Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
(3R,5R)-tert-Butyl 6-cyano-3,5-dihydroxyhexanoate |
EINECS | N/A |
CAS No. | 125971-93-9 | Density | 1.131 g/cm3 |
PSA | 90.55000 | LogP | 0.74378 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H19NO4 | Boiling Point | 410.244 °C at 760 mmHg |
Molecular Weight | 229.276 | Flash Point | 201.909 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
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; |
Article Data | 24 |
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