chempirical

Hexyl hexanoate

C12H24O2CAS 6378-65-0200.32 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C12H24O2
Molar mass
200.32 g/mol
Exact mass
200.1776 Da
Density
0.8689 g/mL (at 20 °C)
Melting point
−55 °C
Boiling point
246 °C
logP
3.69Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
9

Identifiers

CAS number
6378-65-0
SMILES
CCCCCCOC(=O)CCCCC
InChIKey
NCDCLPBOMHPFCV-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3

Weigh it out

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

Names and synonyms

9 names
  • Hexanoic acid, hexyl ester
  • Hexyl caproate
  • n-Hexyl hexanoate
  • Hexyl hexoate
  • 1-Hexyl caproate
  • 1-Hexyl hexanoate
  • n-Hexyl n-hexanoate
  • NSC 53799
  • n-Hexyl caproate

Work with Hexyl hexanoate

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

Ethyl decanoate110-38-3 Octyl butyrate110-39-4 Decyl acetate112-17-4 1,1-Bis(1-methylethoxy)cyclohexane1132-95-2 Lauric acid143-07-7 Methyl undecanoate1731-86-8 Butyl octanoate589-75-3

Elsewhere

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