CAS 4404-45-9 Hexyl isothiocyanate (HCID 78120)

Substructure search Find similar structures

Basic information

CAS: 4404-45-9
Standard SMILES: CCCCCCN=C=S
InChIKey: WXYAXKKXIGHXDS-UHFFFAOYSA-N
Molecular formula: C7H13NS
Average molar mass: 143.25 g/mol
Monoisotopic mass: 143.07687042

Names & identifiers

Preferred name: Hexyl isothiocyanate
IUPAC: 1-isothiocyanatohexane
English name: HEXYL ISOTHIOCYANATE
Molecular formula: C7H13NS
Molecular weight: 143.25

Names & synonyms

Hexyl isothiocyanate1-Isothiocyanatohexane1-Hexyl isothiocyanateHexane, 1-isothiocyanato-Isothiocyanic acid, hexyl esterCCRIS 7549UNII-2S7C3GA0Z52S7C3GA0Z51-Isothiocyanato-hexaneEINECS 224-549-2FEMA NO. 4422HEXYL ISOTHIOCYANATE, 1-

Show more names

Hexyl isothiocyanate 95%n-Hexyl mustard oilOxidane isothiocyanateHexyl isothiocyate, 98%

DTXSID50196023HEXYL ISOTHIOCYANATE [FHFI]RefChem:146348DTXCID60118514WXYAXKKXIGHXDS-UHFFFAOYSA-N4404-45-9Hexylisothiocyanaten-Hexyl isothiocyanate

Database identifiers

CAS: 4404-45-9
PubChem CID: 78120
DTXSID: DTXSID50196023
ChEMBL: CHEMBL298717
UNII: 2S7C3GA0Z5
EC Number: 224-549-2
Nikkaji: J117.065A

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 9
Formal charge: 0
Complexity: 95.1

Experimental & physicochemical properties

Density0.931-0.941 (20 °C)

Solubility · 3 items

very slightly

Very slightly soluble in water; freely soluble in ether

Soluble (in ethanol)

Boiling Point · 2 items

218.00 to 219.00 °C. @ 760.00 mm Hg

72-73 °C (8 mm Hg)

Refractive Index1.490-1.494

Physical DescriptionColourless to yellow liquid; sharp green irritating aroma

Physicochemical properties

Melting point: 83 °C · 83 °C
Boiling point: 136 · 136-138 °C/96 mmHg (lit.)
Density: 0.929 g/mL · 0.929 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.491(lit.)
FEMA: 4422 · 4422 | HEXYL ISOTHIOCYANATE
Flash point: 195 °F · 195 °F

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (89.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (89.1%)

Safety data

F: 10-21
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 2810
hs_code: 29309090
risk_code: 23/24/25-36/37/38-34-20/21/22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 23-26-36/37/39-45
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H301+H311+H331-H315-H319-H335

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

Use Classification · 2 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Applications · 3 items

OccurrenceReported found in horseradish and radish

UsesHexyl isothiocyanate may be used as a starting reagent in the synthesis of hexyl isocyanate.

General DescriptionHexyl isothiocyanate (n-hexyl isothiocyanate) is an isothiocyanate derivative. It has been identified as one of the components present in the oil extracted from the Cruciferae family. On heating the mixture of n-hexyl isothiocyanate and m-chlorophenyl isothiocyanate in the temperature range of 190-230°C, n-hexyl isocyanate is obtained.