Hexyl isocyanate

C₇H₁₃NOCAS 2525-62-4127.19 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₃NO
Molar mass: 127.19 g/mol
Exact mass: 127.0997 Da
Boiling point: 162.5–164 °C
logP: 1.90Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed97.6% of notifiers
H312 Harmful in contact with skin97.6% of notifiers
H317 May cause an allergic skin reaction95.2% of notifiers
H332 Harmful if inhaled97.6% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P333+P317, P342+P316, P362+P364, P370+P378, P403, P403+P235, P501

Identifiers

CAS number

2525-62-4

SMILES

CCCCCCN=C=O

InChIKey

ANJPRQPHZGHVQB-UHFFFAOYSA-N

InChI

InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3

Weigh it out

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

Names and synonyms

5 names

Hexane, 1-isocyanato-
Isocyanic acid, hexyl ester
1-Isocyanatohexane
1-Hexyl isocyanate
n-Hexyl isocyanate

Work with Hexyl 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Octadecyl isocyanate112-96-9100 % similar Undecyl isocyanate2411-58-7100 % similar Octyl isocyanate3158-26-7100 % similar Dodecyl isocyanate4202-38-4100 % similar N-Heptyl isocyanate4747-81-3100 % 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

tert-Butylacrylamide107-58-4 Cyclohexanecarboxamide1122-56-1 N-Isopropylmethacrylamide13749-61-6 (+-)-3-Quinuclidinol1619-34-7 2-Oxa-7-azaspiro[3.5]nonane241820-91-7 1-Aza-2-methoxy-1-cycloheptene2525-16-8 (R)-3-Quinuclidinol25333-42-0 N-Methylcaprolactam2556-73-2

Elsewhere

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