ChemSpider 2D Image | (4S,6S)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester | C14H23NO4

(4S,6S)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester

  • Molecular FormulaC14H23NO4
  • Average mass269.337 Da
  • Monoisotopic mass269.162720 Da
  • ChemSpider ID28469222
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4S,6S)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester
[(4S,6S)-6-(Cyanométhyl)-2,2-diméthyl-1,3-dioxan-4-yl]acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,3-Dioxane-4-acetic acid, 6-(cyanomethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4S,6S)- [ACD/Index Name]
196085-85-5 [RN]
2-Methyl-2-propanyl [(4S,6S)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(4S,6S)-6-(cyanmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetat [German] [ACD/IUPAC Name]
(4R,6R)-tert-Butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate
(4S,6S)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-aceticAcidtert-ButylEster
[196085-85-5]
1357600-18-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 364.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 159.2±11.2 °C
Index of Refraction: 1.440
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.85
ACD/KOC (pH 5.5): 306.09
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.85
ACD/KOC (pH 7.4): 306.09
Polar Surface Area: 69 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 265.0±3.0 cm3

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