trans-1-Isocyanato-4-methylcyclohexane

C₈H₁₃NOCAS 32175-00-1139.20 g/mol

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Properties

Molecular formula: C₈H₁₃NO
Molar mass: 139.20 g/mol
Exact mass: 139.0997 Da
logP: 1.90Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1
Stereocentres: r, rin SMILES atom order

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

32175-00-1

SMILES

C[C@H]1CC[C@H](N=C=O)CC1

InChIKey

SWSXEZOUBBVKCO-ZKCHVHJHNA-N

InChI

InChI=1/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H3/t7-,8-

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Names and synonyms

3 names

Cyclohexane, 1-isocyanato-4-methyl-, trans-
Isocyanic acid, 4-methylcyclohexyl ester, trans-
trans-4-Methylcyclohexyl isocyanate

Work with trans-1-Isocyanato-4-methylcyclohexane

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

Cyclopentyl isocyanate4747-71-158 % similar Hydrogenated MDI5124-30-158 % similar Cyclohexyl isocyanate3173-53-356 % similar Isopropyl isocyanate1795-48-844 % similar 1,4-Dimethylcyclohexane589-90-243 % similar cis-1,4-Dimethylcyclohexane624-29-343 % similar trans-4-Methylcyclohexylamine2523-55-933 % similar Cyclopropyl isothiocyanate56601-42-433 % similar

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

Same formula

7-Cyanoheptanal13050-09-4 Vinylcaprolactam2235-00-9 Tropinone532-24-1 1-Cyclopropylpiperidin-4-one62813-01-8 3-Amino-5,5-dimethyl-2-cyclohexen-1-one873-95-0

Elsewhere

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