CAS No.125988-01-4,(5R)-6-Cyano-5-hydroxy-3-oxo-hexanoic Acid tert-Butyl Ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	125988-01-4
Name:	(5R)-6-Cyano-5-hydroxy-3-oxo-hexanoic Acid tert-Butyl Ester
Article Data:	14

Formula:	C₁₁H₁₇NO₄
Molecular Weight:	227.26
Synonyms:	Hexanoic acid, 6-cyano-5-hydroxy-3-oxo-, 1,1-dimethylethyl ester, (R)-;(R)-tert-Butyl 6-cyano-5-hydroxy-3-oxohexanoate;R-tert-Butyl 6-cyano-5-hydroxy-3-oxohexanoate;
Density:	1.125 g/cm³
Boiling Point:	393.204 °C at 760 mmHg
Flash Point:	191.603 °C
PSA:	87.39000
LogP:	0.95198

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Specification

The (5R)-1,1-Dimethylethyl 6-cyano-5-hydroxy-3-oxohexanoate, with the CAS registry number 125988-01-4, is also known as (R)-tert-Butyl 6-cyano-5-hydroxy-3-oxohexanoate. It belongs to the product categories of Aliphatics; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₁₁H₁₇NO₄ and molecular weight is 227.26. What's more, its systematic name is 2-Methyl-2-propanyl (5R)-6-cyano-5-hydroxy-3-oxohexanoate.

Physical properties of (5R)-1,1-Dimethylethyl 6-cyano-5-hydroxy-3-oxohexanoate are: (1)ACD/LogP: 1.216; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 4.94; (6)ACD/BCF (pH 7.4): 4.94; (7)ACD/KOC (pH 5.5): 109.26; (8)ACD/KOC (pH 7.4): 109.08; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 87.39 Å²; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 56.188 cm³; (15)Molar Volume: 202.025 cm³; (16)Polarizability: 22.275×10^-24cm³; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.125 g/cm³; (19)Flash Point: 191.603 °C; (20)Enthalpy of Vaporization: 74.349 kJ/mol; (21)Boiling Point: 393.204 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)CC(=O)C[C@H](O)CC#N
(2)Std. InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)7-9(14)6-8(13)4-5-12/h8,13H,4,6-7H2,1-3H3/t8-/m1/s1
(3)Std. InChIKey: CCQZKUWBWPJBPY-MRVPVSSYSA-N