(((2,2-Dimethylbut-3-yn-1-yl)oxy)methyl)benzene

C₁₃H₁₆OCAS 1092536-54-3188.27 g/mol

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Properties

Molecular formula: C₁₃H₁₆O
Molar mass: 188.27 g/mol
Exact mass: 188.1201 Da
logP: 2.86Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Warning

H317 May cause an allergic skin reaction100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

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

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Names and synonyms

4 names

[[(2,2-Dimethyl-3-butyn-1-yl)oxy]methyl]benzene
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-Dimethylbut-3-yn-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 (S)-4-Benzyloxymethyl-2,2-dimethyl-1,3-dioxolane16495-03-740 % 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 Benzyl 2-bromoethyl ether1462-37-938 % similar

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

Same formula

2-Cyclohexylbenzaldehyde128323-04-6 2-Phenylcycloheptan-1-one14996-78-2 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 1-Eth-1-ynyl-4-(pentyloxy)benzene79887-16-4 2-Benzylcyclohexanone946-33-8

Elsewhere

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