1-(Benzo[D][1,3]dioxol-5-yl)pentan-1-one

C₁₂H₁₄O₃CAS 63740-98-7206.24 g/mol

Open in Covalent MOL file

Acetal Ether Ketone

Properties

Molecular formula: C₁₂H₁₄O₃
Molar mass: 206.24 g/mol
Exact mass: 206.0943 Da
logP: 2.79Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

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

63740-98-7

SMILES

CCCCC(=O)C1=CC2=C(C=C1)OCO2

InChIKey

VSLRIRGQCOPULE-UHFFFAOYSA-N

InChI

InChI=1S/C12H14O3/c1-2-3-4-10(13)9-5-6-11-12(7-9)15-8-14-11/h5-7H,2-4,8H2,1H3

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Names and synonyms

1 names

1-(2H-1,3-Benzodioxol-5-yl)pentan-1-one

Work with 1-(Benzo[D][1,3]dioxol-5-yl)pentan-1-one

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

3,4-Methylenedioxypropiophenone28281-49-468 % similar 1-(1,3-Benzodioxol-5-yl)-2-bromoethanone40288-65-159 % similar Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate81581-27-357 % similar 1-(4-Methylphenyl)-1-pentanone1671-77-854 % similar 5-Acetyl-1,3-benzodioxole3162-29-654 % similar Butyl 4-methoxyphenyl ketone1671-76-754 % similar Valerophenone1009-14-953 % similar 1-(4-Chlorophenyl)-1-pentanone25017-08-753 % similar

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

Same formula

3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone13575-75-2 Ethyl 4-(3-oxopropyl)benzoate151864-81-2 Ethyl methoxycinnamate24393-56-4 3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-3 3-Oxo-3-M-tolyl-propionic acid ethyl ester33166-79-9 4-(p-Acetoxyphenyl)-2-butanone3572-06-3 5-Benzoylvaleric acid4144-62-1 Benzyl 3-hydroxycyclobutane-1-carboxylate480449-99-8

Elsewhere

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