CAS No.2189-80-2,taraxerol acetate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2189-80-2
Name:	taraxerol acetate
Article Data:	26

Formula:	C₃₂H₅₂O₂
Molecular Weight:	468.764
Synonyms:	27-Norolean-14-en-3-ol,13-methyl-, acetate, (3b,13a)- (9CI);D-Friedoolean-14-en-3-ol, acetate, (3b)-;D-Friedoolean-14-en-3b-ol, acetate (7CI,8CI);Taraxerol acetate (6CI);3-Picenol,1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-eicosahydro-4,4,6a,8a,11,11,12b,14b-octamethyl-,acetate, (3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-;3-Picenol, 1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-eicosahydro-4,4,6a,8a,11,11,12b,14b-octamethyl-,acetate, [3S-(3a,4ab,6aa,8aa,12aa,12bb,14ab,14ba)]-;Acetyl taraxerol;Taraxenolacetate;Taraxerol monoacetate;Taraxeryl acetate;
Density:	1.02g/cm³
Melting Point:	303-305oC
Boiling Point:	505.1 °C at 760 mmHg
Flash Point:	256.2 °C
PSA:	26.30000
LogP:	8.73970

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Specification

The 27-Norolean-14-en-3-ol,13-methyl-, 3-acetate, (3b,13a)-, with CAS registry number 2189-80-2, has the systematic name of (3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate. And the chemical formula of this chemical is C₃₂H₅₂O₂.

Physical properties of 27-Norolean-14-en-3-ol,13-methyl-, 3-acetate, (3b,13a)-: (1)ACD/LogP: 11.95; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.95; (4)ACD/LogD (pH 7.4): 11.95; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 141.5 cm³; (15)Molar Volume: 458.5 cm³; (16)Polarizability: 56.09×10^-24cm³; (17)Surface Tension: 38.6 dyne/cm; (18)Density: 1.02 g/cm³; (19)Flash Point: 256.2 °C; (20)Enthalpy of Vaporization: 77.47 kJ/mol; (21)Boiling Point: 505.1 °C at 760 mmHg; (22)Vapour Pressure: 2.5E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@H]5CC[C@@]4([C@H]3CC[C@@]1(\C(=C/C[C@@]2([C@H]1CC(C)(C)CC2)C)[C@]3(C)CC[C@H]4C5(C)C)C)C)C
(2)InChI: InChI=1/C32H52O2/c1-21(33)34-26-13-17-30(7)22(28(26,4)5)11-15-31(8)23-10-14-29(6)19-18-27(2,3)20-25(29)32(23,9)16-12-24(30)31/h10,22,24-26H,11-20H2,1-9H3/t22-,24+,25+,26-,29-,30-,31-,32+/m0/s1
(3)InChIKey: YWJGYBXHXATAQY-BOTWUFHUBS
(4)Std. InChI: InChI=1S/C32H52O2/c1-21(33)34-26-13-17-30(7)22(28(26,4)5)11-15-31(8)23-10-14-29(6)19-18-27(2,3)20-25(29)32(23,9)16-12-24(30)31/h10,22,24-26H,11-20H2,1-9H3/t22-,24+,25+,26-,29-,30-,31-,32+/m0/s1
(5)Std. InChIKey: YWJGYBXHXATAQY-BOTWUFHUSA-N