chempirical

Butyl octanoate

C12H24O2CAS 589-75-3200.32 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
0.8786 g/mL (at 0 °C)
Melting point
−42.9 °C
Boiling point
240.5 °C
logP
3.69Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
9

Hazards

Not classified as hazardous under GHS by 138 ECHA notifiers. Aggregated from 138 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
589-75-3
SMILES
CCCCCCCC(=O)OCCCC
InChIKey
PSXNDMJWRZYVTM-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3

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

Names and synonyms

4 names
  • Octanoic acid, butyl ester
  • Butyl caprylate
  • n-Butyl octanoate
  • NSC 23740

Work with Butyl 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

Butyl laurate106-18-3100 % similar Butyl myristate110-36-1100 % similar Butyl palmitate111-06-8100 % similar Butyl stearate123-95-5100 % similar Butyl decanoate30673-36-0100 % similar Dibutyl sebacate109-43-396 % similar Dibutyl azelate2917-73-996 % similar Butyl hexanoate626-82-496 % 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 Hexyl hexanoate6378-65-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook