(3R,5R)-tert-Butyl 6-cyano-3,5-dihydroxyhexanoate supplier

Name
(3R,5R)-6-Cyano-3,5-dihydroxy-hexanoic Acid tert-Butyl Ester
EINECS
CAS No. 125971-93-9
Article Data24
CAS DataBase
Density 1.131 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₉NO₄
Boiling Point 410.244 °C at 760 mmHg
Molecular Weight 229.276
Flash Point 201.909 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Hexanoic acid, 6-cyano-3,5-dihydroxy-, 1,1-dimethylethyl ester, [R-(R*,R*)]-;[R-(R*,R*)]-tert-Butyl 6-cyano-3,5-dihydroxyhexanoate;tert-Butyl (3R,5R)-6-cyano-3,5-dihydroxyhexanoate;
PSA 90.55000
LogP 0.74378

(3R,5R)-tert-Butyl 6-cyano-3,5-dihydroxyhexanoate Specification

The (3R,5R)-tert-Butyl 6-cyano-3,5-dihydroxyhexanoate, with the CAS registry number 125971-93-9, is also known as tert-Butyl (3R,5R)-6-cyano-3,5-dihydroxyhexanoate. It belongs to the product categories of Aliphatics; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₁₁H₁₉NO₄ and molecular weight is 229.27. What's more, its systematic name is 2-Methyl-2-propanyl (3R,5R)-6-cyano-3,5-dihydroxyhexanoate.

Physical properties of (3R,5R)-tert-Butyl 6-cyano-3,5-dihydroxyhexanoate are: (1)ACD/LogP: 0.026; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.03; (4)ACD/LogD (pH 7.4): 0.03; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 24.61; (8)ACD/KOC (pH 7.4): 24.61; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 90.55 Å²; (13)Index of Refraction: 1.48; (14)Molar Refractivity: 57.652 cm³; (15)Molar Volume: 202.788 cm³; (16)Polarizability: 22.855×10^-24cm³; (17)Surface Tension: 45.3 dyne/cm; (18)Density: 1.131 g/cm³; (19)Flash Point: 201.909 °C; (20)Enthalpy of Vaporization: 76.554 kJ/mol; (21)Boiling Point: 410.244 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)CC(CC(CC#N)O)O
(2)Std. InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)7-9(14)6-8(13)4-5-12/h8-9,13-14H,4,6-7H2,1-3H3/t8-,9-/m1/s1
(3)Std. InChIKey: NQTYMGFSEOSJKM-RKDXNWHRSA-N

Product Name

(3R,5R)-6-Cyano-3,5-dihydroxy-hexanoic Acid tert-Butyl Ester

(3R,5R)-tert-Butyl 6-cyano-3,5-dihydroxyhexanoate Specification

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