chempirical

[[(2,2-Dimethyl-3-butyn-1-yl)oxy]methyl]benzene

C13H16OCAS 1092536-54-3188.27 g/mol

Open in Covalent MOL file
O
AlkyneEther

Properties

Molecular formula
C13H16O
Molar mass
188.27 g/mol
Exact mass
188.1201 Da
logP
2.86Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
4

Identifiers

CAS number
1092536-54-3
SMILES
C#CC(C)(C)COCc1ccccc1
InChIKey
VKHWQJGOWVVAHW-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O/c1-4-13(2,3)11-14-10-12-8-6-5-7-9-12/h1,5-9H,10-11H2,2-3H3

Weigh it out

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

Names and synonyms

3 names
  • Benzene, [[(2,2-dimethyl-3-butyn-1-yl)oxy]methyl]-
  • 4-Benzyloxy-3,3-dimethylbut-1-yne
  • 2,2-Dimethylbut-3-ynoxymethylbenzene

Work with [[(2,2-Dimethyl-3-butyn-1-yl)oxy]methyl]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

Dibenzyl ether103-50-447 % similar Benzyl chloromethyl ether3587-60-840 % similar Benzyl butyl ether588-67-039 % similar Benzyl isopentyl ether122-73-638 % similar Benzyl methyl ether538-86-338 % similar Hydroquinone dibenzyl ether621-91-038 % similar Benzyloxyethanol622-08-238 % similar 2-Phenyl-3-butyn-2-ol127-66-237 % similar

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

Same formula

2-Cyclohexylbenzaldehyde128323-04-6 5-Methyl-2-phenyl-2-hexenal21834-92-4 4-(4-Methylphenyl)cyclohexanone40503-90-0 4,4-Dimethyl-1-phenyl-1-penten-3-one538-44-3 Cyclohexyl phenyl ketone712-50-5 2-Benzylcyclohexanone946-33-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook