chempirical

Heptylbenzene

C13H20CAS 1078-71-3176.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula
C13H20
Molar mass
176.30 g/mol
Exact mass
176.1565 Da
Density
0.857 g/mL (at 20 °C)
Melting point
−48 °C
Boiling point
240 °C
logP
4.20Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
6

Identifiers

CAS number
1078-71-3
SMILES
CCCCCCCc1ccccc1
InChIKey
LBNXAWYDQUGHGX-UHFFFAOYSA-N
InChI
InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3

Weigh it out

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

Names and synonyms

7 names
  • Benzene, heptyl-
  • Heptane, 1-phenyl-
  • n-Heptylbenzene
  • Heptane, 1(or 7)-phenyl-
  • 1-Phenylheptane
  • 1-Heptylbenzene
  • NSC 97413

Work with Heptylbenzene

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

Decylbenzene104-72-3100 % similar Hexylbenzene1077-16-3100 % similar n-Nonylbenzene1081-77-2100 % similar Dodecylbenzene123-01-3100 % 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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook