3-N-Butyl-4,5-dihydrophthalide

C₁₂H₁₆O₂CAS 62006-39-7192.26 g/mol

Open in Covalent MOL file

Alkene Ester Lactone

Properties

Molecular formula: C₁₂H₁₆O₂
Molar mass: 192.26 g/mol
Exact mass: 192.1150 Da
logP: 2.75Crippen estimate
Polar surface area: 26.3 Å²
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

62006-39-7

SMILES

CCCCC1C2=C(C=CCC2)C(=O)O1

InChIKey

ZPIKVDODKLJKIN-UHFFFAOYSA-N

InChI

InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3

Weigh it out

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

Work with 3-N-Butyl-4,5-dihydrophthalide

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

Ligustilide4431-01-042 % similar Sedanolide6415-59-439 % similar γ-Octalactone104-50-736 % similar Delta-nonalactone3301-94-836 % similar 3-Octen-2-one1669-44-935 % similar Methyl oct-2-enoate7367-81-935 % similar Isopropyl oleate112-11-835 % similar 3-Nonen-2-one14309-57-034 % similar

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

Same formula

Isobutyl phenylacetate102-13-6 Benzyl isovalerate103-38-8 2-Phenylethyl isobutyrate103-48-0 2-Phenylethyl butanoate103-52-6 Butyl phenylacetate122-43-0 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-0 1,1-Dimethylethyl 4-methylbenzoate13756-42-8 Dimethylbenzylcarbinyl acetate151-05-3

Elsewhere

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