chempirical

Methyl heptadecanoate

C18H36O2CAS 1731-92-6284.48 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C18H36O2
Molar mass
284.48 g/mol
Exact mass
284.2715 Da
Melting point
30 °C
Boiling point
185 °C (at 9 Torr)
logP
6.03Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
15

Hazards

Not classified as hazardous under GHS by 6 ECHA notifiers. Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
1731-92-6
SMILES
CCCCCCCCCCCCCCCCC(=O)OC
InChIKey
HUEBIMLTDXKIPR-UHFFFAOYSA-N
InChI
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3

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Names and synonyms

5 names
  • Heptadecanoic acid, methyl ester
  • Methyl margarate
  • Margaric acid methyl ester
  • NSC 97364
  • A 27667

Work with Methyl heptadecanoate

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 heptanoate106-73-0100 % similar Methyl decanoate110-42-9100 % similar Methyl octanoate111-11-5100 % similar Methyl laurate111-82-0100 % similar Methyl palmitate112-39-0100 % similar Methyl stearate112-61-8100 % similar Methyl eicosanoate1120-28-1100 % similar Methyl myristate124-10-7100 % similar

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

Same formula

Butyl myristate110-36-1 Isostearic acid2724-58-5 Stearic acid57-11-4 Ethyl palmitate628-97-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook