chempirical

Methyl erucate

C23H44O2CAS 1120-34-9352.60 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C23H44O2
Molar mass
352.60 g/mol
Exact mass
352.3341 Da
Density
0.8702 g/mL (at 20 °C)
Melting point
−1.16–1.2 °C
Boiling point
221–222 °C (at 5 Torr)
logP
7.76Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
19

Identifiers

CAS number
1120-34-9
SMILES
CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC
InChIKey
ZYNDJIBBPLNPOW-KHPPLWFESA-N
InChI
InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

8 names
  • 13-Docosenoic acid, methyl ester, (13Z)-
  • 13-Docosenoic acid, methyl ester, (Z)-
  • Brassidic acid, methyl ester
  • Erucic acid methyl ester
  • Methyl 13(Z)-docosenoate
  • Methyl cis-13-docosenoate
  • Agnique ME 22U
  • (Z)-Erucic acid methyl ester

Work with Methyl erucate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl oleate112-62-9100 % similar Methyl palmitoleate1120-25-8100 % similar Methyl elaidate1937-62-8100 % similar Methyl linoleate112-63-090 % similar Methyl heptanoate106-73-082 % similar Methyl decanoate110-42-982 % similar Methyl octanoate111-11-582 % similar Methyl laurate111-82-082 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook