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21308-79-2

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Basic Information
CAS No.: 21308-79-2
Name: METHYL-12-OXO-TRANS-10-OCTADECENOATE
Article Data: 6
Molecular Structure:
Molecular Structure of 21308-79-2 (METHYL-12-OXO-TRANS-10-OCTADECENOATE)
Formula: C19H34 O3
Molecular Weight: 310.477
Synonyms: 10-Octadecenoicacid, 12-oxo-, methyl ester, (E)- (8CI); Methyl (10E)-12-oxooctadec-10-enoate;Methyl 12-oxo-trans-10-octadecenoate
Density: 0.922g/cm3
Melting Point: 12.5°C
Boiling Point: 408.4°Cat760mmHg
Flash Point: 173.9°C
Safety: Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 43.37000
LogP: 5.37590
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Chemistry

Molecule structure of Methyl-12-oxo-trans-10-octadecenoate (CAS NO.21308-79-2) :

IUPAC Name: methyl (E)-12-oxooctadec-10-enoate 
Molecular Weight: 310.47146 g/mol
Molecular Formula: C19H34O3
Density: 0.922 g/cm3 
Boiling Point: 408.4 °C at 760 mmHg 
Flash Point: 173.9 °C
Index of Refraction: 1.458
Molar Refractivity: 91.93 cm3
Molar Volume: 336.3 cm3
Polarizability: 36.44*10-24 cm3
Surface Tension: 32.8 dyne/cm 
Enthalpy of Vaporization: 66.04 kJ/mol
Vapour Pressure: 7.05E-07 mmHg at 25 °C
XLogP3-AA: 6 
H-Bond Acceptor: 3
Rotatable Bond Count: 16
Tautomer Count: 5
Exact Mass: 310.250795
MonoIsotopic Mass: 310.250795
Topological Polar Surface Area: 43.4
Heavy Atom Count: 22
Complexity: 308
Canonical SMILES: CCCCCCC(=O)C=CCCCCCCCCC(=O)OC
Isomeric SMILES: CCCCCCC(=O)/C=C/CCCCCCCCC(=O)OC
InChI: InChI=1S/C19H34O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h13,16H,3-12,14-15,17H2,1-2H3/b16-13+
InChIKey of Methyl-12-oxo-trans-10-octadecenoate (CAS NO.21308-79-2) : OHJIOGJOUIOUTD-DTQAZKPQSA-N

Safety Profile

Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 Methyl-12-oxo-trans-10-octadecenoate (CAS NO.21308-79-2) is also called (E)-12-Oxo-10-octadecenoic acid, methyl ester ; 4-03-00-01757 (Beilstein Handbook Reference) ; BRN 1713195 ; CCRIS 676 ; trans-10-Octadecenoic acid, 12-oxo-, methyl ester .