chempirical

ε-Dodecalactone

C12H22O2CAS 16429-21-3198.31 g/mol

Open in Covalent MOL file
OO
EsterLactone

Properties

Molecular formula
C12H22O2
Molar mass
198.31 g/mol
Exact mass
198.1620 Da
Boiling point
130 °C (at 1.6 Torr)
logP
3.44Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Identifiers

CAS number
16429-21-3
SMILES
CCCCCCC1CCCCC(=O)O1
InChIKey
FRTMRFCNTDDSOB-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3

Weigh it out

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

Names and synonyms

6 names
  • 2-Oxepanone, 7-hexyl-
  • Dodecanoic acid, 6-hydroxy-, ε-lactone
  • 7-Hexyl-2-oxepanone
  • ε-Hydroxydodecanoic acid lactone
  • ε-Hexyl-ε-caprolactone
  • 6-Dodecanolide

Work with ε-Dodecalactone

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

δ-Tetradecalactone2721-22-493 % similar δ-Undecalactone710-04-393 % similar δ-Dodecalactone713-95-193 % similar δ-Decalactone705-86-289 % similar γ-Undecalactone104-67-686 % similar Gamma-decalactone706-14-986 % similar Gamma-nonalactone104-61-083 % similar Cyclohexyl butyrate1551-44-679 % similar

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

Same formula

Methyl 10-undecenoate111-81-9 4,7-Dimethyl-5-decyn-4,7-diol126-87-4 Citronellyl acetate150-84-5 Menthyl acetate16409-45-3 1-Octen-3-yl butyrate16491-54-6 [1,1′-Bicyclohexyl]-4,4′-diol20601-38-1 γ-Dodecalactone2305-05-7 Menthyl acetate2623-23-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook