chempirical

Isopropyl hexanoate

C9H18O2CAS 2311-46-8158.24 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C9H18O2
Molar mass
158.24 g/mol
Exact mass
158.1307 Da
Boiling point
168 °C
logP
2.52Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Identifiers

CAS number
2311-46-8
SMILES
CCCCCC(=O)OC(C)C
InChIKey
JSHDAORXSNJOBA-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3

Weigh it out

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

Names and synonyms

6 names
  • Hexanoic acid, 1-methylethyl ester
  • Hexanoic acid, isopropyl ester
  • Isopropyl caproate
  • Isopropyl n-hexanoate
  • Isopropyl capronate
  • 1-Methylethyl hexanoate

Work with Isopropyl 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

Isopropyl myristate110-27-096 % similar Isopropyl stearate112-10-796 % similar Isopropyl palmitate142-91-696 % similar Isopropyl oleate112-11-881 % similar Diisopropyl adipate6938-94-980 % similar Diisopropyl sebacate7491-02-377 % similar Isopropyl butanoate638-11-974 % similar Diisopropyl succinate924-88-965 % similar

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

Same formula

Isoamyl butyrate106-27-4 Ethyl heptanoate106-30-9 Butyl isovalerate109-19-3 Methyl octanoate111-11-5 Pelargonic acid112-05-0 Heptyl acetate112-06-1 (±)-Butyl 2-methylbutanoate15706-73-7 4-Methyl-2-pentyl-1,3-dioxolane1599-49-1

Elsewhere

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