chempirical

Pentyl octanoate

C13H26O2CAS 638-25-5214.35 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C13H26O2
Molar mass
214.35 g/mol
Exact mass
214.1933 Da
Density
0.855–0.8562 g/mL
Melting point
−34.8 °C
Boiling point
260.2 °C
logP
4.08Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
10

Hazards

Not classified as hazardous under GHS by 140 ECHA notifiers. Aggregated from 140 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
638-25-5
SMILES
CCCCCCCC(=O)OCCCCC
InChIKey
GJWGZSBNFSBUPX-UHFFFAOYSA-N
InChI
InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3

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Names and synonyms

5 names
  • Octanoic acid, pentyl ester
  • Amyl octanoate
  • Amyl caprylate
  • n-Amyl caprylate
  • NSC 23940

Work with Pentyl octanoate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dioctyl adipate123-79-5100 % similar Decyl decanoate1654-86-0100 % similar Dioctyl decanedioate2432-87-3100 % similar Stearyl stearate2778-96-3100 % similar Myristyl myristate3234-85-3100 % similar Decyl laurate36528-28-6100 % similar Dinonyl sebacate4121-16-8100 % similar Cetyl palmitate540-10-3100 % similar

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

Same formula

Methyl laurate111-82-0 Isoamyl octanoate2035-99-6 Ethyl undecanoate627-90-7 Tridecylic acid638-53-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook