4-(1,1-Dimethylethyl)-1,2-dimethylbenzene

C12H18CAS 7397-06-0162.28 g/mol

Open in Covalent MOL file

Properties

Molecular formula
C12H18
Molar mass
162.28 g/mol
Exact mass
162.1409 Da
Density
0.8733 g/mL (at 20 °C)
Melting point
−25.6 °C
Boiling point
83–85 °C (at 3 Torr)
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 39 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
7397-06-0
SMILES
Cc1ccc(C(C)(C)C)cc1C
InChIKey
QRPPSTNABSMSCS-UHFFFAOYSA-N
InChI
InChI=1S/C12H18/c1-9-6-7-11(8-10(9)2)12(3,4)5/h6-8H,1-5H3

Weigh it out

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

Names and synonyms

8 names
  • Benzene, 4-(1,1-dimethylethyl)-1,2-dimethyl-
  • o-Xylene, 4-tert-butyl-
  • 4-tert-Butyl-1,2-dimethylbenzene
  • 4-tert-Butyl-o-xylene
  • 3,4-Dimethyl-1-tert-butylbenzene
  • 1-tert-Butyl-3,4-dimethylbenzene
  • 1,2-Dimethyl-4-tert-butylbenzene
  • 1,2-Dimethyl-4-(1,1-dimethylethyl)benzene

Work with 4-(1,1-Dimethylethyl)-1,2-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-tert-Butyl-2-methylphenol98-27-163 % similar 3,4-Dimethylbenzotrifluoride78164-31-558 % similar 2,6-Di-tert-butylnaphthalene3905-64-454 % similar 5-(tert-Butyl)-2-iodo-1,3-dimethylbenzene5122-20-354 % similar 1,1'-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[3,4-dimethylbenzene]65294-20-454 % similar 1,4-Di-tert-butylbenzene1012-72-252 % similar 4-(tert-Butyl)-2,6-dimethylaniline42014-60-852 % similar 1,3-Di-tert-butylbenzene1014-60-450 % 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

PubChem CAS Common Chemistry NIST WebBook