chempirical

Methyl nonadecan-1-oate

C20H40O2CAS 1731-94-8312.54 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C20H40O2
Molar mass
312.54 g/mol
Exact mass
312.3028 Da
logP
6.81Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
17

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
1731-94-8
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC
InChIKey
BDXAHSJUDUZLDU-UHFFFAOYSA-N
InChI
InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2/h3-19H2,1-2H3

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Names and synonyms

3 names
  • Methyl nonadecanoate
  • Nonadecanoic acid, methyl ester
  • n-Nonadecanoic acid methyl ester

Work with Methyl nonadecan-1-oate

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 palmitate111-06-8 Ethyl stearate111-61-5 Decyl decanoate1654-86-0 Arachidic acid506-30-9 Octadecyl acetate822-23-1 Polyethylene glycol monooleyl ether9004-98-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook