chempirical

1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one

C11H12O3CAS 22776-09-6192.21 g/mol

Open in Covalent MOL file
OOO
EtherKetone

Properties

Molecular formula
C11H12O3
Molar mass
192.21 g/mol
Exact mass
192.0786 Da
logP
2.05Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

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
22776-09-6
SMILES
CC(=O)C1=CC2=C(C=C1)OCCCO2
InChIKey
VGRSZNPWUZDPCH-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O3/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7H,2,5-6H2,1H3

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Work with 1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)ethan-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

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone2879-20-187 % similar 5-Acetyl-1,3-benzodioxole3162-29-675 % similar 1-(2,3-Dihydro-5-benzofuranyl)ethanone90843-31-564 % similar 2-Bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one35970-34-459 % similar 3,4-Dimethoxyacetophenone1131-62-057 % similar 1-(4-Benzyloxy-3-methoxyphenyl)ethanone1835-11-653 % similar 2,3-Dihydro-1,4-benzodioxin-6-carboxylic acid4442-54-051 % similar 1-(3-Bromo-4-methoxyphenyl)ethanone35310-75-951 % similar

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

Same formula

Dehydrozingerone1080-12-2 Helional1205-17-0 Ethyl 3-phenylglycidate121-39-1 (3-Methoxyphenyl)methyl 2-propenoate144261-46-1 δ-Oxobenzenepentanoic acid1501-05-9 Methyl 2-phenylacetoacetate16648-44-5 1-(4-Methoxyphenyl)cyclopropanecarboxylic acid16728-01-1 5,6-Dimethoxy-1-indanone2107-69-9

Elsewhere

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