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Substance Name: Allyl isothiocyanate [USAN:USP]
RN: 57-06-7
UNII: BN34FX42G3
InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N

Note

  • Used in the manufacture of flavors, war gases; medical use as a counterirritant.

Molecular Formula

  • C4-H5-N-S

Molecular Weight

  • 99.1565
 

Classification Codes

Classification Codes

  • Agricultural Chemical
  • Food Additives
  • Food Preservatives
  • Fungicide, Bactericide, Wood Preservative
  • Mutation Data
  • Reproductive Effect
  • Skin / Eye Irritant
  • Tumor Data

Superlist Classification Code

  • Overall Carcinogenic Evaluation: Group 3
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Names and Synonyms

Name of Substance

  • Allyl isothiocyanate
  • Allyl isothiocyanate [USAN:USP]

Synonyms

  • 1-Propene, 3-isothiocyanato-
  • 2-Propenyl isothiocyanate
  • 3-Isothiocyanato-1-propene
  • 4-04-00-01081 (Beilstein Handbook Reference)
  • AI3-15283
  • AITC
  • Allyl isosulfocyanate
  • Allyl isosulphocyanate
  • Allyl isothiocyanate
  • Allyl isothiocyanate (natural)
  • Allyl isothiocyanate, non-perfume grade
  • Allyl mustard oil
  • Allyl sevenolum
  • Allyl thioisocyanate
  • Allylisothiokyanat
  • Allylisothiokyanat [Czech]
  • Allylsenevol
  • Allylsenfoel
  • Allylsenfoel [German]
  • Allylsevenolum
  • Allyspol
  • Allyspol 75EC
  • Artificial mustard oil
  • Artificial oil of mustard
  • BRN 0773748
  • Carbospol
  • Caswell No. 027
  • CCRIS 20
  • EINECS 200-309-2
  • EPA Pesticide Chemical Code 004901
  • FEMA No. 2034
  • FEMA Number 2034
  • HSDB 617
  • Isothiocyanate d'allyle
  • Isothiocyanate d'allyle [French]
  • Isothiocyanic acid allyl ester
  • Isothiocyansaeureallylester
  • Mustard oil
  • Mustard oil (VAN)
  • Mustard oil, volatile
  • Mustard oil, volatile, synthetic
  • NCI-C50464
  • NSC 5572
  • Oil of mustard
  • Oil of mustard BPC 1949
  • Oil of mustard, artificial
  • Oleum sinapis
  • Oleum sinapis volatile
  • Redskin
  • Senf oel
  • Senf oel [German]
  • Senfoel
  • Synthetic mustard oil
  • UNII-BN34FX42G3
  • Volatile mustard oil
  • Volatile oil of mustard

Systematic Names

  • 1-Propene, 3-isothiocyanato-
  • 3-Isothiocyanato-1-propene
  • Allyl isothiocyanate
  • Isothiocyanic acid, allyl ester

Superlist Names

  • 1-Propene, 3-isothiocyanato-
  • Allyl isothiocyanate
  • Allyl isothiocyanate, stabilized
  • Allyl isothiocyanate, stabilized [UN1545] [Poison]
  • Mustard oil
  • Oil of mustard
  • UN1545

Registry Numbers

CAS Registry Number

  • 57-06-7

FDA UNII

  • BN34FX42G3

Other Registry Numbers

  • 1001911-93-8
  • 107231-30-1
  • 50888-64-7
  • 50978-48-8
  • 58391-87-0

System Generated Number

  • 0000057067

Structure Descriptors

InChI

1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

InChIKey

ZOJBYZNEUISWFT-UHFFFAOYSA-N

Smiles

C(N=C=S)C=C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 308mg/kg (308mg/kg)   Aerospace Medical Research Laboratory Report. Vol. TR-73-83, Pg. 1973,
mouse LD50 subcutaneous 80mg/kg (80mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 505, 1955.
mouse LDLo intraperitoneal 4mg/kg (4mg/kg)   Toxicology and Applied Pharmacology. Vol. 23, Pg. 288, 1972.
rabbit LD50 skin 88mg/kg (88mg/kg)   Toxicology and Applied Pharmacology. Vol. 42, Pg. 417, 1977.
rabbit LDLo intravenous 12mg/kg (12mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Biochemical Journal. Vol. 4, Pg. 107, 1909.
rat LD50 oral 112mg/kg (112mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

GASTROINTESTINAL: OTHER CHANGES
Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 219, Pg. 119, 1953.
rat LD50 subcutaneous 92mg/kg (92mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"

BEHAVIORAL: COMA
Food and Cosmetics Toxicology. Vol. 18, Pg. 159, 1980.
rat LDLo intraperitoneal 80mg/kg (80mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 870, 1966.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -8.00E+01 deg C   EXP
Boiling Point 152 deg C   EXP
log P (octanol-water) 2.150 (none)   EST
Water Solubility 2000 mg/L 20 EXP
Vapor Pressure 3.7 mm Hg 30 EXP
Henry's Law Constant 2.41E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.72E-11 cm3/molecule-sec 25 EST

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