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4265-97-8

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Basic Information
CAS No.: 4265-97-8
Name: HEPTYL CAPRYLATE
Article Data: 6
Molecular Structure:
Molecular Structure of 4265-97-8 (HEPTYL CAPRYLATE)
Formula: C15H30O2
Molecular Weight: 242.402
Synonyms: Caprylicacid, heptyl ester (4CI);Heptyl caprylate;Heptyl octanoate;NSC 23958;
EINECS: 224-252-8
Density: 0.866 g/cm3
Melting Point: -10.6°C
Boiling Point: 290.3 °C at 760 mmHg
Flash Point: 130 °C
PSA: 26.30000
LogP: 4.86050
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Specification

The Heptyl octylate, with the CAS registry number of 4265-97-8, is also known as Caprylic acid heptyl ester. Its EINECS registry number is 224-252-8. This chemical's molecular formula is C15H30O2 and molecular weight is 242.4. What's more, its IUPAC name is Heptyl octanoate.

Physical properties about Heptyl octylate are: (1)ACD/LogP: 6.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.55; (4)ACD/LogD (pH 7.4): 6.55; (5)ACD/BCF (pH 5.5): 56289.61; (6)ACD/BCF (pH 7.4): 56289.61; (7)ACD/KOC (pH 5.5): 87485.88; (8)ACD/KOC (pH 7.4): 87485.88; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.437; (14)Molar Refractivity: 73.31 cm3; (15)Molar Volume: 279.6 cm3; (16)Surface Tension: 29.8 dyne/cm; (17)Density: 0.866 g/cm3; (18)Flash Point: 130 °C; (19)Enthalpy of Vaporization: 52.97 kJ/mol; (20)Boiling Point: 290.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00208 mmHg at 25 °C.

Preparation: Heptyl octylate is prepared by reaction of Heptan-2-ol with Octanoic acid. The reaction needs reagent conc. H2SO4. The reaction time is 3 hours with reaction temperature of 120 °C. The yield is about 50 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCCC)CCCCCCC
(2) InChI: InChI=1/C15H30O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h3-14H2,1-2H3
(3) InChIKey: TZXWLJYLYILFGM-UHFFFAOYAJ