chempirical

4,4'-Dimethylbenzoin

C16H16O2CAS 1218-89-9240.30 g/mol

Open in Covalent MOL file
OOH
AlcoholKetone

Properties

Molecular formula
C16H16O2
Molar mass
240.30 g/mol
Exact mass
240.1150 Da
logP
3.22Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Identifiers

CAS number
1218-89-9
SMILES
CC1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)C)O
InChIKey
NBYSFWKNMLCZLO-UHFFFAOYSA-N
InChI
InChI=1S/C16H16O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3

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Work with 4,4'-Dimethylbenzoin

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

4,4′-Dimethoxybenzoin119-52-863 % similar (±)-Benzoin579-44-259 % similar 1,2-Bis(4-methylphenyl)-1,2-ethanedione3457-48-545 % similar 4,4′-Dimethylbenzophenone611-97-245 % similar (±)-Tolperisone728-88-143 % similar P-Methylacetophenone122-00-942 % similar 1-(4-Methylphenyl)ethanol536-50-542 % similar 4-Methylbenzamide619-55-642 % similar

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

Same formula

Phenylethyl phenylacetate102-20-5 3,5-Dimethyl-4-(phenylmethoxy)benzaldehyde144896-51-5 trans-3,5-Dimethoxystilbene21956-56-9 1-[4-(Phenylmethoxy)phenyl]-1-propanone4495-66-3 (±)-Benzoin ethyl ether574-09-4

Elsewhere

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