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Basic Information
CAS No.: 4887-30-3
Name: N-OCTYL CAPROATE
Article Data: 19
Molecular Structure:
Molecular Structure of 4887-30-3 (N-OCTYL CAPROATE)
Formula: C14H28O2
Molecular Weight: 228.375
Synonyms: 1-Octylhexanoate;Capryl caproate;NSC 53816;Octyl caproate;Octyl hexanoate;n-Octylcaproate;
EINECS: 225-499-4
Density: 0.867 g/cm3
Melting Point: -28°C
Boiling Point: 274.7 °C at 760 mmHg
Flash Point: 120 °C
PSA: 26.30000
LogP: 4.47040
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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