578.70; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 66.391 cm³; (15)Molar Volume: 213.508 cm³; (16)Polarizability: 26.319×10^-24cm³; (17)Surface Tension: 37.21 dyne/cm; (18)Density: 1.088 g/cm³; (19)Flash Point: 111.463 °C; (20)Enthalpy of Vaporization: 51.343 kJ/mol; (21)Boiling Point: 274.999 °C at 760 mmHg; (22)Vapour Pressure: 0.005 mmHg at 25°C.

Uses of Alantolactone: it can be used to produce 5a,6a-Epoxy-5,6-dihydroalantolacton at the temperature of 0 °C. It will need reagents CF₃COOH, Na₂CO₃ and solvent CH₂Cl₂. The yield is about 80%.

Alantolactone can be used to produce 5a,6a-Epoxy-5,6-dihydroalantolacton at the temperature of 0 °C

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/1O[C@@H]2C[C@@]3(C(=C/[C@@H]2C\1=C)\[C@H](CCC3)C)C
(2)Std. InChI: InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
(3)Std. InChIKey: PXOYOCNNSUAQNS-AGNJHWRGSA-N