CAS No.638-97-1,18BETA(H)-OLEAN-12-EN-3-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	638-97-1
Name:	18BETA(H)-OLEAN-12-EN-3-ONE
Article Data:	22

Formula:	C₃₀H₄₈O
Molecular Weight:	424.711
Synonyms:	3-Oxoolean-12-ene;Pulcherrone;b-Amirenone;b-Amirone;b-Amyrenone;b-Amyron;b-Amyrone;
Density:	1.01 g/cm³
Melting Point:	177-178 °C
Boiling Point:	488.3 °C at 760 mmHg
Flash Point:	202.8 °C
PSA:	17.07000
LogP:	8.37710

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Specification

The Olean-12-en-3-one, with the CAS registry number 638-97-1, is also known as CID6454747. This chemical's molecular formula is C₃₀H₄₈O and molecular weight is 424.70152. Its IUPAC name is called (6αR,6βS,8αR,12αS,14αR,14βR)-4,4,6α,6β,8α,11,11,14β-octamethyl-2,4α,5,6,7,8,9,10,12,12α,14,14α-dodecahydro-1H-picen-3-one.

Physical properties of Olean-12-en-3-one: (1)ACD/LogP: 10.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.48; (4)ACD/LogD (pH 7.4): 10.48; (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: 1; (10)Index of Refraction: 1.534; (11)Molar Refractivity: 130.52 cm³; (12)Molar Volume: 419.7 cm³; (13)Surface Tension: 38.4 dyne/cm; (14)Density: 1.01 g/cm³; (15)Flash Point: 202.8 °C; (16)Enthalpy of Vaporization: 75.44 kJ/mol; (17)Boiling Point: 488.3 °C at 760 mmHg; (18)Vapour Pressure: 1.1E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
(2)Isomeric SMILES: C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)[C@H]1CC(CC2)(C)C)C
(3)InChI: InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3/t21-,22?,23-,27-,28+,29-,30-/m1/s1
(4)InChIKey: LIIFBMGUDSHTOU-GCNWHLNUSA-N