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42231-50-5

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Basic Information
CAS No.: 42231-50-5
Name: dodecyl decanoate
Molecular Structure:
Molecular Structure of 42231-50-5 (dodecyl decanoate)
Formula: C22H44O2
Molecular Weight: 340.58356
Synonyms: Dodecanyldecanoate;Dodecyl caprate;Dodecyl decanoate;
EINECS: 255-719-4
Density: 0.861 g/cm3
Boiling Point: 388.9 °C at 760 mmHg
Flash Point: 193.5 °C
PSA: 26.30000
LogP: 7.59120
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Specification

The Decanoicacid, dodecyl ester, with the CAS registry number of 42231-50-5, is also known as Dodecyl caprate. Its EINECS registry number is 255-719-4. This chemical's molecular formula is C22H44O2 and molecular weight is 340.58356. What's more, its IUPAC name is Dodecyl decanoate.

Physical properties about Decanoicacid, dodecyl ester are: (1)ACD/LogP: 10.27; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.27; (4)ACD/LogD (pH 7.4): 10.27; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 9232486; (8)ACD/KOC (pH 7.4): 9232486; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 105.74 cm3; (15)Molar Volume: 395.1 cm3; (16)Surface Tension: 30.9 dyne/cm; (17)Density: 0.861 g/cm3; (18)Flash Point: 193.5 °C; (19)Enthalpy of Vaporization: 63.81 kJ/mol; (20)Boiling Point: 388.9 °C at 760 mmHg; (21)Vapour Pressure: 2.97E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCCCCCCCC)CCCCCCCCC
(2) InChI: InChI=1/C22H44O2/c1-3-5-7-9-11-12-13-15-17-19-21-24-22(23)20-18-16-14-10-8-6-4-2/h3-21H2,1-2H3
(3) InChIKey: MNOODXPYABBZMC-UHFFFAOYAO