chempirical

Methyl triacontanoate

C31H62O2CAS 629-83-4466.84 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C31H62O2
Molar mass
466.84 g/mol
Exact mass
466.4750 Da
Melting point
71.5 °C
logP
11.10Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
28

Identifiers

CAS number
629-83-4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIKey
BIRUBGLRQLAEFF-UHFFFAOYSA-N
InChI
InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3

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Names and synonyms

5 names
  • Triacontanoic acid, methyl ester
  • Methyl melissate
  • Methyl melissicate
  • NSC 20743
  • Methyl ester of n-triaconatanoic acid

Work with Methyl triacontanoate

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 nonanoate1731-84-6100 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook