chempirical

cis-3-Methyl-4-octanolide

C9H16O2CAS 39212-23-2156.22 g/mol

Open in Covalent MOL file
OO
EsterLactone

Properties

Molecular formula
C9H16O2
Molar mass
156.22 g/mol
Exact mass
156.1150 Da
Boiling point
93–94 °C (at 5 Torr)
logP
2.13Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
39212-23-2
SMILES
CCCCC1OC(=O)CC1C
InChIKey
WNVCMFHPRIBNCW-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3

Weigh it out

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

Names and synonyms

8 names
  • 2(3H)-Furanone, 5-butyldihydro-4-methyl-
  • 5-Butyldihydro-4-methyl-2(3H)-furanone
  • β-Methyl-γ-octalactone
  • Oaklactone
  • Whiskey lactone
  • 3-Methyl-4-octanolide
  • 3-Methyloctano-4-lactone
  • 5-Butyl-4-methyldihydrofuran-2(3H)-one

Work with cis-3-Methyl-4-octanolide

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

γ-Octalactone104-50-747 % similar Delta-nonalactone3301-94-847 % similar Isopropyl hexanoate2311-46-843 % similar 2-Methylcyclohexyl acetate5726-19-243 % similar Butyl isovalerate109-19-342 % similar Isopropyl myristate110-27-042 % similar Isopropyl stearate112-10-742 % similar Isopropyl palmitate142-91-642 % similar

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

Same formula

Gamma-nonalactone104-61-0 2,2,6,6-Tetramethyl-2H-3,5,6-trihydropyran-4-one1197-66-6 Allyl hexanoate123-68-2 Olean180-84-7 2,6-Dimethyl-3,5-heptanedione18362-64-6 Hexyl acrylate2499-95-8 4-Hydroxynonenal29343-52-0 Ethyl cyclohexanecarboxylate3289-28-9

Elsewhere

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