chempirical

(3,3-Diethoxy-1-propyn-1-yl)benzene

C13H16O2CAS 6142-95-6204.27 g/mol

Open in Covalent MOL file
OO
AcetalAlkyneEther

Properties

Molecular formula
C13H16O2
Molar mass
204.27 g/mol
Exact mass
204.1150 Da
Boiling point
93–95 °C (at 5 Torr)
logP
2.44Crippen estimate
Polar surface area
18.5 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
6142-95-6
SMILES
CCOC(C#Cc1ccccc1)OCC
InChIKey
DTEGZYXCDQFSBZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4H2,1-2H3

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

Names and synonyms

11 names
  • Benzene, (3,3-diethoxy-1-propyn-1-yl)-
  • Propiolaldehyde, phenyl-, diethyl acetal
  • Benzene, (3,3-diethoxy-1-propynyl)-
  • Propyne, 3,3-diethoxy-1-phenyl-
  • 3,3-Diethoxy-1-phenylpropyne
  • 3-Phenylpropynal diethyl acetal
  • Phenylpropynal diethyl acetal
  • 3,3-Diethoxy-1-phenylprop-1-yne
  • (3,3-Diethoxy-1-propynyl)benzene
  • NSC 66194
  • Phenylpropiolaldehyde diethyl acetal

Work with (3,3-Diethoxy-1-propyn-1-yl)benzene

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

(Diethoxymethyl)benzene774-48-147 % similar (3,3-Diethoxy-1-propen-1-yl)benzene7148-78-946 % similar Ethyl phenylpropiolate2216-94-645 % similar 1-Phenyl-1-butyne622-76-444 % similar 3,3-Diethoxy-1-propyne10160-87-942 % similar Diethoxyacetonitrile6136-93-242 % similar [2-(1-Ethoxyethoxy)ethyl]benzene2556-10-742 % similar 1-Pentyn-1-ylbenzene4250-81-141 % similar

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

Same formula

Cinnamyl isobutyrate103-59-3 Cinnamyl butyrate103-61-7 (1S,2R)-2-(Benzyloxymethyl)-1-hydroxy-3-cyclopentene110567-21-0 1-Phenylcyclohexanecarboxylic acid1135-67-7 4-tert-Butylcinnamic acid1208-65-7 Isobutyl cinnamate122-67-8 Ethenyl 4-(1,1-dimethylethyl)benzoate15484-80-7 2-(3-Methoxyphenyl)cyclohexanone15547-89-4

Elsewhere

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