4-Methoxybenzonitrile

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  • Identifiers

    CAS number
    874-90-8

    Molecular formula
    C8H7NO

    SMILES
    COC1=CC=C(C=C1)C#N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sweet 79.67%
    Floral 78.32%
    Anisic 50.43%
    Hawthorn 45.4%
    Powdery 44.54%
    Almond 43.25%
    Hay 41.9%
    Cherry 40.47%
    Spicy 37.76%
    Phenolic 37.12%

    Scent© AI

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    5.15 (weak acid)

    Molecular weight
    133.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    250°C

    Flash point est.
    140.2 ˚C

  • Synonyms

    • 4-Methoxybenzonitrile
    • 874-90-8
    • Anisonitrile
    • p-Anisonitrile
    • Benzonitrile, 4-methoxy-
    • 4-anisonitrile
    • 4-Cyanoanisole
    • p-Methoxybenzonitrile
    • p-Anisylnitrile
    • p-Cyanoanisole
    • p-Methoxyphenyl cyanide
    • MFCD00001818
    • 4-methoxybenzenecarbonitrile
    • NSC 3777
    • NSC 71539
    • 4-methoxy benzonitrile
    • 4-methoxy-benzonitrile
    • EINECS 212-871-6
    • 1-methoxy-4-cyano-benzene
    • AI3-11801
    • DTXSID0052596
    • 1-Cyano-4-methoxybenzene
    • anisnitrile
    • anisonitril
    • pAnisonitrile
    • pAnisylnitrile
    • pCyanoanisole
    • 4Cyanoanisole
    • pMethoxybenzonitrile
    • 4-Methoxybenzonitril
    • 4-Methoxybenzonitrile (Anisonitrile)
    • pMethoxyphenyl cyanide
    • pAnisonitrile (8CI)
    • Benzonitrile, 4methoxy
    • para-methoxybenzonitrile
    • p-Anisonitrile (8CI)
    • NCIOpen2_000576
    • 4-Methoxybenzonitrile, 99%
    • SCHEMBL103904
    • CHEMBL482278
    • DTXCID7031169
    • NSC3777
    • HMS1760K15
    • NSC-3777
    • NSC71539
    • STR00967
    • Tox21_304041
    • NSC-71539
    • STL168356
    • AKOS000222426
    • AB00162
    • CS-W013398
    • PS-4309
    • NCGC00357248-01
    • AC-26138
    • BP-12473
    • CAS-874-90-8
    • DB-003589
    • A0493
    • NS00011983
    • EN300-07853
    • O11255
    • Z53834531
    • F0001-2177
    • 212-871-6
    • 68271-93-2
    • O8C

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 78.2
    methanol 111.21
    isopropanol 49.86
    water 3.0
    ethyl acetate 235.48
    n-propanol 56.78
    acetone 481.45
    n-butanol 38.08
    acetonitrile 373.35
    DMF 704.13
    toluene 78.45
    isobutanol 34.16
    1,4-dioxane 485.29
    methyl acetate 342.18
    THF 447.42
    2-butanone 275.23
    n-pentanol 43.75
    sec-butanol 43.75
    n-hexane 11.07
    ethylene glycol 59.47
    NMP 836.03
    cyclohexane 23.49
    DMSO 1256.7
    n-butyl acetate 140.39
    n-octanol 21.35
    chloroform 460.91
    n-propyl acetate 161.08
    acetic acid 337.05
    dichloromethane 554.77
    cyclohexanone 307.9
    propylene glycol 46.77
    isopropyl acetate 115.61
    DMAc 623.12
    2-ethoxyethanol 169.65
    isopentanol 33.6
    n-heptane 7.78
    ethyl formate 170.01
    1,2-dichloroethane 370.53
    n-hexanol 35.53
    2-methoxyethanol 208.1
    isobutyl acetate 75.45
    tetrachloromethane 91.22
    n-pentyl acetate 65.91
    transcutol 778.37
    n-heptanol 18.84
    ethylbenzene 46.19
    MIBK 76.64
    2-propoxyethanol 117.27
    tert-butanol 71.04
    MTBE 101.35
    2-butoxyethanol 71.32
    propionic acid 167.16
    o-xylene 58.05
    formic acid 252.35
    diethyl ether 143.29
    m-xylene 42.8
    p-xylene 62.06
    chlorobenzene 182.6
    dimethyl carbonate 176.32
    n-octane 2.16
    formamide 553.7
    cyclopentanone 472.56
    2-pentanone 156.5
    anisole 227.22
    cyclopentyl methyl ether 160.81
    gamma-butyrolactone 632.89
    1-methoxy-2-propanol 126.03
    pyridine 429.26
    3-pentanone 168.76
    furfural 683.8
    n-dodecane 1.8
    diethylene glycol 133.89
    diisopropyl ether 36.8
    tert-amyl alcohol 58.09
    acetylacetone 339.85
    n-hexadecane 2.14
    acetophenone 230.7
    methyl propionate 206.05
    isopentyl acetate 107.56
    trichloroethylene 801.11
    n-nonanol 20.37
    cyclohexanol 48.06
    benzyl alcohol 117.89
    2-ethylhexanol 29.23
    isooctanol 16.55
    dipropyl ether 67.13
    1,2-dichlorobenzene 202.87
    ethyl lactate 83.41
    propylene carbonate 273.78
    n-methylformamide 385.48
    2-pentanol 27.51
    n-pentane 7.87
    1-propoxy-2-propanol 81.14
    1-methoxy-2-propyl acetate 186.45
    2-(2-methoxypropoxy) propanol 146.02
    mesitylene 29.15
    ε-caprolactone 247.49
    p-cymene 31.88
    epichlorohydrin 601.85
    1,1,1-trichloroethane 310.33
    2-aminoethanol 70.93
    morpholine-4-carbaldehyde 640.09
    sulfolane 800.7
    2,2,4-trimethylpentane 5.11
    2-methyltetrahydrofuran 291.05
    n-hexyl acetate 88.03
    isooctane 3.29
    2-(2-butoxyethoxy)ethanol 155.97
    sec-butyl acetate 94.55
    tert-butyl acetate 137.18
    decalin 11.91
    glycerin 94.73
    diglyme 453.29
    acrylic acid 238.36
    isopropyl myristate 38.68
    n-butyric acid 115.79
    acetyl acetate 249.98
    di(2-ethylhexyl) phthalate 46.12
    ethyl propionate 138.05
    nitromethane 1278.58
    1,2-diethoxyethane 206.58
    benzonitrile 194.72
    trioctyl phosphate 27.28
    1-bromopropane 115.79
    gamma-valerolactone 542.07
    n-decanol 15.51
    triethyl phosphate 81.88
    4-methyl-2-pentanol 18.08
    propionitrile 155.65
    vinylene carbonate 283.61
    1,1,2-trichlorotrifluoroethane 508.28
    DMS 209.53
    cumene 31.88
    2-octanol 12.42
    2-hexanone 147.79
    octyl acetate 48.98
    limonene 44.11
    1,2-dimethoxyethane 357.06
    ethyl orthosilicate 69.7
    tributyl phosphate 45.8
    diacetone alcohol 123.33
    N,N-dimethylaniline 128.31
    acrylonitrile 258.53
    aniline 138.49
    1,3-propanediol 73.38
    bromobenzene 187.42
    dibromomethane 294.54
    1,1,2,2-tetrachloroethane 524.04
    2-methyl-cyclohexyl acetate 100.3
    tetrabutyl urea 58.97
    diisobutyl methanol 19.56
    2-phenylethanol 86.86
    styrene 81.91
    dioctyl adipate 86.95
    dimethyl sulfate 395.16
    ethyl butyrate 124.26
    methyl lactate 118.83
    butyl lactate 57.53
    diethyl carbonate 110.37
    propanediol butyl ether 74.28
    triethyl orthoformate 94.61
    p-tert-butyltoluene 29.23
    methyl 4-tert-butylbenzoate 115.21
    morpholine 395.64
    tert-butylamine 40.5
    n-dodecanol 12.19
    dimethoxymethane 265.68
    ethylene carbonate 201.62
    cyrene 172.89
    2-ethoxyethyl acetate 176.07
    2-ethylhexyl acetate 93.59
    1,2,4-trichlorobenzene 262.36
    4-methylpyridine 280.73
    dibutyl ether 46.45
    2,6-dimethyl-4-heptanol 19.56
    DEF 242.2
    dimethyl isosorbide 276.97
    tetrachloroethylene 373.46
    eugenol 112.78
    triacetin 218.72
    span 80 82.69
    1,4-butanediol 46.56
    1,1-dichloroethane 250.9
    2-methyl-1-pentanol 39.14
    methyl formate 336.65
    2-methyl-1-butanol 32.52
    n-decane 2.99
    butyronitrile 98.69
    3,7-dimethyl-1-octanol 27.48
    1-chlorooctane 18.21
    1-chlorotetradecane 8.08
    n-nonane 2.81
    undecane 2.2
    tert-butylcyclohexane 8.31
    cyclooctane 6.97
    cyclopentanol 75.2
    tetrahydropyran 249.11
    tert-amyl methyl ether 77.87
    2,5,8-trioxanonane 315.67
    1-hexene 30.96
    2-isopropoxyethanol 111.19
    2,2,2-trifluoroethanol 202.11
    methyl butyrate 166.88

    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