1-(1,1-Dimethylethyl)-3,5-dimethylbenzene

C12H18CAS 98-19-1162.28 g/mol

Open in Covalent MOL file

Properties

Molecular formula
C12H18
Molar mass
162.28 g/mol
Exact mass
162.1409 Da
Density
0.87 g/mL
Melting point
−18 °C
Boiling point
207 °C
logP
3.60Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
98-19-1
SMILES
Cc1cc(C)cc(C(C)(C)C)c1
InChIKey
FZSPYHREEHYLCB-UHFFFAOYSA-N
InChI
InChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3

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Names and synonyms

11 names
  • Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-
  • m-Xylene, 5-tert-butyl-
  • 5-tert-Butyl-m-xylene
  • 5-tert-Butyl-1,3-dimethylbenzene
  • 1,3-Dimethyl-5-tert-butylbenzene
  • 3,5-Dimethyl-tert-butylbenzene
  • 1-tert-Butyl-3,5-dimethylbenzene
  • 5-(1,1-Dimethylethyl)-1,3-dimethylbenzene
  • 1,3-Dimethyl-5-(1,1-dimethylethyl)benzene
  • NSC 11016
  • (tert-Butyl)-3,5-dimethylbenzene

Work with 1-(1,1-Dimethylethyl)-3,5-dimethylbenzene

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,5-Di-tert-butyltoluene15181-11-089 % similar 1,3,5-Tri-tert-butylbenzene1460-02-261 % similar 4-tert-Butyltoluene98-51-155 % similar Mesitylene108-67-853 % similar 2,6-Di-tert-butyl-4-methylpyridine38222-83-250 % similar Anastrozole 5-methyl analog120511-72-048 % similar 5-(tert-Butyl)-2-iodo-1,3-dimethylbenzene5122-20-348 % similar Butylated hydroxytoluene128-37-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Diisopropylbenzene100-18-5 1,3,5-Triethylbenzene102-25-0 Hexylbenzene1077-16-3 1-tert-Butyl-3-ethylbenzene14411-56-4 Bis(1-methylethyl)benzene25321-09-9 1,2,4-Trivinylcyclohexane2855-27-8 1,5,9-Cyclododecatriene4904-61-4 3,9-Dodecadiyne61827-89-2

Elsewhere

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