Butyl Isothiocyanate

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  • Identifiers

    CAS number
    592-82-5

    Molecular formula
    C5H9NS

    SMILES
    CCCCN=C=S

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

    Retention indicies (RI)

    • Carbowax: 1283.0

  • Odor profile

    Green 87.3%
    Pungent 87.04%
    Radish 80.93%
    Vegetable 54.42%
    Cabbage 41.18%
    Sulfurous 38.61%
    Alliaceous 33.81%
    Tomato 28.76%
    Sharp 28.35%
    Metallic 28.24%

    Scent© AI

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.28 (weak base)

    Molecular weight
    115.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 168.00 °C. @ 760.00 mm Hg

    Flash point est.
    62.05 ˚C

    Solubility expt.

    • Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Butyl isothiocyanate
    • 592-82-5
    • 1-Isothiocyanatobutane
    • n-Butyl isothiocyanate
    • Butane, 1-isothiocyanato-
    • 1-butyl isothiocyanate
    • ISOTHIOCYANIC ACID, BUTYL ESTER
    • 1-isothiocyanato-butane
    • NSC 194808
    • EINECS 209-770-4
    • Isothiocyanic acid n-butyl ester
    • UNII-4Y31800S6C
    • CHEBI:50534
    • AI3-18424
    • n-Butyl isothio cyanate
    • MFCD00004824
    • Butyl isothiocyanate, 8CI
    • 4Y31800S6C
    • NSC-194808
    • DTXSID7060467
    • FEMA NO. 4082
    • BUTYL ISOTHIOCYANATE [FHFI]
    • Butylisothiocyanate
    • BUTYL ISOTHIOCYANATE [USP-RS]
    • BUTYL ISOTHIOCYANATE (USP-RS)
    • Butylsenfoel
    • BuNCS
    • n-butylisothiocyanate
    • n-butyl-isothiocyanate
    • Butyl isothiocyanic acid
    • 1-Isothiocyanatobutane #
    • N-Butyl isothiocyanic acid
    • Isothiocyanate, butyl ester
    • Butyl isothiocyanate, 99%
    • Isothiocyanate N-butyl ester
    • SCHEMBL152568
    • Isothiocyanic Acid Butyl Ester
    • CHEMBL1814588
    • DTXCID6042575
    • NSC194808
    • AKOS000118861
    • Butyl isothiocyanate, analytical standard
    • DB-022994
    • I0249
    • NS00022461
    • EN300-19446
    • D91107
    • A832240
    • Q27122105
    • F1915-0013
    • Z104473876
    • Butyl isothiocyanate, United States Pharmacopeia (USP) Reference Standard
    • 209-770-4

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 147.17
    methanol 116.82
    isopropanol 116.14
    water 0.06
    ethyl acetate 213.25
    n-propanol 116.57
    acetone 580.52
    n-butanol 123.62
    acetonitrile 272.19
    DMF 522.28
    toluene 258.39
    isobutanol 88.91
    1,4-dioxane 447.97
    methyl acetate 241.27
    THF 775.33
    2-butanone 328.86
    n-pentanol 105.36
    sec-butanol 108.8
    n-hexane 52.38
    ethylene glycol 27.55
    NMP 480.96
    cyclohexane 182.52
    DMSO 904.88
    n-butyl acetate 311.29
    n-octanol 91.63
    chloroform 1269.94
    n-propyl acetate 203.99
    acetic acid 328.98
    dichloromethane 1102.12
    cyclohexanone 578.76
    propylene glycol 48.3
    isopropyl acetate 128.64
    DMAc 330.56
    2-ethoxyethanol 145.05
    isopentanol 105.65
    n-heptane 60.19
    ethyl formate 176.39
    1,2-dichloroethane 662.93
    n-hexanol 137.08
    2-methoxyethanol 205.51
    isobutyl acetate 120.54
    tetrachloromethane 191.39
    n-pentyl acetate 157.0
    transcutol 763.28
    n-heptanol 68.23
    ethylbenzene 123.54
    MIBK 126.34
    2-propoxyethanol 180.13
    tert-butanol 165.73
    MTBE 167.99
    2-butoxyethanol 120.6
    propionic acid 140.94
    o-xylene 128.0
    formic acid 46.93
    diethyl ether 180.41
    m-xylene 125.69
    p-xylene 178.93
    chlorobenzene 439.87
    dimethyl carbonate 76.91
    n-octane 23.39
    formamide 90.83
    cyclopentanone 659.72
    2-pentanone 243.68
    anisole 229.5
    cyclopentyl methyl ether 268.24
    gamma-butyrolactone 507.63
    1-methoxy-2-propanol 148.27
    pyridine 771.86
    3-pentanone 180.65
    furfural 633.37
    n-dodecane 17.75
    diethylene glycol 127.74
    diisopropyl ether 57.05
    tert-amyl alcohol 123.92
    acetylacetone 329.8
    n-hexadecane 21.09
    acetophenone 246.33
    methyl propionate 149.53
    isopentyl acetate 227.36
    trichloroethylene 1488.8
    n-nonanol 83.03
    cyclohexanol 179.01
    benzyl alcohol 169.14
    2-ethylhexanol 114.56
    isooctanol 56.32
    dipropyl ether 167.92
    1,2-dichlorobenzene 357.91
    ethyl lactate 75.23
    propylene carbonate 286.05
    n-methylformamide 171.73
    2-pentanol 90.07
    n-pentane 43.12
    1-propoxy-2-propanol 174.51
    1-methoxy-2-propyl acetate 200.34
    2-(2-methoxypropoxy) propanol 176.09
    mesitylene 82.8
    ε-caprolactone 340.18
    p-cymene 91.03
    epichlorohydrin 623.22
    1,1,1-trichloroethane 691.13
    2-aminoethanol 55.04
    morpholine-4-carbaldehyde 405.46
    sulfolane 682.53
    2,2,4-trimethylpentane 20.08
    2-methyltetrahydrofuran 469.94
    n-hexyl acetate 214.28
    isooctane 15.65
    2-(2-butoxyethoxy)ethanol 226.45
    sec-butyl acetate 117.2
    tert-butyl acetate 151.47
    decalin 47.9
    glycerin 66.12
    diglyme 473.92
    acrylic acid 157.35
    isopropyl myristate 94.64
    n-butyric acid 210.7
    acetyl acetate 196.6
    di(2-ethylhexyl) phthalate 96.39
    ethyl propionate 133.76
    nitromethane 519.9
    1,2-diethoxyethane 298.53
    benzonitrile 332.82
    trioctyl phosphate 65.0
    1-bromopropane 350.74
    gamma-valerolactone 568.79
    n-decanol 64.44
    triethyl phosphate 94.24
    4-methyl-2-pentanol 53.85
    propionitrile 184.9
    vinylene carbonate 285.17
    1,1,2-trichlorotrifluoroethane 454.72
    DMS 169.79
    cumene 73.22
    2-octanol 56.58
    2-hexanone 235.95
    octyl acetate 116.8
    limonene 149.11
    1,2-dimethoxyethane 365.22
    ethyl orthosilicate 88.08
    tributyl phosphate 90.3
    diacetone alcohol 164.99
    N,N-dimethylaniline 150.6
    acrylonitrile 259.45
    aniline 237.04
    1,3-propanediol 88.33
    bromobenzene 558.52
    dibromomethane 788.24
    1,1,2,2-tetrachloroethane 1049.58
    2-methyl-cyclohexyl acetate 171.62
    tetrabutyl urea 129.0
    diisobutyl methanol 76.27
    2-phenylethanol 174.59
    styrene 205.11
    dioctyl adipate 159.99
    dimethyl sulfate 157.0
    ethyl butyrate 197.41
    methyl lactate 77.54
    butyl lactate 125.05
    diethyl carbonate 136.04
    propanediol butyl ether 144.12
    triethyl orthoformate 141.12
    p-tert-butyltoluene 86.32
    methyl 4-tert-butylbenzoate 151.59
    morpholine 464.41
    tert-butylamine 116.37
    n-dodecanol 53.01
    dimethoxymethane 207.21
    ethylene carbonate 203.53
    cyrene 155.99
    2-ethoxyethyl acetate 201.74
    2-ethylhexyl acetate 192.8
    1,2,4-trichlorobenzene 433.93
    4-methylpyridine 592.31
    dibutyl ether 190.48
    2,6-dimethyl-4-heptanol 76.27
    DEF 228.28
    dimethyl isosorbide 302.98
    tetrachloroethylene 629.35
    eugenol 173.64
    triacetin 219.47
    span 80 187.38
    1,4-butanediol 45.21
    1,1-dichloroethane 624.84
    2-methyl-1-pentanol 93.23
    methyl formate 160.17
    2-methyl-1-butanol 94.56
    n-decane 29.51
    butyronitrile 209.74
    3,7-dimethyl-1-octanol 96.47
    1-chlorooctane 109.83
    1-chlorotetradecane 46.91
    n-nonane 30.57
    undecane 21.97
    tert-butylcyclohexane 33.21
    cyclooctane 47.25
    cyclopentanol 190.09
    tetrahydropyran 543.98
    tert-amyl methyl ether 116.79
    2,5,8-trioxanonane 335.95
    1-hexene 150.33
    2-isopropoxyethanol 104.44
    2,2,2-trifluoroethanol 78.95
    methyl butyrate 209.82

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Botanical

Name CAS Botanical Proportion
Mustard, flowers 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 6.5%
Mustard, leaves & stems 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 4.4%
Mustard, root 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.9%
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 0.3%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.11%