Pentane, 1-isocyanato-

HCID 206036CAS 3954-13-0

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Grundinformationen

Standard-SMILES: CCCCCN=C=O
InChIKey: VRVUKQWNRPNACD-UHFFFAOYSA-N
Summenformel: C6H11NO
Durchschnittliche Molmasse: 113,16 g/mol
Monoisotopische Masse: 113,08406397

Namen und Bezeichner

Bevorzugter Name: Pentane, 1-isocyanato-
IUPAC: 1-isocyanatopentane
Englischer Name: Pentyl isocyanate
Summenformel: C6H11NO
Molmasse: 113.16

Namen und Synonyme

3954-13-01-isocyanatopentanePentane, 1-isocyanato-n-Pentyl isocyanateDTXSID10192662RefChem:859892DTXCID50115153626-033-6Pentyl isocyanate1-Pentyl isocyanateMFCD001448461-isocyanato-pentane

Weitere Namen anzeigen

Pentyl isocyanate,98%PENTYL ISOCYANATE 98%1-Pentylisocyanate,97%

pentylisocyanateAmylisocyanatn-pentylisocyanaten-amyl isocyanatePentyl isocyanate, 98%SCHEMBL68026SCHEMBL332239SCHEMBL2800980

Datenbank-Bezeichner

CAS: 3954-13-0
PubChem CID: 206036
DTXSID: DTXSID10192662
EC Number: 626-033-6
Nikkaji: J1.517.140E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 8
Formalladung: 0
Komplexität: 84,5

Physikochemische Eigenschaften

Siedepunkt: 136 · 136-137 °C (lit.)
Dichte: 0.878 g/mL · 0.878 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.414(lit.)
Flammpunkt: 90 °F · 90 °F
storage temp.: Flammables area
Aggregatzustand: Liquid
Farbe: Clear colorless
BRN: 1746688 · 1746688
InChI: 1S/C6H11NO/c1-2-3-4-5-7-6-8/h2-5H2,1H3
InChIKey: VRVUKQWNRPNACD-UHFFFAOYSA-N
SMILES: CCCCCN=C=O
CAS Datenbank: 3954 · 3954-13-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

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

Sicherheitsdaten

wgk: 3
ridadr: UN 3080 6.1/PG 2
hs_code: 29291090
risk_code: 10-20/21/22-36/37/38-41
hazard_code: Xn
safety_code: 16-26-36/37/39-45
hazard_class: 6.1
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Dam. 1Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenPentyl Isocyanate is an isocyanate widely used in car paint formulations, a thermal degradation product of 1,6-hexamethylenediiso-cyanate-based (HDI) car paint. Also functions as a useful research chemical for proteomic research.