chempirical

N-Heptyl isocyanate

C8H15NOCAS 4747-81-3141.21 g/mol

Open in Covalent MOL file
NO
Isocyanate

Properties

Molecular formula
C8H15NO
Molar mass
141.21 g/mol
Exact mass
141.1154 Da
logP
2.29Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
4747-81-3
SMILES
CCCCCCCN=C=O
InChIKey
RFXBSYPBSRSQDU-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NO/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3

Weigh it out

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

Work with N-Heptyl isocyanate

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

Similar compounds

Octadecyl isocyanate112-96-9100 % similar Undecyl isocyanate2411-58-7100 % similar Hexyl isocyanate2525-62-4100 % similar Octyl isocyanate3158-26-7100 % similar Dodecyl isocyanate4202-38-4100 % similar Pentyl isocyanate3954-13-095 % similar Butyl isocyanate111-36-482 % similar Hexamethylene diisocyanate822-06-071 % similar

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

Same formula

Tropine120-29-6 Pseudotropine135-97-7 1-Propyl-4-piperidone23133-37-1 5-Dimethylamino-2-methyl-3-pentyn-2-ol25400-83-3 N-Butyl-2-pyrrolidone3470-98-2 1-Isopropyl-4-piperidinone5355-68-0 4-(2-Methylpropyl)pyrrolidin-2-one61312-87-6 N-(1,1-Dimethylethyl)-2-methyl-2-propenamide6554-73-0

Elsewhere

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