chempirical

Pentyl isocyanate

C6H11NOCAS 3954-13-0113.16 g/mol

Open in Covalent MOL file
NO
Isocyanate

Properties

Molecular formula
C6H11NO
Molar mass
113.16 g/mol
Exact mass
113.0841 Da
logP
1.51Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

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
3954-13-0
SMILES
CCCCCN=C=O
InChIKey
VRVUKQWNRPNACD-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO/c1-2-3-4-5-7-6-8/h2-5H2,1H3

Weigh it out

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

Names and synonyms

1 names
  • Pentane, 1-isocyanato-

Work with Pentyl 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 isocyanate112-96-995 % similar Undecyl isocyanate2411-58-795 % similar Hexyl isocyanate2525-62-495 % similar Octyl isocyanate3158-26-795 % similar Dodecyl isocyanate4202-38-495 % similar N-Heptyl isocyanate4747-81-395 % similar Butyl isocyanate111-36-486 % similar Tetramethylene diisocyanate4538-37-870 % similar

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

Same formula

Cyclohexanone oxime100-64-1 Caprolactam105-60-2 (1S,4R)-4-Amino-2-cyclopentene-1-methanol136522-35-5 1-Methyl-4-piperidone1445-73-4 2,2-Dimethylcyclopropanecarboxamide1759-55-3 2,4,4-Trimethyl-2-oxazoline1772-43-6 N-Isopropylacrylamide2210-25-5 2,4,5-Trimethyl-3-oxazoline22694-96-8

Elsewhere

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