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Substance Name: N-Butyl isocyanate
RN: 111-36-4
UNII: XM89T89J3W
InChIKey: HNHVTXYLRVGMHD-UHFFFAOYSA-N

Molecular Formula

  • C5-H9-N-O

Molecular Weight

  • 99.1321
 
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Names and Synonyms

Name of Substance

  • Butyl isocyanate
  • n-Butyl isocyanate

Synonyms

  • 1-Isocyanatobutane
  • BIC
  • Butane, 1-isocyanato-
  • Butyl isocyanate
  • EC 203-862-8
  • EINECS 203-862-8
  • HSDB 5548
  • Isocyanic acid, butyl ester
  • UNII-XM89T89J3W

Systematic Names

  • Butane, 1-isocyanato-
  • Butyl isocyanate
  • Isocyanic acid, butyl ester

Superlist Names

  • Butane, 1-isocyanato-
  • n-Butyl isocyanate
  • n-Butyl isocyanate [UN2485] [Poison]
  • UN2485

Registry Numbers

CAS Registry Number

  • 111-36-4

FDA UNII

  • XM89T89J3W

System Generated Number

  • 0000111364

Structure Descriptors

InChI

1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3

InChIKey

HNHVTXYLRVGMHD-UHFFFAOYSA-N

Smiles

C(CCC)N=C=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 250mg/kg (250mg/kg) LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.
guinea pig LD50 skin > 1gm/kg (1000mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" National Technical Information Service. Vol. OTS0528347,
mouse LC50 inhalation 680mg/m3 (680mg/m3) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.
mouse LD50 intravenous 1mg/kg (1mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05701,
mouse LD50 oral 150mg/kg (150mg/kg) LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.
rabbit LDLo skin 6gm/kg (6000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: FOOD INTAKE (ANIMAL)
National Technical Information Service. Vol. OTS0528441,
rat LC50 inhalation 3gm/m3 (3000mg/m3) LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.
rat LD50 oral 600mg/kg (600mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -7.00E+01 deg C   EXP
Boiling Point 115 deg C   EXP
log P (octanol-water) 2.260 (none)   EST
Water Solubility 1380 mg/L 25 EST
Vapor Pressure 17.6 mm Hg 25 EXP
Henry's Law Constant 2.17E-03 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.88E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.