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13296-76-9

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Basic Information
CAS No.: 13296-76-9
Name: octadeca-9-cis, 11-trans, 13-trans-trienoic acid
Article Data: 15
Molecular Structure:
Molecular Structure of 13296-76-9 (octadeca-9-cis, 11-trans, 13-trans-trienoic acid)
Formula: C18H30O2
Molecular Weight: 278.435
Synonyms: Eleostearicacid (8CI);Elaeostearic acid;NSC 407903;
EINECS: 236-317-8
Density: 0.924g/cm3
Melting Point: 71 °C
Boiling Point: 390.6 °C at 760 mmHg
Flash Point: 287.4 °C
PSA: 37.30000
LogP: 5.66050
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Specification

The 9,11,13-Octadecatrienoicacid, with CAS registry number 13296-76-9, has the systematic name of octadeca-9,11,13-trienoic acid. Besides this, it is also called cis-9,trans-11,cis-13-Octadecatrienoic acid. And the chemical formula of this chemical is C18H30O2. What's more, its EINECS is 236-317-8.

Physical properties of 9,11,13-Octadecatrienoicacid: (1)ACD/LogP: 6.66; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.86; (4)ACD/LogD (pH 7.4): 4.07; (5)ACD/BCF (pH 5.5): 10817.26; (6)ACD/BCF (pH 7.4): 173.44; (7)ACD/KOC (pH 5.5): 15931.55; (8)ACD/KOC (pH 7.4): 255.43; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 87.17 cm3; (15)Molar Volume: 301.1 cm3; (16)Polarizability: 34.56×10-24cm3; (17)Surface Tension: 34.8 dyne/cm; (18)Density: 0.924 g/cm3; (19)Flash Point: 287.4 °C; (20)Enthalpy of Vaporization: 70.26 kJ/mol; (21)Boiling Point: 390.6 °C at 760 mmHg; (22)Vapour Pressure: 3.45E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCCCCC=CC=CC=CCCCC
(2)InChI: InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)
(3)InChIKey: CUXYLFPMQMFGPL-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)
(5)Std. InChIKey: CUXYLFPMQMFGPL-UHFFFAOYSA-N