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Basic Information
CAS No.: 2091-24-9
Name: Dihexyl adipate
Molecular Structure:
Molecular Structure of 2091-24-9 (Dihexyl adipate)
Formula: C22H32O2
Molecular Weight: 328.4883
Synonyms: DECOSAHEXAENOICACID;Dihexyladipat;Hexanedioicacid,dihexyle;Lonza DHA cl;DHA-RICHMICROALGAOIL;DOCOSAHEXENOIC ACID;DHARICHMICROALGALOIL;Lonza DHA dry;
EINECS: 208-293-9
Density: 0.943 g/cm3
Melting Point: 17.5oC
Boiling Point: 446.7 °C at 760 mmHg
Flash Point: 343.4 °C
Appearance: Colorless liquid.
PSA: 37.30000
LogP: 6.54890
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Specification

The 4,7,10,13,16,19-Docosahexaenoicacid, with CAS registry number 2091-24-9, belongs to the following product category: Nutritional fortification substances. It has the systematic name of (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid. And the chemical formula of this chemical is C22H32O2. What's more, its EINECS is 208-293-9.

Physical properties of 4,7,10,13,16,19-Docosahexaenoicacid: (1)ACD/LogP: 6.78; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.81; (4)ACD/LogD (pH 7.4): 4.01; (5)ACD/BCF (pH 5.5): 8976.76; (6)ACD/BCF (pH 7.4): 141.05; (7)ACD/KOC (pH 5.5): 12478.48; (8)ACD/KOC (pH 7.4): 196.07; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 105.88 cm3; (15)Molar Volume: 347.9 cm3; (16)Polarizability: 41.97×10-24cm3; (17)Surface Tension: 36 dyne/cm; (18)Density: 0.943 g/cm3; (19)Flash Point: 343.4 °C; (20)Enthalpy of Vaporization: 77.28 kJ/mol; (21)Boiling Point: 446.7 °C at 760 mmHg; (22)Vapour Pressure: 3.16E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC\C=C/C/C=C\C\C=C/C\C=C/C\C=C/C\C=C/CC
(2)InChI: InChI=1/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
(3)InChIKey: MBMBGCFOFBJSGT-KUBAVDMBBZ
(4)Std. InChI: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
(5)Std. InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 10gm/kg (10000mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 20, Pg. 801, 1989.