3,5-Dimethyl-4-hydroxybenzonitrile

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  • Identifiers

    CAS number
    4198-90-7

    Molecular formula
    C9H9NO

    SMILES
    CC1=CC(=CC(=C1O)C)C#N

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 56.22%
    Spicy 50.46%
    Sweet 46.48%
    Smoky 45.47%
    Burnt 36.14%
    Medicinal 33.33%
    Vanilla 28.99%
    Leathery 28.73%
    Dry 27.41%
    Bitter 27.33%

     

    Flavor
    Bitter 66.24%
    Phenolic 26.6%
    Mild 26.45%
    Odorless 24.52%
    Nitrile 20.85%
    Flat 20.75%
    Eugenol 20.28%
    Very strong 20.28%
    Soybean 20.16%
    Indole 20.07%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    8.09 (weak base)

    Molecular weight
    147.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    283°C

    Flash point

    • 119.43 ˚C est.

  • Synonyms

    • 4-Hydroxy-3,5-dimethylbenzonitrile
    • 4198-90-7
    • 3,5-Dimethyl-4-hydroxybenzonitrile
    • BENZONITRILE, 3,5-DIMETHYL-4-HYDROXY-
    • BRN 2574734
    • FP7F5WF7R4
    • DTXSID00194791
    • BENZONITRILE, 4-HYDROXY-3,5-DIMETHYL-
    • RefChem:486988
    • CHEMBL-4207620
    • DTXCID40117282
    • 619-915-7
    • 2,6-Dimethyl-4-cyanophenol
    • 4-Cyano-2,6-dimethylphenol
    • MFCD00221716
    • 4-Hydroxy-3,5-DiMethyl-Benzonitrile
    • 3,5-Dimethyl-4-hydroxybenzonitrile-d8
    • CHEMBL4207620
    • 4-hydroxy-3,5-dimethylbenzenecarbonitrile
    • 4-Hydroxy-3,5-dimethyl-benzonitrile; 2,6-Dimethyl-4-cyanophenol; 4-Cyano-2,6-dimethylphenol; 4-Hydroxy-3,5-dimethylbenzonitrile;
    • UNII-FP7F5WF7R4
    • SCHEMBL197918
    • orb3027241
    • SCHEMBL16649897
    • CHEBI:194833
    • 3,5,-dimethyl-4-hydroxybenzonitrile
    • 3,5-dimethyl-4-hydroxy-benzonitrile
    • 4-hydroxy-3,5-dimethyl benzonitrile
    • BDBM50458420
    • SBB005819
    • 4-hydroxy 3, 5-dimethyl benzonitrile
    • AKOS005256952
    • AC-8502
    • CS-W020066
    • DS-0804
    • EBC-612878
    • FD02097
    • PB30622
    • PS-4473
    • SB10009
    • AC-19781
    • BP-10033
    • ST092336
    • SY018922
    • 3,5-Dimethyl-4-hydroxybenzonitrile, 97%
    • 4-Hydroxy-3,5-dimethylbenzonitrile, 98%
    • DB-028298
    • A6884
    • D2790
    • NS00077814
    • benzenecarbonitrile, 4-hydroxy-3,5-dimethyl-
    • EN300-91953
    • 876H153
    • F077674
    • 4198-90-7

  • Applications

    3,5-Dimethyl-4-hydroxybenzonitrile (CAS 4198-90-7) is a versatile building block across several industrial sectors: it can serve as an intermediate in the synthesis of fragrance compounds and aroma materials; it is used as a precursor in cosmetics and personal care formulations; it acts as an aromatic intermediate for dyes and pigments used in coatings and inks; it functions as a pharmaceutical and agrochemical synthesis building block; and it is employed in polymer and coating chemistries as a functional aromatic intermediate.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 193.5
    methanol 290.11
    isopropanol 117.92
    water 4.02
    ethyl acetate 354.8
    n-propanol 133.69
    acetone 573.52
    n-butanol 111.89
    acetonitrile 376.71
    DMF 642.25
    toluene 95.07
    isobutanol 81.9
    1,4-dioxane 611.11
    methyl acetate 382.4
    THF 1029.06
    2-butanone 327.75
    n-pentanol 90.27
    sec-butanol 91.11
    n-hexane 13.97
    ethylene glycol 77.19
    NMP 568.49
    cyclohexane 17.28
    DMSO 576.26
    n-butyl acetate 206.39
    n-octanol 71.69
    chloroform 365.21
    n-propyl acetate 197.1
    acetic acid 265.84
    dichloromethane 499.53
    cyclohexanone 355.11
    propylene glycol 52.53
    isopropyl acetate 187.98
    DMAc 371.98
    2-ethoxyethanol 222.13
    isopentanol 91.79
    n-heptane 19.02
    ethyl formate 251.93
    1,2-dichloroethane 352.9
    n-hexanol 112.43
    2-methoxyethanol 348.59
    isobutyl acetate 109.71
    tetrachloromethane 75.99
    n-pentyl acetate 129.92
    transcutol 608.09
    n-heptanol 72.78
    ethylbenzene 50.64
    MIBK 151.06
    2-propoxyethanol 243.11
    tert-butanol 146.12
    MTBE 175.59
    2-butoxyethanol 153.98
    propionic acid 161.2
    o-xylene 53.75
    formic acid 193.37
    diethyl ether 294.11
    m-xylene 66.17
    p-xylene 62.45
    chlorobenzene 151.07
    dimethyl carbonate 200.92
    n-octane 9.61
    formamide 368.76
    cyclopentanone 699.52
    2-pentanone 281.18
    anisole 161.37
    cyclopentyl methyl ether 283.36
    gamma-butyrolactone 815.27
    1-methoxy-2-propanol 217.61
    pyridine 320.56
    3-pentanone 209.85
    furfural 503.62
    n-dodecane 8.06
    diethylene glycol 213.93
    diisopropyl ether 74.97
    tert-amyl alcohol 100.61
    acetylacetone 387.72
    n-hexadecane 9.32
    acetophenone 145.26
    methyl propionate 269.75
    isopentyl acetate 163.28
    trichloroethylene 521.64
    n-nonanol 64.1
    cyclohexanol 83.54
    benzyl alcohol 92.01
    2-ethylhexanol 65.64
    isooctanol 58.18
    dipropyl ether 121.37
    1,2-dichlorobenzene 138.79
    ethyl lactate 87.48
    propylene carbonate 331.12
    n-methylformamide 381.99
    2-pentanol 75.42
    n-pentane 14.24
    1-propoxy-2-propanol 145.4
    1-methoxy-2-propyl acetate 209.13
    2-(2-methoxypropoxy) propanol 129.65
    mesitylene 43.54
    ε-caprolactone 315.1
    p-cymene 40.21
    epichlorohydrin 728.1
    1,1,1-trichloroethane 258.88
    2-aminoethanol 99.58
    morpholine-4-carbaldehyde 532.78
    sulfolane 648.82
    2,2,4-trimethylpentane 8.87
    2-methyltetrahydrofuran 472.93
    n-hexyl acetate 174.86
    isooctane 9.11
    2-(2-butoxyethoxy)ethanol 195.61
    sec-butyl acetate 121.72
    tert-butyl acetate 205.23
    decalin 13.18
    glycerin 93.85
    diglyme 435.96
    acrylic acid 166.86
    isopropyl myristate 70.67
    n-butyric acid 194.13
    acetyl acetate 252.8
    di(2-ethylhexyl) phthalate 62.86
    ethyl propionate 167.5
    nitromethane 792.54
    1,2-diethoxyethane 240.39
    benzonitrile 157.69
    trioctyl phosphate 54.14
    1-bromopropane 136.14
    gamma-valerolactone 651.39
    n-decanol 48.0
    triethyl phosphate 74.91
    4-methyl-2-pentanol 50.53
    propionitrile 204.05
    vinylene carbonate 283.37
    1,1,2-trichlorotrifluoroethane 284.28
    DMS 187.36
    cumene 36.07
    2-octanol 50.24
    2-hexanone 175.59
    octyl acetate 90.11
    limonene 56.16
    1,2-dimethoxyethane 380.59
    ethyl orthosilicate 72.23
    tributyl phosphate 62.43
    diacetone alcohol 184.9
    N,N-dimethylaniline 87.71
    acrylonitrile 264.27
    aniline 103.91
    1,3-propanediol 144.72
    bromobenzene 149.52
    dibromomethane 264.71
    1,1,2,2-tetrachloroethane 314.18
    2-methyl-cyclohexyl acetate 109.28
    tetrabutyl urea 77.11
    diisobutyl methanol 46.86
    2-phenylethanol 110.81
    styrene 65.15
    dioctyl adipate 98.72
    dimethyl sulfate 282.64
    ethyl butyrate 147.21
    methyl lactate 119.75
    butyl lactate 86.56
    diethyl carbonate 107.49
    propanediol butyl ether 123.19
    triethyl orthoformate 101.0
    p-tert-butyltoluene 42.59
    methyl 4-tert-butylbenzoate 133.41
    morpholine 506.6
    tert-butylamine 79.53
    n-dodecanol 36.73
    dimethoxymethane 509.39
    ethylene carbonate 247.08
    cyrene 158.08
    2-ethoxyethyl acetate 224.85
    2-ethylhexyl acetate 127.04
    1,2,4-trichlorobenzene 144.35
    4-methylpyridine 254.11
    dibutyl ether 96.22
    2,6-dimethyl-4-heptanol 46.86
    DEF 270.88
    dimethyl isosorbide 266.89
    tetrachloroethylene 219.06
    eugenol 121.41
    triacetin 178.7
    span 80 99.46
    1,4-butanediol 68.55
    1,1-dichloroethane 266.6
    2-methyl-1-pentanol 73.37
    methyl formate 374.86
    2-methyl-1-butanol 74.74
    n-decane 13.6
    butyronitrile 184.74
    3,7-dimethyl-1-octanol 57.61
    1-chlorooctane 51.41
    1-chlorotetradecane 22.61
    n-nonane 12.53
    undecane 10.3
    tert-butylcyclohexane 13.61
    cyclooctane 8.56
    cyclopentanol 138.54
    tetrahydropyran 414.11
    tert-amyl methyl ether 113.71
    2,5,8-trioxanonane 268.02
    1-hexene 48.76
    2-isopropoxyethanol 142.55
    2,2,2-trifluoroethanol 155.11
    methyl butyrate 197.11

    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