CAS 2525-62-4 Hexyl isocyanate (HCID 75659)

Overview

Hexyl isocyanate is an isocyanate in which a single isocyanato substituent is located at C-1 of a hexane molecule; found to be immunogenic in guinea pigs. It has a role as an immunomodulator and an allergen.

Names & identifiers

Preferred name: Hexyl isocyanate
IUPAC: 1-isocyanatohexane
English name: Hexyl isocyanate
Molecular formula: C7H13NO
Molecular weight: 127.18

Names & synonyms

Hexyl isocyanate1-IsocyanatohexaneHexane, 1-isocyanato-1-Hexyl isocyanatehexylmonoisocyanaten-Hexyl isocyanatehexyl monoisocyanateCHEBI:59058K9T9YK3VJUEINECS 219-763-8DTXSID8062492RefChem:146345

Show more names

Hexyl isocyateIsocyanatohexane1-isocyanato-hexanisocyanated’hexyleHexylIsocyanate>1-isocyanato-Hexane

DTXCID8037251ANJPRQPHZGHVQB-UHFFFAOYSA-N2525-62-4MFCD00037047hexanisocyanateHMIIsocyanic acid n-hexyl esterHexylisocyanate

Database identifiers

CAS: 2525-62-4
PubChem CID: 75659
DTXSID: DTXSID8062492
ChEBI: CHEBI:59058
UNII: K9T9YK3VJU
EC Number: 219-763-8
Nikkaji: J62.495K

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 9
Formal charge: 0
Complexity: 95.1

Physicochemical properties

Boiling point: 162 · 162-164 °C (lit.)
Density: 0.873 g/mL · 0.873 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.421(lit.)
Flash point: 140 °F · 140 °F
form: Liquid
color: Colorless to slightly yellow
Specific Gravity: 0.878 · 0.878
Water Solubility: DECOMPOSES
BRN: 1751836 · 1751836
InChI: InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey: ANJPRQPHZGHVQB-UHFFFAOYSA-N
SMILES: C(N=C=O)CCCCC
CAS DataBase Reference: 2525 · 2525-62-4(CAS DataBase Reference)
FDA UNII: 9 T9YK3VJU · K9T9YK3VJU
EPA Substance Registry System: 1 · Hexane, 1-isocyanato- (2525-62-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07,GHS08
Signal word: Danger
Hazard statements: 226 · H226-H302+H312+H332-H317-H334
Precautionary statements: 210 · P210-P233-P240-P280-P301+P312-P303+P361+P353
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi
Risk Statements: 10 · 10-20/21/22-42-36/37/38
Safety Statements: 23 · 23-36/37-37/39-26
RIDADR: 3080 · UN 3080 6.1/PG 2
WGK Germany: 3 · 3
F: 10 · 10-19-21
TSCA: TSCA listed
HazardClass: 6.1 · 6.1(a)
PackingGroup: II
HS Code: 29291090 · 29291090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3Resp. Sens. 1Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

F: 10-19-21
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3080 6.1/PG 2
hs_code: 29291090
risk_code: 10-20/21/22-42-36/37/38
Signal word: Danger
Symbol(GHS): GHS02,GHS07,GHS08
hazard_code: Xn,Xi
safety_code: 23-36/37-37/39-26
hazard_class: 6.1(a)
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H226-H302+H312+H332-H317-H334
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3Resp. Sens. 1Skin Sens. 1
Precautionary statements: P210-P233-P240-P280-P301+P312-P303+P361+P353

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationHexane, 1-isocyanato-: ACTIVE

Applications · 2 items

UsesHexyl isocyanate may be employed for the synthesis of following:rigid-rod, helical isocyanate-based macromonomersrod-coil-rod triblock copolymers with 2-vinylpyridine, by living anionic polymerizationchiral poly(n-hexyl isocyanate) (PHIC) macromonomers, by living anionic polymerization

General DescriptionHexyl isocyanate has been investigated for its antigenicity in the guinea pig animal model of hapten-specific respiratory hypersensitivity. Polymerization of n-hexyl isocyanate using rare earth tris(2,6-di-tert-butyl-4-methylphenolate) [Ln(OAr)3] as initiator has been studied.

Upstream & downstream products

Upstream raw materials

Suppliers71 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

广州弗尔博生物科技有限公司19513720913 · [email protected]

Additional notes

DefinitionChEBI: An isocyanate in which a single isocyanato substituent is located at C-1 of a hexane molecule; found to be immunogenic in guinea pigs.