4-Methoxybenzyl isothiocyanate

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  • Identifiers

    CAS number
    3694-57-3

    Molecular formula
    C9H9NOS

    SMILES
    COC1=CC=C(C=C1)CN=C=S

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Pungent 64.68%
    Radish 56.11%
    Spicy 52.66%
    Green 51.58%
    Vegetable 42.42%
    Sweet 37.85%
    Sulfurous 30.92%
    Nutty 30.12%
    Almond 29.7%
    Oily 28.2%

     

    Flavor
    Bitter 40.4%
    Oily 37.1%
    Fruity 34.09%
    Floral 31.9%
    Green 30.31%
    Spicy 30.13%
    Horseradish 29.98%
    Chocolate 28.87%
    Sweet 27.91%
    Nutty 27.09%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.11 (weak base)

    Molecular weight
    179.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    313°C

    Flash point

    • 116.39 ˚C est.

  • Synonyms

    • 4-Methoxybenzyl isothiocyanate
    • 1-(Isothiocyanatomethyl)-4-methoxybenzene
    • Benzene, 1-(isothiocyanatomethyl)-4-methoxy-
    • p-methoxybenzyl isothiocyanate
    • 2PA7V3TJK2
    • Phenethylidene-Malononitrile
    • DTXSID80190438
    • 1-ISOTHIOCYANATOMETHYL-4-METHOXYBENZENE
    • 1-(Isothiocyanatomethyl)-4-methoxybenzene, 9CI
    • RefChem:99631
    • DTXCID90112929
    • 4-Methoxybenzyl isothiocyanic acid
    • 671-089-7
    • IMFQYAJJXFXVMM-UHFFFAOYSA-N
    • 3694-57-3
    • 4-methoxybenzylisothiocyanate
    • MFCD00041117
    • 1-(isothiocyanatomethyl)-4-methoxy-benzene
    • CHEMBL81201
    • 1-(Isothiocyanatomethyl)-4-methoxy-benzene; Isothiocyanic Acid p-Methoxybenzyl Ester; alpha-Isothiocyanato-p-methoxytoluene
    • 1-Isothiocyanatomethyl-4-methoxy-benzene
    • UNII-2PA7V3TJK2
    • p-methoxybenzylisothiocyanate
    • SCHEMBL354853
    • Para-methoxybenzylisothiocyanate
    • CHEBI:230766
    • BB_NC-02790
    • (4-methoxyphenyl)methanisothiocyanate
    • AC1241
    • BBL027966
    • BDBM50073650
    • EBC-04077
    • STK801398
    • AKOS000212551
    • FS-4714
    • NCGC00184582-01
    • PD139349
    • SY101170
    • 4-methoxybenzyl isothiocyanate, AldrichCPR
    • 1-(Isothiocyanatomethyl)-4-methoxybenzene #
    • ST50330637
    • EN300-12134
    • F008998
    • F2196-0044
    • Z104482850
    • 3694-57-3

  • Applications

    4-Methoxybenzyl isothiocyanate (CAS 3694-57-3) is primarily used as a reactive intermediate in organic synthesis; in perfumery it serves as an odorant and fragrance-building block, and in cosmetics and household products it may be employed as a fragrance component; in industrial manufacturing it is used as a starting material for the synthesis of more complex organic molecules and derivatives, including thiourea and related heterocyclic compounds; it is also explored for coatings and inks as a reactive functional building block; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 60.02
    methanol 50.17
    isopropanol 30.9
    water 0.09
    ethyl acetate 193.7
    n-propanol 42.9
    acetone 149.45
    n-butanol 33.94
    acetonitrile 199.41
    DMF 142.06
    toluene 137.06
    isobutanol 22.58
    1,4-dioxane 421.38
    methyl acetate 198.83
    THF 315.29
    2-butanone 177.65
    n-pentanol 38.7
    sec-butanol 34.06
    n-hexane 1.46
    ethylene glycol 26.54
    NMP 96.48
    cyclohexane 8.61
    DMSO 515.84
    n-butyl acetate 85.76
    n-octanol 16.04
    chloroform 683.85
    n-propyl acetate 100.31
    acetic acid 137.42
    dichloromethane 779.92
    cyclohexanone 146.25
    propylene glycol 38.21
    isopropyl acetate 67.02
    DMAc 224.84
    2-ethoxyethanol 164.14
    isopentanol 28.75
    n-heptane 4.4
    ethyl formate 109.89
    1,2-dichloroethane 385.21
    n-hexanol 31.79
    2-methoxyethanol 192.64
    isobutyl acetate 49.47
    tetrachloromethane 50.23
    n-pentyl acetate 39.64
    transcutol 715.98
    n-heptanol 17.45
    ethylbenzene 43.67
    MIBK 48.51
    2-propoxyethanol 100.59
    tert-butanol 53.55
    MTBE 55.58
    2-butoxyethanol 58.95
    propionic acid 64.3
    o-xylene 59.51
    formic acid 61.9
    diethyl ether 80.67
    m-xylene 52.12
    p-xylene 54.21
    chlorobenzene 151.89
    dimethyl carbonate 63.88
    n-octane 1.66
    formamide 153.79
    cyclopentanone 159.46
    2-pentanone 88.46
    anisole 146.98
    cyclopentyl methyl ether 87.73
    gamma-butyrolactone 198.36
    1-methoxy-2-propanol 107.98
    pyridine 442.9
    3-pentanone 87.39
    furfural 326.86
    n-dodecane 1.8
    diethylene glycol 107.28
    diisopropyl ether 16.78
    tert-amyl alcohol 43.7
    acetylacetone 171.66
    n-hexadecane 2.12
    acetophenone 128.75
    methyl propionate 110.31
    isopentyl acetate 69.09
    trichloroethylene 869.75
    n-nonanol 16.88
    cyclohexanol 41.7
    benzyl alcohol 114.24
    2-ethylhexanol 26.74
    isooctanol 15.87
    dipropyl ether 51.29
    1,2-dichlorobenzene 119.39
    ethyl lactate 45.76
    propylene carbonate 112.56
    n-methylformamide 103.07
    2-pentanol 23.14
    n-pentane 1.7
    1-propoxy-2-propanol 73.04
    1-methoxy-2-propyl acetate 117.8
    2-(2-methoxypropoxy) propanol 100.17
    mesitylene 24.84
    ε-caprolactone 125.44
    p-cymene 24.21
    epichlorohydrin 420.88
    1,1,1-trichloroethane 260.47
    2-aminoethanol 46.04
    morpholine-4-carbaldehyde 257.98
    sulfolane 221.51
    2,2,4-trimethylpentane 2.02
    2-methyltetrahydrofuran 157.37
    n-hexyl acetate 45.4
    isooctane 1.51
    2-(2-butoxyethoxy)ethanol 129.45
    sec-butyl acetate 56.18
    tert-butyl acetate 69.89
    decalin 4.52
    glycerin 61.78
    diglyme 350.64
    acrylic acid 78.85
    isopropyl myristate 24.44
    n-butyric acid 78.26
    acetyl acetate 132.3
    di(2-ethylhexyl) phthalate 29.47
    ethyl propionate 78.68
    nitromethane 361.74
    1,2-diethoxyethane 190.58
    benzonitrile 141.35
    trioctyl phosphate 16.23
    1-bromopropane 105.77
    gamma-valerolactone 256.05
    n-decanol 13.56
    triethyl phosphate 44.39
    4-methyl-2-pentanol 14.62
    propionitrile 92.63
    vinylene carbonate 126.67
    1,1,2-trichlorotrifluoroethane 279.3
    DMS 83.01
    cumene 22.44
    2-octanol 10.47
    2-hexanone 83.14
    octyl acetate 29.0
    limonene 33.12
    1,2-dimethoxyethane 287.33
    ethyl orthosilicate 42.06
    tributyl phosphate 25.23
    diacetone alcohol 82.4
    N,N-dimethylaniline 79.68
    acrylonitrile 151.34
    aniline 149.19
    1,3-propanediol 61.93
    bromobenzene 179.11
    dibromomethane 387.75
    1,1,2,2-tetrachloroethane 511.63
    2-methyl-cyclohexyl acetate 58.33
    tetrabutyl urea 34.07
    diisobutyl methanol 18.23
    2-phenylethanol 74.96
    styrene 79.39
    dioctyl adipate 51.22
    dimethyl sulfate 109.89
    ethyl butyrate 81.92
    methyl lactate 54.21
    butyl lactate 37.66
    diethyl carbonate 66.97
    propanediol butyl ether 54.2
    triethyl orthoformate 61.42
    p-tert-butyltoluene 22.67
    methyl 4-tert-butylbenzoate 68.08
    morpholine 341.67
    tert-butylamine 25.61
    n-dodecanol 11.23
    dimethoxymethane 159.43
    ethylene carbonate 92.02
    cyrene 95.78
    2-ethoxyethyl acetate 109.23
    2-ethylhexyl acetate 56.27
    1,2,4-trichlorobenzene 174.29
    4-methylpyridine 270.04
    dibutyl ether 37.03
    2,6-dimethyl-4-heptanol 18.23
    DEF 113.19
    dimethyl isosorbide 166.03
    tetrachloroethylene 289.99
    eugenol 75.89
    triacetin 100.34
    span 80 59.98
    1,4-butanediol 33.16
    1,1-dichloroethane 259.1
    2-methyl-1-pentanol 34.5
    methyl formate 97.69
    2-methyl-1-butanol 26.17
    n-decane 2.67
    butyronitrile 76.01
    3,7-dimethyl-1-octanol 22.1
    1-chlorooctane 15.1
    1-chlorotetradecane 7.05
    n-nonane 2.26
    undecane 2.1
    tert-butylcyclohexane 3.73
    cyclooctane 2.69
    cyclopentanol 40.67
    tetrahydropyran 188.61
    tert-amyl methyl ether 42.74
    2,5,8-trioxanonane 226.98
    1-hexene 11.73
    2-isopropoxyethanol 90.74
    2,2,2-trifluoroethanol 55.82
    methyl butyrate 99.7

    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