CAS 3158-26-7 Octyl isocyanate (HCID 76616)

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Basic information

CAS: 3158-26-7
Standard SMILES: CCCCCCCCN=C=O
InChIKey: DYQFCTCUULUMTQ-UHFFFAOYSA-N
Molecular formula: C9H17NO
Average molar mass: 155.24 g/mol
Monoisotopic mass: 155.13101416

Names & identifiers

Preferred name: Octyl isocyanate
IUPAC: 1-isocyanatooctane
English name: Octyl isocyanate
Molecular formula: C9H17NO
Molecular weight: 155.24

Names & synonyms

Octyl isocyanate3158-26-7Octane, 1-isocyanato-n-OctylisocyanateDTXSID2062874RefChem:164060DTXCID0038388221-598-11-Isocyanatooctane1-Octyl isocyanateOctylisocyanaten-Octyl isocyanate

Show more names

Octyl isocyate1-isocyanato-octan8-IsocyanatooctaneOctyl isocyanate 97%Octyl isocyanate,99%

MFCD00013887Isocyanic acid, octyl esteroctanisocyanate1-isocyanato-octaneEINECS 221-598-11-Isocyanatooctane #Octyl isocyanate, 97%M7P2BW2GAJ

Database identifiers

CAS: 3158-26-7
PubChem CID: 76616
DTXSID: DTXSID2062874
UNII: M7P2BW2GAJ
EC Number: 221-598-1
Nikkaji: J100.189B

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 11
Formal charge: 0
Complexity: 117

Physicochemical properties

Boiling point: 200 · 200-204 °C(lit.)
Density: 0.88 g/mL · 0.88 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.432(lit.)
Flash point: 160 °F · 160 °F
form: Liquid
Specific Gravity: 0.88 · 0.88
color: Turbid milky to light yellow
Water Solubility: DECOMPOSES
Sensitive: Moisture Sensitive
InChI: 1S/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
InChIKey: DYQFCTCUULUMTQ-UHFFFAOYSA-N
SMILES: CCCCCCCCN=C=O
CAS DataBase Reference: 3158 · 3158-26-7(CAS DataBase Reference)
EPA Substance Registry System: 1 · Octane, 1-isocyanato- (3158-26-7)
UNSPSC Code: 12352100 · 12352100
NACRES

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 3
hs_code: 29291000
risk_code: 22-36/37/38-42-20/21/22
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 23-26-36-45-37/39
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: H302-H315-H317-H319-H334-H335

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationOctane, 1-isocyanato-: ACTIVE

Applications · 2 items

UsesOctyl isocyanate was used to suppress side reactions such as backbiting or chain transfer reaction during polymerization reactions. It was also used in the synthesis of:low molar mass organogelator containing 2-(2′-hydroxyphenyl)benzoxazole (HPB) unit with long alkyl chainN-octylureaN-cyclopropyl-N′-octylurea

General DescriptionOctyl isocyanate was reported to inactivate serine proteinase, chymotrypsin.