Product Name

  • Name

    N-OCTYL CAPROATE

  • EINECS 225-499-4
  • CAS No. 4887-30-3
  • Article Data19
  • CAS DataBase
  • Density 0.867 g/cm3
  • Solubility
  • Melting Point -28°C
  • Formula C14H28O2
  • Boiling Point 274.7 °C at 760 mmHg
  • Molecular Weight 228.375
  • Flash Point 120 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 4887-30-3 (N-OCTYL CAPROATE)
  • Hazard Symbols
  • Synonyms 1-Octylhexanoate;Capryl caproate;NSC 53816;Octyl caproate;Octyl hexanoate;n-Octylcaproate;
  • PSA 26.30000
  • LogP 4.47040

Hexanoic acid, octylester Specification

The Hexanoic acid, octylester is an organic compound with the formula C14H28O2. The IUPAC name of this chemical is Octyl hexanoate. With the CAS registry number 4887-30-3, it is also named as Hexanoic acid octyl ester. Besides, its molecular weight is 228.37.

Physical properties about Hexanoic acid, octylester are: (1)ACD/LogP: 6.02; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.02; (4)ACD/LogD (pH 7.4): 6.02; (5)ACD/BCF (pH 5.5): 22212.73; (6)ACD/BCF (pH 7.4): 22212.73; (7)ACD/KOC (pH 5.5): 44965.93; (8)ACD/KOC (pH 7.4): 44965.93; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 12; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.435; (13)Molar Refractivity: 68.68 cm3; (14)Molar Volume: 263.1 cm3; (15)Polarizability: 27.22×10-24 cm3; (16)Surface Tension: 29.6 dyne/cm; (17)Density: 0.867 g/cm3; (18)Flash Point: 120 °C; (19)Enthalpy of Vaporization: 51.31 kJ/mol; (20)Boiling Point: 274.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00532 mmHg at 25 °C.

Preparation: this chemical can be prepared by Octan-1-ol. This reaction will need reagent Cp•2Sm(thf)2 and solvent toluene. The yield is about 99%.

Hexanoic acid, octylester can be obtained by Octan-1-ol and Hexanoic acid vinyl ester Hexanoic acid, octylester can be obtained by Octan-1-ol and Hexanoic acid vinyl ester Hexanoic acid, octylester can be obtained by Octan-1-ol and Hexanoic acid vinyl ester

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3
(2)InChIKey: CMNMHJVRZHGAAK-UHFFFAOYAQ
(3)Std. InChI: InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3
(4)Std. InChIKey: CMNMHJVRZHGAAK-UHFFFAOYSA-N

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