3-Chloro-2,6-dihydroxy-4-methylbenzaldehyde

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  • Identifiers

    CAS number
    57074-21-2

    Molecular formula
    C8H7ClO3

    SMILES
    CC1=CC(=C(C(=C1Cl)O)C=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 58.32%
    Odorless 46.37%
    Burnt 39.21%
    Spicy 34.7%
    Smoky 33.89%
    Medicinal 31.83%
    Bitter 26.41%
    Woody 26.3%
    Sweet 24.61%
    Vanilla 24.25%

     

    Flavor
    Bitter 78.0%
    Odorless 33.14%
    Mild 29.53%
    Phenolic 25.75%
    Nitrile 21.68%
    Sweet-like 21.12%
    Flat 21.05%
    Cedarleaf 20.86%
    Very strong 20.8%
    Curry 20.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.68 (neutral)

    Molecular weight
    186.59 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    289°C

    Flash point

    • 144.62 ˚C est.

  • Synonyms

    • 3-chloro-2,6-dihydroxy-4-methylbenzaldehyde
    • 57074-21-2
    • DTXSID90423784
    • RefChem:499689
    • DTXCID50374622
    • 801-751-4
    • Chloroatranol
    • Chloratranol
    • Benzaldehyde, 3-chloro-2,6-dihydroxy-4-methyl-
    • MFCD06797952
    • SCHEMBL21333853
    • SCHEMBL29406771
    • CHEBI:144135
    • IOTAGSGSURFFDS-UHFFFAOYSA-N
    • MSK161782
    • AKOS006227919
    • FC67111
    • AS-77056
    • DB-240885
    • CS-0359796
    • NS00134238
    • 3-Chloro-2,6-dihydroxy-4-methyl-benzaldehyd
    • 3-chloro-2,6-dihydroxy-4-methyl-benzaldehyde
    • D93061
    • 3-Chloro-2 pound not6-dihydroxy-4-methylbenzaldehyde
    • 57074-21-2

  • Applications

    Chemical name: 3-Chloro-2,6-dihydroxy-4-methylbenzaldehyde; CAS number: 57074-21-2. 3-Chloro-2,6-dihydroxy-4-methylbenzaldehyde is primarily used as a synthetic intermediate in fragrance and cosmetic applications, where it serves as a precursor to aroma compounds and as a functional building block in cosmetic formulations. It also serves as an intermediate for colorants and dyes used in coatings and inks, and can be employed as a building block in polymer chemistry and in pharmaceutical intermediate synthesis. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 106.45
    methanol 86.44
    isopropanol 78.63
    water 0.41
    ethyl acetate 149.85
    n-propanol 85.77
    acetone 284.01
    n-butanol 66.8
    acetonitrile 81.54
    DMF 440.56
    toluene 8.93
    isobutanol 49.82
    1,4-dioxane 159.71
    methyl acetate 136.85
    THF 984.8
    2-butanone 167.66
    n-pentanol 60.01
    sec-butanol 62.89
    n-hexane 2.08
    ethylene glycol 54.49
    NMP 358.96
    cyclohexane 0.74
    DMSO 702.9
    n-butyl acetate 84.93
    n-octanol 30.58
    chloroform 35.61
    n-propyl acetate 100.12
    acetic acid 107.25
    dichloromethane 46.92
    cyclohexanone 167.24
    propylene glycol 60.35
    isopropyl acetate 95.11
    DMAc 228.89
    2-ethoxyethanol 160.46
    isopentanol 57.37
    n-heptane 4.2
    ethyl formate 85.54
    1,2-dichloroethane 61.6
    n-hexanol 65.91
    2-methoxyethanol 288.95
    isobutyl acetate 54.16
    tetrachloromethane 8.22
    n-pentyl acetate 52.99
    transcutol 208.77
    n-heptanol 34.9
    ethylbenzene 9.32
    MIBK 108.34
    2-propoxyethanol 184.76
    tert-butanol 117.83
    MTBE 76.75
    2-butoxyethanol 83.81
    propionic acid 82.34
    o-xylene 9.87
    formic acid 65.84
    diethyl ether 78.75
    m-xylene 15.02
    p-xylene 12.73
    chlorobenzene 19.59
    dimethyl carbonate 109.95
    n-octane 1.91
    formamide 164.9
    cyclopentanone 433.1
    2-pentanone 170.89
    anisole 55.64
    cyclopentyl methyl ether 172.57
    gamma-butyrolactone 538.95
    1-methoxy-2-propanol 247.87
    pyridine 61.48
    3-pentanone 96.56
    furfural 238.43
    n-dodecane 2.08
    diethylene glycol 170.71
    diisopropyl ether 27.15
    tert-amyl alcohol 82.33
    acetylacetone 241.85
    n-hexadecane 2.4
    acetophenone 64.07
    methyl propionate 147.15
    isopentyl acetate 70.12
    trichloroethylene 104.29
    n-nonanol 29.51
    cyclohexanol 48.37
    benzyl alcohol 48.03
    2-ethylhexanol 37.82
    isooctanol 30.05
    dipropyl ether 50.03
    1,2-dichlorobenzene 23.74
    ethyl lactate 69.44
    propylene carbonate 200.06
    n-methylformamide 211.53
    2-pentanol 57.6
    n-pentane 1.69
    1-propoxy-2-propanol 127.68
    1-methoxy-2-propyl acetate 132.12
    2-(2-methoxypropoxy) propanol 85.67
    mesitylene 11.98
    ε-caprolactone 157.43
    p-cymene 15.43
    epichlorohydrin 450.39
    1,1,1-trichloroethane 55.17
    2-aminoethanol 78.7
    morpholine-4-carbaldehyde 262.01
    sulfolane 650.77
    2,2,4-trimethylpentane 2.49
    2-methyltetrahydrofuran 296.62
    n-hexyl acetate 67.62
    isooctane 2.99
    2-(2-butoxyethoxy)ethanol 108.2
    sec-butyl acetate 64.19
    tert-butyl acetate 131.3
    decalin 2.38
    glycerin 110.99
    diglyme 185.21
    acrylic acid 78.01
    isopropyl myristate 32.94
    n-butyric acid 104.86
    acetyl acetate 90.93
    di(2-ethylhexyl) phthalate 30.43
    ethyl propionate 96.59
    nitromethane 339.51
    1,2-diethoxyethane 74.19
    benzonitrile 42.71
    trioctyl phosphate 29.12
    1-bromopropane 27.39
    gamma-valerolactone 390.33
    n-decanol 23.04
    triethyl phosphate 43.04
    4-methyl-2-pentanol 40.67
    propionitrile 60.58
    vinylene carbonate 131.34
    1,1,2-trichlorotrifluoroethane 187.41
    DMS 73.45
    cumene 10.66
    2-octanol 26.16
    2-hexanone 101.63
    octyl acetate 41.95
    limonene 22.82
    1,2-dimethoxyethane 203.99
    ethyl orthosilicate 37.46
    tributyl phosphate 33.33
    diacetone alcohol 190.81
    N,N-dimethylaniline 39.55
    acrylonitrile 88.73
    aniline 31.73
    1,3-propanediol 122.25
    bromobenzene 14.21
    dibromomethane 25.64
    1,1,2,2-tetrachloroethane 77.37
    2-methyl-cyclohexyl acetate 56.66
    tetrabutyl urea 44.16
    diisobutyl methanol 29.83
    2-phenylethanol 58.39
    styrene 9.42
    dioctyl adipate 48.87
    dimethyl sulfate 215.52
    ethyl butyrate 69.82
    methyl lactate 116.1
    butyl lactate 53.21
    diethyl carbonate 49.71
    propanediol butyl ether 74.4
    triethyl orthoformate 50.6
    p-tert-butyltoluene 17.64
    methyl 4-tert-butylbenzoate 75.82
    morpholine 229.01
    tert-butylamine 43.4
    n-dodecanol 17.41
    dimethoxymethane 306.16
    ethylene carbonate 109.09
    cyrene 118.89
    2-ethoxyethyl acetate 77.07
    2-ethylhexyl acetate 52.5
    1,2,4-trichlorobenzene 33.84
    4-methylpyridine 65.11
    dibutyl ether 31.46
    2,6-dimethyl-4-heptanol 29.83
    DEF 143.53
    dimethyl isosorbide 192.79
    tetrachloroethylene 39.67
    eugenol 73.07
    triacetin 74.31
    span 80 70.47
    1,4-butanediol 54.96
    1,1-dichloroethane 52.47
    2-methyl-1-pentanol 47.82
    methyl formate 196.68
    2-methyl-1-butanol 47.52
    n-decane 3.19
    butyronitrile 61.54
    3,7-dimethyl-1-octanol 32.62
    1-chlorooctane 16.09
    1-chlorotetradecane 7.18
    n-nonane 2.8
    undecane 2.56
    tert-butylcyclohexane 3.45
    cyclooctane 0.73
    cyclopentanol 109.8
    tetrahydropyran 126.23
    tert-amyl methyl ether 62.18
    2,5,8-trioxanonane 135.74
    1-hexene 11.48
    2-isopropoxyethanol 107.23
    2,2,2-trifluoroethanol 76.06
    methyl butyrate 110.55

    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