CAS No.64190-52-9,1-(2-Hydroxy-1-methyl-ethyl)-7a-methyl-octahydro-inden-4-ol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	64190-52-9
Name:	1-(2-Hydroxy-1-methyl-ethyl)-7a-methyl-octahydro-inden-4-ol
Article Data:	4

Formula:	C₁₃H₂₄O₂
Molecular Weight:	212.332
Synonyms:	1H-Indene-1-ethanol,octahydro-4-hydroxy-b,7a-dimethyl-, [1R-[1a(S*),3ab,4a,7aa]]-;Inhoffen Lythgoe diol;
Density:	1.051 g/cm³
Melting Point:	108-110 °C
Boiling Point:	317.365 °C at 760 mmHg
Flash Point:	144.07 °C
Appearance:	white solid
PSA:	40.46000
LogP:	2.19210

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Specification

The systematic name of Inhoffen Lythgoe diol is (4S,7aR)-1-[(1S)-2-hydroxy-1-methyl-ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol. With the CAS registry number 64190-52-9, it is also named as (1R,3aR,4S,7aR)-1-((S)-1-Hydroxypropan-2-yl)-7a-methyloctahydro-1H-inden-4-ol. The product's categories are chiral reagents, intermediates, intermediates & fine chemicals and pharmaceuticals. Moreover, its molecular formula is C₁₃H₂₄O₂ and its molecular weight is 212.33. In addition, it is white solid, which is a key intermediate for the preparation of Vitamin D metabolites and analogs.

The other characteristics of Inhoffen Lythgoe diol can be summarized as: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.181; (4)ACD/LogD (pH 7.4): 2.181; (5)ACD/BCF (pH 5.5): 26.743; (6)ACD/BCF (pH 7.4): 26.743; (7)ACD/KOC (pH 5.5): 365.777; (8)ACD/KOC (pH 7.4): 365.777; (9)H bond acceptors: 2; (10)H bond donors: 2; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 40.46 Å²; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 61.157 cm³; (15)Molar Volume: 202.041 cm³; (16)Polarizability: 24.245×10^-24cm³; (17)Surface Tension: 41.842 dyne/cm; (18)Density: 1.051 g/cm³; (19)Flash Point: 144.07 °C; (20)Melting point: 108-110 °C; (21)Enthalpy of Vaporization: 64.778 kJ/mol; (22)Boiling Point: 317.365 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:C[C@H](CO)C1CCC2[C@@]1(CCC[C@@H]2O)C
(2)InChI:InChI=1/C13H24O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h9-12,14-15H,3-8H2,1-2H3/t9-,10?,11?,12+,13-/m1/s1
(3)InChIKey:FUBPRYXDIHQLGH-RXDNMWQFBS
(4)Std. InChI:InChI=1S/C13H24O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h9-12,14-15H,3-8H2,1-2H3/t9-,10?,11?,12+,13-/m1/s1
(5)Std. InChIKey:FUBPRYXDIHQLGH-RXDNMWQFSA-N