4-Hydroxybenzyl isothiocyanate

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  • Identifiers

    CAS number
    2086-86-4

    Molecular formula
    C8H7NOS

    SMILES
    C1=CC(=CC=C1CN=C=S)O

    Safety labels

  • Odor profile

    Fragrance
    Pungent 62.42%
    Radish 49.67%
    Sulfurous 42.54%
    Spicy 41.8%
    Vegetable 32.53%
    Burnt 29.62%
    Medicinal 28.58%
    Green 27.97%
    Roasted 27.33%
    Garlic 26.82%

     

    Flavor
    Bitter 51.69%
    Horseradish 30.37%
    Mild 29.84%
    Nutty 29.42%
    Oily 23.94%
    Nitrile 22.6%
    Phenolic 22.58%
    Gooseberry 22.49%
    Sulfur 22.36%
    Chocolate 22.05%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    10.79 (weak base)

    Molecular weight
    165.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    336°C

    Melting point expt.

    • 42 °C

    Flash point

    • 136.01 ˚C est.

  • Synonyms

    • 4-Hydroxybenzyl isothiocyanate
    • 2086-86-4
    • 4-(isothiocyanatomethyl)phenol
    • p-hydroxybenzyl isothiocyanate
    • Phenol, 4-(isothiocyanatomethyl)-
    • para-Hydroxybenzyl isothiocyanate
    • DTXSID20174974
    • 318HJ2034L
    • RefChem:99286
    • DTXCID4097465
    • 4-Isothiocyanatomethyl-phenol
    • CHEMBL3593946
    • Phenol,4-(isothiocyanatomethyl)-
    • 4-Isothiocyanatomethyl-phenol; p-Hydroxybenzyl Ester Isothiocyanic Acid; 4-(Isothiocyanatomethyl)phenol; p-Hydroxybenzyl Isocyanate; p-Hydroxybenzyl Isothiocyanate;
    • SCHEMBL41756
    • 4-(Isothiocyanatomethyl)-Phenol
    • UNII-318HJ2034L
    • CHEBI:178135
    • 4-(Isothiocyanatomethyl)phenol, 9CI
    • BDBM50104730
    • AKOS006278917
    • FH24313
    • HYDROXYBENZYL ISOTHIOCYANATE, P-
    • PD121712
    • DB-295372
    • 2086-86-4

  • Applications

    4-Hydroxybenzyl isothiocyanate (CAS 2086-86-4) is primarily used as an intermediate in fragrance and flavor chemistry, serving as a building block for synthesizing aroma compounds and related derivatives for applications in perfumery and flavor chemistry. It may also be utilized in cosmetics and personal care as an odorant precursor or fragrance intermediate, subject to regulatory limits. The isothiocyanate group enables reaction with amines to form thioureas and other functional linkages, making it useful for surface modification and functionalization in polymers, coatings, and inks. In pharmaceutical research, it can serve as a synthetic precursor for heterocyclic compounds or other medicinal chemistry targets. Additionally, it may be evaluated for use in cleaning and household products as a fragrance component, again subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.43
    methanol 19.49
    isopropanol 9.56
    water 0.12
    ethyl acetate 34.86
    n-propanol 13.21
    acetone 46.3
    n-butanol 9.78
    acetonitrile 18.32
    DMF 114.9
    toluene 20.31
    isobutanol 7.63
    1,4-dioxane 75.38
    methyl acetate 44.9
    THF 101.34
    2-butanone 50.09
    n-pentanol 14.31
    sec-butanol 11.14
    n-hexane 0.22
    ethylene glycol 12.39
    NMP 44.59
    cyclohexane 0.27
    DMSO 120.35
    n-butyl acetate 31.62
    n-octanol 8.26
    chloroform 40.21
    n-propyl acetate 33.33
    acetic acid 31.81
    dichloromethane 27.14
    cyclohexanone 32.2
    propylene glycol 18.13
    isopropyl acetate 26.7
    DMAc 181.82
    2-ethoxyethanol 63.9
    isopentanol 11.93
    n-heptane 0.79
    ethyl formate 20.31
    1,2-dichloroethane 26.78
    n-hexanol 15.37
    2-methoxyethanol 70.38
    isobutyl acetate 26.32
    tetrachloromethane 3.82
    n-pentyl acetate 19.37
    transcutol 347.84
    n-heptanol 11.32
    ethylbenzene 9.11
    MIBK 25.02
    2-propoxyethanol 57.83
    tert-butanol 21.47
    MTBE 25.12
    2-butoxyethanol 40.87
    propionic acid 18.81
    o-xylene 13.81
    formic acid 21.79
    diethyl ether 13.1
    m-xylene 14.32
    p-xylene 12.11
    chlorobenzene 19.11
    dimethyl carbonate 33.6
    n-octane 0.39
    formamide 48.86
    cyclopentanone 52.21
    2-pentanone 27.53
    anisole 48.75
    cyclopentyl methyl ether 25.74
    gamma-butyrolactone 59.29
    1-methoxy-2-propanol 54.55
    pyridine 62.2
    3-pentanone 25.15
    furfural 88.64
    n-dodecane 0.59
    diethylene glycol 62.36
    diisopropyl ether 6.21
    tert-amyl alcohol 20.93
    acetylacetone 66.98
    n-hexadecane 0.67
    acetophenone 47.97
    methyl propionate 33.44
    isopentyl acetate 32.64
    trichloroethylene 93.83
    n-nonanol 9.36
    cyclohexanol 7.7
    benzyl alcohol 35.36
    2-ethylhexanol 12.62
    isooctanol 11.15
    dipropyl ether 15.58
    1,2-dichlorobenzene 18.88
    ethyl lactate 27.23
    propylene carbonate 35.88
    n-methylformamide 35.86
    2-pentanol 7.81
    n-pentane 0.18
    1-propoxy-2-propanol 43.86
    1-methoxy-2-propyl acetate 62.35
    2-(2-methoxypropoxy) propanol 70.66
    mesitylene 8.47
    ε-caprolactone 33.25
    p-cymene 9.42
    epichlorohydrin 92.55
    1,1,1-trichloroethane 25.84
    2-aminoethanol 19.82
    morpholine-4-carbaldehyde 100.21
    sulfolane 70.43
    2,2,4-trimethylpentane 0.76
    2-methyltetrahydrofuran 36.61
    n-hexyl acetate 22.23
    isooctane 0.66
    2-(2-butoxyethoxy)ethanol 85.12
    sec-butyl acetate 27.15
    tert-butyl acetate 42.43
    decalin 0.84
    glycerin 41.56
    diglyme 161.66
    acrylic acid 25.29
    isopropyl myristate 13.59
    n-butyric acid 20.36
    acetyl acetate 32.9
    di(2-ethylhexyl) phthalate 18.47
    ethyl propionate 26.35
    nitromethane 73.1
    1,2-diethoxyethane 65.38
    benzonitrile 28.36
    trioctyl phosphate 10.98
    1-bromopropane 6.82
    gamma-valerolactone 93.0
    n-decanol 7.97
    triethyl phosphate 21.19
    4-methyl-2-pentanol 9.42
    propionitrile 15.29
    vinylene carbonate 38.92
    1,1,2-trichlorotrifluoroethane 116.37
    DMS 40.42
    cumene 7.89
    2-octanol 6.36
    2-hexanone 34.17
    octyl acetate 16.18
    limonene 10.53
    1,2-dimethoxyethane 106.12
    ethyl orthosilicate 19.79
    tributyl phosphate 14.19
    diacetone alcohol 56.24
    N,N-dimethylaniline 35.17
    acrylonitrile 26.34
    aniline 31.75
    1,3-propanediol 22.73
    bromobenzene 16.79
    dibromomethane 13.26
    1,1,2,2-tetrachloroethane 65.64
    2-methyl-cyclohexyl acetate 26.71
    tetrabutyl urea 20.06
    diisobutyl methanol 10.33
    2-phenylethanol 33.1
    styrene 12.87
    dioctyl adipate 26.73
    dimethyl sulfate 64.77
    ethyl butyrate 28.06
    methyl lactate 35.35
    butyl lactate 24.49
    diethyl carbonate 22.76
    propanediol butyl ether 44.34
    triethyl orthoformate 26.76
    p-tert-butyltoluene 10.17
    methyl 4-tert-butylbenzoate 41.2
    morpholine 70.59
    tert-butylamine 9.48
    n-dodecanol 6.77
    dimethoxymethane 80.03
    ethylene carbonate 25.59
    cyrene 54.94
    2-ethoxyethyl acetate 49.66
    2-ethylhexyl acetate 24.43
    1,2,4-trichlorobenzene 32.26
    4-methylpyridine 47.75
    dibutyl ether 13.38
    2,6-dimethyl-4-heptanol 10.33
    DEF 36.24
    dimethyl isosorbide 101.05
    tetrachloroethylene 36.79
    eugenol 48.27
    triacetin 51.81
    span 80 43.42
    1,4-butanediol 14.28
    1,1-dichloroethane 19.69
    2-methyl-1-pentanol 15.9
    methyl formate 32.39
    2-methyl-1-butanol 10.31
    n-decane 0.73
    butyronitrile 11.43
    3,7-dimethyl-1-octanol 12.64
    1-chlorooctane 4.55
    1-chlorotetradecane 2.68
    n-nonane 0.54
    undecane 0.66
    tert-butylcyclohexane 1.11
    cyclooctane 0.21
    cyclopentanol 9.54
    tetrahydropyran 27.92
    tert-amyl methyl ether 21.75
    2,5,8-trioxanonane 126.72
    1-hexene 1.94
    2-isopropoxyethanol 46.97
    2,2,2-trifluoroethanol 19.47
    methyl butyrate 31.05

    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