chempirical

Sedanolide

C12H18O2CAS 6415-59-4194.27 g/mol

Open in Covalent MOL file
OO
AlkeneEsterLactone

Properties

Molecular formula
C12H18O2
Molar mass
194.27 g/mol
Exact mass
194.1307 Da
Melting point
34.5–35 °C
logP
2.83Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
6415-59-4
SMILES
CCCCC1OC(=O)C2=CCCCC21
InChIKey
UPJFTVFLSIQQAV-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3

Weigh it out

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

Names and synonyms

2 names
  • 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-
  • 3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone

Work with Sedanolide

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

3-N-Butyl-4,5-dihydrophthalide62006-39-739 % similar 5-Butyl-4-methyldihydro-2(3H)-furanone39212-23-239 % similar γ-Octalactone104-50-735 % similar Delta-nonalactone3301-94-835 % similar Diisooctyl 1,2-cyclohexanedicarboxylate84-71-934 % similar Dibutyl oxalate2050-60-433 % similar Ethylhexyl methacrylate688-84-633 % similar Methyl cyclopent-1-ene-1-carboxylate25662-28-633 % similar

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

Same formula

Hexylresorcinol136-77-6 1,1-Dimethylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate154970-45-3 4-(Hexyloxy)phenol18979-55-0 [2-(1-Ethoxyethoxy)ethyl]benzene2556-10-7 3,5-Di(propan-2-yl)phenyl hydroperoxide26762-93-6 α1,α1,α4,α4-Tetramethyl-1,4-benzenedimethanol2948-46-1 7,7'-Dioxa-3,3'-bi(bicyclo[4.1.0]heptane)37777-16-5 1-Adamantaneacetic acid4942-47-6

Elsewhere

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