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Alantolactone

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Name

Alantolactone

EINECS 208-899-3
CAS No. 546-43-0 Density 1.088 g/cm3
PSA 26.30000 LogP 3.24060
Solubility N/A Melting Point 78-79 °C
Formula C15H20O2 Boiling Point 274.999 °C at 760 mmHg
Molecular Weight 232.323 Flash Point 111.463 °C
Transport Information N/A Appearance Crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 546-43-0 (Alantolactone) Hazard Symbols IrritantXi
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)-;

Article Data 5

Alantolactone 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 C15H20O2 and 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 

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