CAS 856386-19-1 | 9,12-Octadecadienoic acid, oxiranylmethyl ester | CAS Number 856386-19-1

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856386-19-1 | 9,12-Octadecadienoic acid, oxiranylmethyl ester

CAS No: 856386-19-1 Catalog No: AG004Q74 MDL No:

Product Description

Catalog Number:

AG004Q74

Chemical Name:

9,12-Octadecadienoic acid, oxiranylmethyl ester

CAS Number:

856386-19-1

Molecular Formula:

C21H36O3

Molecular Weight:

336.5087

IUPAC Name:

oxiran-2-ylmethyl octadeca-9,12-dienoate

InChI:

InChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3

InChI Key:

LOGTZDQTPQYKEN-UHFFFAOYSA-N

SMILES:

CCCCCC=CCC=CCCCCCCCC(=O)OCC1CO1

Properties

Complexity:

360

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

336.266g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

336.516g/mol

Monoisotopic Mass:

336.266g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

38.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

6.6

Literature

Title	Journal
Genotoxicity studies of glycidol fatty acid ester (glycidol linoleate) and glycidol.	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20121101
Species differences in toxicokinetic parameters of glycidol after a single dose of glycidol or glycidol linoleate in rats and monkeys.	The Journal of toxicological sciences 20120101