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Neodecaneperoxoic acid, 1,1-dimethylethyl ester

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  • Name Neodecaneperoxoic acid, 1,1-dimethylethyl ester
  • EINECS247-955-1
  • CAS No. 26748-41-4
  • Density0.905 g/cm3
  • PSA51.36000
  • LogP3.59270
  • Solubility13mg/L at 25℃
  • Melting PointN/A
  • FormulaC14H28O3
  • Boiling Point276.9 °C at 760 mmHg
  • Molecular Weight244.37
  • Flash Point74.9 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 26748-41-4 (tert-Butyl peroxyneodecanoate)
  • Hazard SymbolsN/A
  • SynonymsN/A

Neodecaneperoxoic acid, 1,1-dimethylethyl ester Specification

This chemical is called Neodecaneperoxoic acid, 1,1-dimethylethyl ester, and its systematic name is tert-butyl 2-ethyl-2,5-dimethylhexaneperoxoate. With the molecular formula of C14H28O3, its molecular weight is 244.37. The CAS registry number of this chemical is 26748-41-4.

Other characteristics of the Neodecaneperoxoic acid, 1,1-dimethylethyl ester can be summarised as followings: (1)ACD/LogP: 5.28; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.28; (4)ACD/LogD (pH 7.4): 5.28; (5)ACD/BCF (pH 5.5): 6087.35; (6)ACD/BCF (pH 7.4): 6087.35; (7)ACD/KOC (pH 5.5): 17802.68; (8)ACD/KOC (pH 7.4): 17802.68; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.434; (14)Molar Refractivity: 70.31 cm3; (15)Molar Volume: 269.9 cm3; (16)Polarizability: 27.87×10-24cm3; (17)Surface Tension: 28 dyne/cm; (18)Density: 0.905 g/cm3; (19)Flash Point: 74.9 °C; (20)Enthalpy of Vaporization: 51.54 kJ/mol; (21)Boiling Point: 276.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00467 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: CC(C)(C)OOC(=O)C(C)(CCC(C)C)CC
2.InChI: InChI=1/C14H28O3/c1-8-14(7,10-9-11(2)3)12(15)16-17-13(4,5)6/h11H,8-10H2,1-7H3
3.InChIKey: UJPBHKAGZFOZKS-UHFFFAOYAI

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