Allyl Isothiocyanate

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  • Identifiers

    CAS number
    57-06-7

    Molecular formula
    C4H5NS

    SMILES
    C=CCN=C=S

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 890.0
    • Carbowax: 1352.0

  • Odor profile

    Pungent 90.13%
    Radish 78.84%
    Sulfurous 56.16%
    Garlic 53.55%
    Alliaceous 49.67%
    Onion 41.35%
    Green 37.05%
    Cabbage 37.01%
    Vegetable 30.85%
    Metallic 25.06%

    Scent© AI

    Odor threshold>

    • Odor Threshold Low: 0.008 [mmHg]. Odor Threshold High: 0.42 [mmHg]. [ICSC] Odor thresholds from AIHA
    • 8X10-3 PPM

  • Properties

    XLogP3-AA
    2.4

    Molecular weight
    99.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -112 °F (NTP, 1992)
    • -80 °C
    • -102.5 °C

    Boiling point

    • 304 °F at 760 mmHg (NTP, 1992)
    • 152 °C
    • 150.00 to 152.00 °C. @ 760.00 mm Hg
    • 148-154 °C

    Flash point est.
    35.63 ˚C

    Flash point expt.

    • 115 °F (NTP, 1992)
    • [ChemIDplus] 46 °C
    • 115 °F (46 °C) (Closed Cup)
    • 46 °C c.c.

    Solubility expt.

    • less than 0.1 mg/mL at 66 °F (NTP, 1992)
    • In water, 2,000 mg/L at 20 °C
    • Very soluble in benzene, ethyl ether, ethanol
    • Miscible with alcohol and most organic solvents. One mL dissolves 8 mL 70% alcohol
    • SOLUBILITY IN ALCOHOL: 1:8 IN 80% ETHANOL; COMPLETELY MISCIBLE WITH ETHER, CHLOROFORM, AND BENZENE
    • Soluble in alcohol, ether, carbon disulfide
    • 2 mg/mL at 20 °C
    • Solubility in water: poor
    • Slightly soluble in water; Soluble in ether
    • Soluble (in ethanol)

  • Synonyms

    • ALLYL ISOTHIOCYANATE
    • 57-06-7
    • 3-isothiocyanatoprop-1-ene
    • AITC
    • Redskin
    • Allylsenevol
    • Allylsenfoel
    • Oleum sinapis
    • ALLYLISOTHIOCYANATE
    • Allylsevenolum
    • Senfoel
    • Allyl isosulfocyanate
    • Allyspol
    • Carbospol
    • 1-Propene, 3-isothiocyanato-
    • 3-Isothiocyanato-1-propene
    • Senf oel
    • 2-Propenyl isothiocyanate
    • Oleum sinapis volatile
    • Isothiocyanate d'allyle
    • Allyl sevenolum
    • Allyspol 75EC
    • Allyl thioisocyanate
    • Isothiocyanic acid allyl ester
    • Allyl isosulphocyanate
    • FEMA No. 2034
    • Isothiocyansaeureallylester
    • Senf oel [German]
    • Allylsenfoel [German]
    • Caswell No. 027
    • NCI-C50464
    • Isothiocyanic acid, allyl ester
    • Allylisothiokyanat [Czech]
    • Allyl isothiocyanate [USAN]
    • Allyl isothiocyanate (natural)
    • Allyl isothiocyanate, stabilized
    • Isothiocyanate d'allyle [French]
    • NSC 5572
    • NSC-5572
    • Propene, 3-isothiocyanato-
    • UN1545
    • 3-iso-Thiocyanatoprop-1-ene
    • Allyl isothiocyanate, non-perfume grade
    • BN34FX42G3
    • DTXSID3020047
    • CHEBI:73224
    • Allyl isothiocyanate (USP)
    • DTXCID8047
    • CHEMBL233248
    • Fats and Glyceridicoils, mustard
    • ALLYL ISOTHIOCYANATE [MI]
    • NSC5572
    • ALLYL ISOTHIOCYANATE [FCC]
    • ALLYL ISOTHIOCYANATE [FHFI]
    • ALLYL ISOTHIOCYANATE [HSDB]
    • ALLYL ISOTHIOCYANATE [IARC]
    • ALLYL ISOTHIOCYANATE [MART.]
    • ALLYL ISOTHIOCYANATE [WHO-DD]
    • ISOTHIOCYANIC ACID,ALLYL ESTER
    • NCGC00091743-01
    • ALLYL ISOTHIOCYANATE [USP MONOGRAPH]
    • SENF OEL (GERMAN)
    • ALLYLSENFOEL (GERMAN)
    • ALLYL ISOTHIOCYANATE (IARC)
    • FEMA Number 2034
    • ALLYL ISOTHIOCYANATE (MART.)
    • Allylisothiokyanat
    • allyl isorhodanide
    • CAS-57-06-7
    • CCRIS 20
    • ISOTHIOCYANATE D'ALLYLE (FRENCH)
    • ALLYL ISOTHIOCYANATE, (STABILIZED)
    • ALLYL ISOTHIOCYANATE, [STABILIZED]
    • allyl thiocarbonimide
    • ALLYL ISOTHIOCYANATE (USP MONOGRAPH)
    • FEMA No. 2760
    • HSDB 617
    • Mustard, brown (Brassica spp.)
    • 3-isothiocyanatopropene
    • Mustard, yellow (Brassica spp.)
    • EINECS 200-309-2
    • EINECS 232-358-0
    • MFCD00004822
    • EPA Pesticide Chemical Code 004901
    • BRN 0773748
    • UNII-BN34FX42G3
    • Allyl senevolum
    • AI3-15283
    • Allyl isothiocyanate [USAN:USP]
    • mustard seed oleoresin
    • 3Isothiocyanato1propene
    • 2Propenyl isothiocyanate
    • Allyl isothiocyanic acid
    • 3-isothiocyanato-propene
    • TYY1MA9BSY
    • 1Propene, 3isothiocyanato
    • MUSTARD OIL [FCC]
    • Allyl isothiocyanate, 97%
    • WLN: SCN2U1
    • MUSTARD OIL [VANDF]
    • 3-isothiocyanato-prop-1-ene
    • Potassium allyl isothiocyanate
    • GTPL2420
    • DTXSID3044176
    • GLXC-20576
    • HMS3264D06
    • Pharmakon1600-01506103
    • Tox21_111165
    • Tox21_202249
    • Tox21_302890
    • Allyl isothiocyanate, >=95%, FCC
    • BDBM50203072
    • MSK010007
    • NSC760137
    • STL194262
    • Allyl isothiocyanate non-perfume grade
    • Allyl isothiocyanate, nonperfume grade
    • AKOS000119301
    • CCG-213613
    • NSC-760137
    • USEPA/OPP Pesticide Code: 004901
    • NCGC00091743-02
    • NCGC00256536-01
    • NCGC00259798-01
    • BP-12926
    • Allyl isothiocyanate, purum, >=98% (GC)
    • DB-022435
    • Potassium, (1-isothiocyanato-2-propenyl)-

  • Applications

    Allyl isothiocyanate (AITC), the intensely pungent constituent of horseradish, mustard and other Brassica plants, is widely employed as the sharp flavor agent in mustard, wasabi and pickled products; as a natural preservative thanks to its strong antibacterial, antifungal and insect-repelling properties for foods and stored grains; as a bio-pesticide and fumigant for sustainable agriculture and storage sanitation; it is under biomedical investigation for antioxidant, anti-inflammatory and anticancer potential; in industrial chemistry AITC functions as an intermediate for polymer synthesis, pharmaceuticals, dyes and plastics; it is also utilized in odor sensors and ecological studies that emulate the chemical defense strategies of cruciferous plants.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.14
    methanol 18.91
    isopropanol 19.07
    water 0.05
    ethyl acetate 57.02
    n-propanol 20.19
    acetone 152.15
    n-butanol 22.11
    acetonitrile 62.74
    DMF 178.35
    toluene 50.36
    isobutanol 18.83
    1,4-dioxane 92.53
    methyl acetate 75.38
    THF 171.71
    2-butanone 108.1
    n-pentanol 26.35
    sec-butanol 22.57
    n-hexane 9.3
    ethylene glycol 9.07
    NMP 191.14
    cyclohexane 15.19
    DMSO 246.17
    n-butyl acetate 88.1
    n-octanol 29.46
    chloroform 140.84
    n-propyl acetate 59.86
    acetic acid 51.9
    dichloromethane 156.99
    cyclohexanone 136.67
    propylene glycol 11.85
    isopropyl acetate 39.24
    DMAc 181.99
    2-ethoxyethanol 49.41
    isopentanol 25.77
    n-heptane 14.34
    ethyl formate 44.8
    1,2-dichloroethane 109.46
    n-hexanol 35.73
    2-methoxyethanol 55.58
    isobutyl acetate 43.5
    tetrachloromethane 20.53
    n-pentyl acetate 50.67
    transcutol 207.12
    n-heptanol 21.34
    ethylbenzene 33.97
    MIBK 54.16
    2-propoxyethanol 61.49
    tert-butanol 31.51
    MTBE 54.75
    2-butoxyethanol 42.05
    propionic acid 29.95
    o-xylene 40.46
    formic acid 9.79
    diethyl ether 42.3
    m-xylene 37.94
    p-xylene 49.74
    chlorobenzene 76.5
    dimethyl carbonate 30.01
    n-octane 7.06
    formamide 18.41
    cyclopentanone 192.36
    2-pentanone 77.53
    anisole 72.78
    cyclopentyl methyl ether 69.85
    gamma-butyrolactone 148.63
    1-methoxy-2-propanol 44.1
    pyridine 124.42
    3-pentanone 65.82
    furfural 168.42
    n-dodecane 6.96
    diethylene glycol 45.24
    diisopropyl ether 21.27
    tert-amyl alcohol 33.18
    acetylacetone 107.98
    n-hexadecane 8.02
    acetophenone 84.39
    methyl propionate 52.02
    isopentyl acetate 78.22
    trichloroethylene 238.17
    n-nonanol 28.1
    cyclohexanol 32.54
    benzyl alcohol 50.17
    2-ethylhexanol 37.74
    isooctanol 20.63
    dipropyl ether 49.19
    1,2-dichlorobenzene 74.1
    ethyl lactate 29.14
    propylene carbonate 80.52
    n-methylformamide 46.84
    2-pentanol 20.1
    n-pentane 7.8
    1-propoxy-2-propanol 57.91
    1-methoxy-2-propyl acetate 72.99
    2-(2-methoxypropoxy) propanol 69.62
    mesitylene 27.25
    ε-caprolactone 93.59
    p-cymene 35.29
    epichlorohydrin 158.72
    1,1,1-trichloroethane 104.42
    2-aminoethanol 13.72
    morpholine-4-carbaldehyde 155.3
    sulfolane 214.12
    2,2,4-trimethylpentane 7.5
    2-methyltetrahydrofuran 112.39
    n-hexyl acetate 71.54
    isooctane 5.82
    2-(2-butoxyethoxy)ethanol 80.89
    sec-butyl acetate 41.16
    tert-butyl acetate 53.79
    decalin 12.35
    glycerin 19.32
    diglyme 157.1
    acrylic acid 34.86
    isopropyl myristate 36.9
    n-butyric acid 40.46
    acetyl acetate 49.28
    di(2-ethylhexyl) phthalate 36.41
    ethyl propionate 45.63
    nitromethane 120.31
    1,2-diethoxyethane 87.41
    benzonitrile 84.11
    trioctyl phosphate 24.25
    1-bromopropane 62.98
    gamma-valerolactone 170.53
    n-decanol 24.0
    triethyl phosphate 36.05
    4-methyl-2-pentanol 17.59
    propionitrile 42.45
    vinylene carbonate 71.36
    1,1,2-trichlorotrifluoroethane 106.26
    DMS 65.04
    cumene 26.42
    2-octanol 19.08
    2-hexanone 81.88
    octyl acetate 43.97
    limonene 51.45
    1,2-dimethoxyethane 126.53
    ethyl orthosilicate 34.73
    tributyl phosphate 32.33
    diacetone alcohol 60.57
    N,N-dimethylaniline 57.57
    acrylonitrile 60.72
    aniline 47.94
    1,3-propanediol 19.09
    bromobenzene 89.57
    dibromomethane 107.78
    1,1,2,2-tetrachloroethane 158.21
    2-methyl-cyclohexyl acetate 61.26
    tetrabutyl urea 49.27
    diisobutyl methanol 28.59
    2-phenylethanol 57.26
    styrene 45.84
    dioctyl adipate 54.18
    dimethyl sulfate 71.18
    ethyl butyrate 62.97
    methyl lactate 29.76
    butyl lactate 40.9
    diethyl carbonate 43.64
    propanediol butyl ether 48.16
    triethyl orthoformate 47.59
    p-tert-butyltoluene 33.65
    methyl 4-tert-butylbenzoate 59.51
    morpholine 91.85
    tert-butylamine 21.58
    n-dodecanol 21.18
    dimethoxymethane 72.58
    ethylene carbonate 51.12
    cyrene 68.74
    2-ethoxyethyl acetate 71.23
    2-ethylhexyl acetate 67.88
    1,2,4-trichlorobenzene 98.36
    4-methylpyridine 116.97
    dibutyl ether 52.05
    2,6-dimethyl-4-heptanol 28.59
    DEF 83.98
    dimethyl isosorbide 119.44
    tetrachloroethylene 87.22
    eugenol 63.48
    triacetin 74.2
    span 80 58.26
    1,4-butanediol 14.56
    1,1-dichloroethane 90.48
    2-methyl-1-pentanol 30.73
    methyl formate 50.82
    2-methyl-1-butanol 24.2
    n-decane 9.81
    butyronitrile 46.87
    3,7-dimethyl-1-octanol 37.09
    1-chlorooctane 33.8
    1-chlorotetradecane 18.12
    n-nonane 9.61
    undecane 8.02
    tert-butylcyclohexane 11.04
    cyclooctane 7.33
    cyclopentanol 38.26
    tetrahydropyran 82.67
    tert-amyl methyl ether 48.78
    2,5,8-trioxanonane 118.05
    1-hexene 28.54
    2-isopropoxyethanol 43.08
    2,2,2-trifluoroethanol 18.31
    methyl butyrate 68.3

    Scent© AI

1 4

IFRA standard 51

Recommendation
Prohibition
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0 %
Category 2
Products applied to the axillae
 0 % Category 7B
Leave-on products applied to the hair with some hand contact
 0 %
Category 3
Products applied to the face/body using fingertips
 0 % Category 8
Products with significant anogenital exposure
 0 %
Category 4
Products related to fine fragrance
 0 % Category 9
Products with body and hand exposure, primarily rinse off
 0 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0 % Category 10A
Household care products with mostly hand contact
 0 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0 %
Category 5D
Baby Creams, baby Oils and baby talc
 0 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0 %
Category 6
Products with oral and lip exposure
 0 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 0 %

Prohibition
Allyl isothiocyanate should not be used as a fragrance ingredient.
Allyl isothiocyanate as such should not be used as a fragrance ingredient.
The natural extracts containing Allyl isothiocyanate should not be used as substitutes for this substance.

Botanical

Name CAS Botanical Proportion
Horseradish Armoracia lapathifolia Gilib., fam. Brassicaceae (Cruciferae) 50.0%
Mustard, flowers 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.8%
Mustard, leaves & stems 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 8.0%
Mustard, root 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 1.2%
Mustard seed (China) 1 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 23.19%
Mustard seed (China) 2 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 92.28%
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 5.4%
Rocket leaf 2 headspace Eruca sativa L., fam. Brassicaceae 0.3%