chempirical

3-Methyloctane

C9H20CAS 2216-33-3128.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula
C9H20
Molar mass
128.26 g/mol
Exact mass
128.1565 Da
Density
0.714 g/mL (at 27 °C)
Melting point
−107.6 °C
Boiling point
144.2 °C
logP
3.61Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
5

Identifiers

CAS number
2216-33-3
SMILES
CCCCCC(C)CC
InChIKey
SEEOMASXHIJCDV-UHFFFAOYSA-N
InChI
InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3

Weigh it out

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

Names and synonyms

3 names
  • Octane, 3-methyl-
  • NSC 23689
  • (±)-3-Methyloctane

Work with 3-Methyloctane

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

3-Methylheptane589-81-185 % similar 3-Methylhexane589-34-467 % similar 2,6-Dimethyloctane2051-30-158 % similar 2-Methylheptane592-27-852 % similar 3-Octanol20296-29-150 % similar 3-Octanol589-98-050 % similar 2-Methyldecane6975-98-050 % similar 2-Methylundecane7045-71-850 % similar

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

Same formula

4,4-Dimethyl heptane1068-19-5 2,2,4,4-Tetramethylpentane1070-87-7 Nonane111-84-2 2,2,4-Trimethylhexane16747-26-5 (±)-2,4-Dimethylheptane2213-23-2 2-Methyloctane3221-61-2 2,2,5-Trimethylhexane3522-94-9 3,3-Dimethylheptane4032-86-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook