CAS No.5986-49-2,(1aR,7aα,7bβ)-Decahydro-1,1,4α,7β-tetramethyl-4aH-cycloprop[e]azulen-4aα-ol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5986-49-2
Name:	(1aR,7aα,7bβ)-Decahydro-1,1,4α,7β-tetramethyl-4aH-cycloprop[e]azulen-4aα-ol

Formula:	C₁₅H₂₆O
Molecular Weight:	222.371
Synonyms:	4aH-Cycloprop[e]azulen-4a-ol,decahydro-1,1,- 4,7-tetramethyl-,(1aR,4S,4aS,7R,7aS,7bR)-;4aH-Cycloprop(e)azulen-4a-ol, decahydro-1,1,4,7-tetramethyl-, (1aR-(1aalpha,4beta,4abeta,7alpha,7abeta,7balpha))-;Palustrol;
Density:	0.978g/cm³
Boiling Point:	293.7 °C at 760 mmHg
Flash Point:	123 °C
PSA:	20.23000
LogP:	3.46570

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Specification

The Palustrol (Ledum), with CAS registry number 5986-49-2, has the systematic name of 1,1,4,7-tetramethyldecahydro-4aH-cyclopropa[e]azulen-4a-ol. Besides this, it is also called (1aR,7aα,7bβ)-Decahydro-1,1,4α,7β-tetramethyl-4aH-cycloprop[e]azulen-4aα-ol. And the chemical formula of this chemical is C₁₅H₂₆O.

Physical properties of Palustrol (Ledum): (1)ACD/LogP: 4.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.75; (4)ACD/LogD (pH 7.4): 4.75; (5)ACD/BCF (pH 5.5): 2379.45; (6)ACD/BCF (pH 7.4): 2379.45; (7)ACD/KOC (pH 5.5): 9088.21; (8)ACD/KOC (pH 7.4): 9088.21; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 67.06 cm³; (15)Molar Volume: 227.3 cm³; (16)Polarizability: 26.58×10^-24cm³; (17)Surface Tension: 34.1 dyne/cm; (18)Density: 0.978 g/cm³; (19)Flash Point: 123 °C; (20)Enthalpy of Vaporization: 61.87 kJ/mol; (21)Boiling Point: 293.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000179 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC12C(CCC3C(C2C(CC1)C)C3(C)C)C
(2)InChI: InChI=1/C15H26O/c1-9-7-8-15(16)10(2)5-6-11-13(12(9)15)14(11,3)4/h9-13,16H,5-8H2,1-4H3
(3)InChIKey: QWRTXOOFEHOROQ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C15H26O/c1-9-7-8-15(16)10(2)5-6-11-13(12(9)15)14(11,3)4/h9-13,16H,5-8H2,1-4H3
(5)Std. InChIKey: QWRTXOOFEHOROQ-UHFFFAOYSA-N