Benzoic acid, 3-chloro-5-formyl-4,6-dihydroxy-2-methyl-, ethyl ester

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    57857-81-5

    Molecular formula
    C11H11ClO5

    SMILES
    CCOC(=O)C1=C(C(=C(C(=C1O)C=O)O)Cl)C

  • Odor profile

    Fragrance
    Odorless 42.36%
    Phenolic 36.68%
    Sweet 35.17%
    Fruity 31.45%
    Floral 29.36%
    Spicy 26.62%
    Woody 25.53%
    Dry 25.13%
    Burnt 24.86%
    Vanilla 22.7%

     

    Flavor
    Bitter 74.88%
    Odorless 37.24%
    Mild 25.43%
    Bland 25.33%
    Sweet-like 20.93%
    Parsley 20.57%
    Orange flower 20.25%
    Ethyl benzoate 20.08%
    Cedarleaf 20.06%
    Nitrile 19.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    6.86 (neutral)

    Molecular weight
    258.65 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    383°C

    Flash point

    • 184.22 ˚C est.

  • Synonyms

    • Benzoic acid, 3-chloro-5-formyl-4,6-dihydroxy-2-methyl-, ethyl ester
    • Ethyl chlorohematommate
    • 57857-81-5
    • DTXSID50423785
    • QWBSIYICLWCIDS-UHFFFAOYSA-N
    • Ethyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoate

  • Applications

    Benzoic acid, 3-chloro-5-formyl-4,6-dihydroxy-2-methyl-, ethyl ester (CAS 57857-81-5) is primarily used as an organic synthesis intermediate in specialty chemicals. In perfumery and cosmetics, it serves as a building block for fragrance ingredients and related aromatic compounds. It is also employed as an intermediate in pharmaceutical and agrochemical development to access functionalized benzoate derivatives. In coatings, inks, and polymer formulations, it can function as a precursor to specialty benzoate esters that modify reactivity and performance. These applications reflect its role as a versatile synthesis intermediate across fragrance, pharmaceutical, agrochemical, and materials sectors, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 35.15
    methanol 43.78
    isopropanol 31.43
    water 0.05
    ethyl acetate 99.04
    n-propanol 33.14
    acetone 179.76
    n-butanol 34.1
    acetonitrile 51.75
    DMF 590.47
    toluene 10.98
    isobutanol 23.09
    1,4-dioxane 104.45
    methyl acetate 97.52
    THF 449.72
    2-butanone 106.09
    n-pentanol 29.47
    sec-butanol 27.11
    n-hexane 0.9
    ethylene glycol 27.45
    NMP 523.93
    cyclohexane 0.85
    DMSO 705.9
    n-butyl acetate 60.1
    n-octanol 10.81
    chloroform 65.82
    n-propyl acetate 69.55
    acetic acid 79.84
    dichloromethane 95.76
    cyclohexanone 154.81
    propylene glycol 33.39
    isopropyl acetate 62.93
    DMAc 349.88
    2-ethoxyethanol 97.37
    isopentanol 30.82
    n-heptane 1.12
    ethyl formate 72.11
    1,2-dichloroethane 86.02
    n-hexanol 27.23
    2-methoxyethanol 209.96
    isobutyl acetate 35.48
    tetrachloromethane 6.87
    n-pentyl acetate 36.06
    transcutol 106.62
    n-heptanol 14.17
    ethylbenzene 9.33
    MIBK 65.76
    2-propoxyethanol 122.63
    tert-butanol 49.7
    MTBE 29.89
    2-butoxyethanol 48.51
    propionic acid 58.73
    o-xylene 10.21
    formic acid 51.44
    diethyl ether 31.68
    m-xylene 12.81
    p-xylene 12.27
    chlorobenzene 29.08
    dimethyl carbonate 122.64
    n-octane 0.5
    formamide 128.37
    cyclopentanone 329.98
    2-pentanone 111.56
    anisole 48.13
    cyclopentyl methyl ether 98.64
    gamma-butyrolactone 462.74
    1-methoxy-2-propanol 174.56
    pyridine 72.62
    3-pentanone 68.44
    furfural 290.36
    n-dodecane 0.61
    diethylene glycol 127.64
    diisopropyl ether 10.11
    tert-amyl alcohol 36.25
    acetylacetone 206.73
    n-hexadecane 0.74
    acetophenone 68.62
    methyl propionate 128.24
    isopentyl acetate 48.42
    trichloroethylene 174.78
    n-nonanol 11.68
    cyclohexanol 33.95
    benzyl alcohol 51.79
    2-ethylhexanol 19.04
    isooctanol 13.22
    dipropyl ether 23.74
    1,2-dichlorobenzene 34.17
    ethyl lactate 62.9
    propylene carbonate 190.4
    n-methylformamide 203.73
    2-pentanol 24.81
    n-pentane 0.76
    1-propoxy-2-propanol 83.48
    1-methoxy-2-propyl acetate 109.58
    2-(2-methoxypropoxy) propanol 60.28
    mesitylene 9.01
    ε-caprolactone 144.53
    p-cymene 10.66
    epichlorohydrin 368.28
    1,1,1-trichloroethane 48.92
    2-aminoethanol 40.55
    morpholine-4-carbaldehyde 314.9
    sulfolane 700.47
    2,2,4-trimethylpentane 0.99
    2-methyltetrahydrofuran 136.03
    n-hexyl acetate 41.06
    isooctane 0.88
    2-(2-butoxyethoxy)ethanol 64.11
    sec-butyl acetate 39.46
    tert-butyl acetate 76.44
    decalin 1.54
    glycerin 92.61
    diglyme 124.29
    acrylic acid 73.59
    isopropyl myristate 18.65
    n-butyric acid 71.36
    acetyl acetate 73.25
    di(2-ethylhexyl) phthalate 24.66
    ethyl propionate 75.41
    nitromethane 319.11
    1,2-diethoxyethane 41.45
    benzonitrile 48.89
    trioctyl phosphate 19.75
    1-bromopropane 24.15
    gamma-valerolactone 369.58
    n-decanol 9.32
    triethyl phosphate 37.46
    4-methyl-2-pentanol 17.7
    propionitrile 41.33
    vinylene carbonate 152.54
    1,1,2-trichlorotrifluoroethane 240.79
    DMS 67.16
    cumene 8.1
    2-octanol 10.12
    2-hexanone 68.41
    octyl acetate 24.72
    limonene 15.21
    1,2-dimethoxyethane 170.19
    ethyl orthosilicate 30.04
    tributyl phosphate 24.55
    diacetone alcohol 128.17
    N,N-dimethylaniline 37.19
    acrylonitrile 81.53
    aniline 37.6
    1,3-propanediol 65.27
    bromobenzene 23.63
    dibromomethane 47.32
    1,1,2,2-tetrachloroethane 115.05
    2-methyl-cyclohexyl acetate 45.44
    tetrabutyl urea 37.78
    diisobutyl methanol 13.9
    2-phenylethanol 49.49
    styrene 12.19
    dioctyl adipate 35.76
    dimethyl sulfate 275.07
    ethyl butyrate 53.56
    methyl lactate 126.23
    butyl lactate 41.48
    diethyl carbonate 40.53
    propanediol butyl ether 45.25
    triethyl orthoformate 39.05
    p-tert-butyltoluene 11.32
    methyl 4-tert-butylbenzoate 61.75
    morpholine 154.18
    tert-butylamine 17.81
    n-dodecanol 7.16
    dimethoxymethane 286.81
    ethylene carbonate 115.03
    cyrene 119.46
    2-ethoxyethyl acetate 57.42
    2-ethylhexyl acetate 36.11
    1,2,4-trichlorobenzene 47.18
    4-methylpyridine 80.46
    dibutyl ether 13.46
    2,6-dimethyl-4-heptanol 13.9
    DEF 152.03
    dimethyl isosorbide 147.93
    tetrachloroethylene 58.73
    eugenol 64.5
    triacetin 58.55
    span 80 48.2
    1,4-butanediol 28.61
    1,1-dichloroethane 55.39
    2-methyl-1-pentanol 27.74
    methyl formate 193.45
    2-methyl-1-butanol 27.54
    n-decane 0.93
    butyronitrile 41.24
    3,7-dimethyl-1-octanol 13.79
    1-chlorooctane 6.62
    1-chlorotetradecane 3.14
    n-nonane 0.73
    undecane 0.75
    tert-butylcyclohexane 1.61
    cyclooctane 0.43
    cyclopentanol 61.76
    tetrahydropyran 63.42
    tert-amyl methyl ether 31.89
    2,5,8-trioxanonane 95.44
    1-hexene 6.01
    2-isopropoxyethanol 62.88
    2,2,2-trifluoroethanol 54.56
    methyl butyrate 92.49

    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

Botanical

Name CAS Botanical Proportion
Oakmoss absolute (Morocco) 9000-50-4 Evernia prunastri (L.) Ach., fam. Usneaceae 1.3%
Oakmoss (Yugoslavia) 1 9000-50-4 Evernia prunastri (L.) Ach., fam. Usneaceae 0.01%
Oakmoss (Yugoslavia) 2 9000-50-4 Evernia prunastri (L.) Ach., fam. Usneaceae 1.0%
Treemoss concrete 9000-50-4 Evernia ssp., fam. Usneaceae 1.0%