Pentamethylbenzene

C₁₁H₁₆CAS 700-12-9148.25 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₆
Molar mass: 148.25 g/mol
Exact mass: 148.1252 Da
Density: 0.921 g/mL (at 20 °C)
Melting point: 54.5 °C
Boiling point: 232 °C
logP: 3.23Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H228 Flammable solid94.1% of notifiers
H315 Causes skin irritation92.2% of notifiers
H319 Causes serious eye irritation92.2% of notifiers
H335 May cause respiratory irritation90.2% of notifiers

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P501

Identifiers

CAS number

700-12-9

SMILES

Cc1cc(C)c(C)c(C)c1C

InChIKey

BEZDDPMMPIDMGJ-UHFFFAOYSA-N

InChI

InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3

Weigh it out

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

Names and synonyms

5 names

Benzene, 1,2,3,4,5-pentamethyl-
Benzene, pentamethyl-
1,2,3,4,5-Pentamethylbenzene
NSC 1889
WJB

Work with Pentamethylbenzene

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

1-Iodo-2,3,4,5-tetramethylbenzene54509-71-663 % similar 3-Iodo-1,2,4,5-tetramethylbenzene2100-25-661 % similar 3-Bromo-1,2,4,5-tetramethylbenzene1646-53-358 % similar Durene95-93-257 % similar Prehnitene488-23-356 % similar Isodurene527-53-756 % similar 2,3,5,6-Tetramethylphenylboronic acid197223-36-250 % similar 2,4,6-Trimethyl-1,3-phenylenediamine3102-70-350 % similar

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

Same formula

Neopentylbenzene1007-26-7 (1-Ethylpropyl)benzene1196-58-3 Isopentylbenzene2049-94-7 tert-Amylbenzene2049-95-8 Pentylbenzene538-68-1 4-tert-Butyltoluene98-51-1

Elsewhere

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