Isobutylbenzene

C₁₀H₁₄CAS 538-93-2134.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₄
Molar mass: 134.22 g/mol
Exact mass: 134.1096 Da
Density: 0.854 g/mL (at 20 °C)
Melting point: −51.4 °C
Boiling point: 172.7 °C
logP: 2.89Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 2

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation36.2% of notifiers
H319 Causes serious eye irritation36.2% of notifiers
H335 May cause respiratory irritation35.7% of notifiers
H400 Very toxic to aquatic life57.8% of notifiers
H410 Very toxic to aquatic life with long lasting effects57.8% of notifiers

Aggregated from 185 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

538-93-2

SMILES

CC(C)Cc1ccccc1

InChIKey

KXUHSQYYJYAXGZ-UHFFFAOYSA-N

InChI

InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

Weigh it out

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

Names and synonyms

7 names

Benzene, (2-methylpropyl)-
Benzene, isobutyl-
(2-Methylpropyl)benzene
2-Methyl-1-phenylpropane
iso-Butylbenzene
NSC 24848
i-Butylbenzene

Work with Isobutylbenzene

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

Isopentylbenzene2049-94-761 % similar 1-Phenyl-2-propanol14898-87-456 % similar (S)-1-Phenyl-2-propanol1517-68-656 % similar (R)-1-Phenyl-2-propanol1572-95-856 % similar 1-Bromo-4-(2-methylpropyl)benzene2051-99-256 % similar 2-Bromo-1-phenylpropane2114-39-856 % similar Amphetamine300-62-956 % similar D-Amphetamine51-64-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

n-Butylbenzene104-51-8 1,4-Diethylbenzene105-05-5 1,2-Diethylbenzene135-01-3 sec-Butylbenzene135-98-8 1,3-Diethylbenzene141-93-5 1,9-Decadiyne1720-38-3 Prehnitene488-23-3 Isodurene527-53-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia