Dodecylbenzene

C₁₈H₃₀CAS 29986-57-0246.44 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₈H₃₀
Molar mass: 246.44 g/mol
Exact mass: 246.2348 Da
Density: 0.86 g/mL (at 20 °C)
Melting point: 3 °C
Flash point: 140.6 °C
Water solubility: < 1 g/L (25 °C)
logP: 6.15Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 11

Hazards

Warning

H315 Causes skin irritation17.7% of notifiers
H400 Very toxic to aquatic life17.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects17.7% of notifiers
H413 May cause long lasting harmful effects to aquatic life34.5% of notifiers

Aggregated from 113 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, P501

Identifiers

CAS number

29986-57-0

SMILES

CCCCCCCCCCCCC1=CC=CC=C1

InChIKey

KWKXNDCHNDYVRT-UHFFFAOYSA-N

InChI

InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3

Weigh it out

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

Work with Dodecylbenzene

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Dodecylbenzene123-01-3

Similar compounds

Decylbenzene104-72-3100 % similar Hexylbenzene1077-16-3100 % similar Heptylbenzene1078-71-3100 % similar n-Nonylbenzene1081-77-2100 % similar Tridecylbenzene123-02-4100 % similar Hexadecylbenzene1459-09-2100 % similar Tetradecylbenzene1459-10-5100 % similar Heptadecylbenzene14752-75-1100 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3,5-Tri-tert-butylbenzene1460-02-2 Tetrapropylenebenzene25265-78-5

Elsewhere

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