Ethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate

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  • Identifiers

    CAS number
    39503-14-5

    Molecular formula
    C11H12O5

    SMILES
    CCOC(=O)C1=C(C(=C(C=C1C)O)C=O)O

  • Odor profile

    Sweet 41.52%
    Phenolic 39.28%
    Fruity 37.14%
    Odorless 36.85%
    Floral 35.63%
    Woody 31.32%
    Green 27.81%
    Spicy 27.68%
    Aromatic 25.08%
    Herbal 24.49%

    Scent© AI

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.62 (neutral)

    Molecular weight
    224.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    329°C

    Flash point est.
    178.08 ˚C

  • Synonyms

    • Ethyl hematommate
    • ethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
    • 39503-14-5
    • HAEMATOMMIC ACID, ETHYL ESTER
    • Ethyl haematommate
    • SpecPlus_000064
    • Benzoic acid, 3-formyl-2,4-dihydroxy-6-methyl-, ethyl ester
    • Spectrum2_000629
    • Spectrum3_000886
    • Spectrum4_000978
    • Spectrum5_001812
    • Hematommic acid ethyl ester
    • Haematommic acid ethyl ester
    • KBioGR_001355
    • SPECTRUM205071
    • DivK1c_006160
    • SPBio_000598
    • CHEMBL493032
    • SCHEMBL12998324
    • KBio1_001104
    • KBio3_001772
    • DTXSID60398112
    • HUXJGSHUVDWZAM-UHFFFAOYSA-N
    • CCG-38544
    • SDCCGMLS-0066940.P001
    • NCGC00095517-01
    • ethyl3-formyl-2,4-dihydroxy-6-methylbenzoate
    • ethyl 2,4-dihydroxy-3-formyl-6-methylbenzoate
    • Ethyl 3-formyl-6-methyl-2,4-dihydroxy-benzoate
    • SR-05000002469
    • SR-05000002469-1

  • Applications

    Ethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate (CAS 39503-14-5) is a versatile synthetic building block that combines a salicylaldehyde, dihydroxyphenyl, and ethyl ester motif, enabling applications such as: (i) precursor to Schiff/salen ligands, azo dyes, and fused heterocycles (e.g., oxazoles, coumarins, benzofurans) for medicinal chemistry and colorants; (ii) ligand for metal complexation to create homogeneous catalysts, MOFs/coordination polymers, and ion-sensing probes via O,O or N,O chelation; (iii) a transformable intermediate for Knoevenagel/aldol condensations, O-alkylation, acylation, or ester hydrolysis to the corresponding acid, giving access to polyphenolic derivatives, UV absorbers, antioxidants, and functionalized monomers; (iv) surface/polymer functionalizer and scaffold to tune photophysical properties, light harvesting, or crosslinking in advanced materials; and (v) analytical reference/standard and model compound for structure–property studies of substituted salicylaldehydes.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 91.83
    methanol 133.44
    isopropanol 70.19
    water 0.26
    ethyl acetate 115.05
    n-propanol 73.4
    acetone 238.72
    n-butanol 72.43
    acetonitrile 112.83
    DMF 917.81
    toluene 7.03
    isobutanol 46.73
    1,4-dioxane 134.37
    methyl acetate 126.52
    THF 589.75
    2-butanone 115.7
    n-pentanol 58.51
    sec-butanol 49.34
    n-hexane 0.96
    ethylene glycol 76.1
    NMP 594.57
    cyclohexane 0.66
    DMSO 1241.87
    n-butyl acetate 61.14
    n-octanol 21.18
    chloroform 45.48
    n-propyl acetate 78.12
    acetic acid 172.69
    dichloromethane 72.8
    cyclohexanone 174.19
    propylene glycol 101.42
    isopropyl acetate 67.72
    DMAc 369.61
    2-ethoxyethanol 157.32
    isopentanol 60.27
    n-heptane 0.92
    ethyl formate 109.54
    1,2-dichloroethane 72.29
    n-hexanol 46.08
    2-methoxyethanol 431.39
    isobutyl acetate 38.93
    tetrachloromethane 4.89
    n-pentyl acetate 36.65
    transcutol 156.89
    n-heptanol 21.56
    ethylbenzene 6.58
    MIBK 81.39
    2-propoxyethanol 177.25
    tert-butanol 90.15
    MTBE 28.83
    2-butoxyethanol 65.11
    propionic acid 110.4
    o-xylene 6.68
    formic acid 126.28
    diethyl ether 32.67
    m-xylene 9.69
    p-xylene 8.75
    chlorobenzene 21.13
    dimethyl carbonate 125.16
    n-octane 0.48
    formamide 252.26
    cyclopentanone 373.94
    2-pentanone 138.61
    anisole 38.56
    cyclopentyl methyl ether 104.54
    gamma-butyrolactone 595.39
    1-methoxy-2-propanol 350.83
    pyridine 60.04
    3-pentanone 62.92
    furfural 332.18
    n-dodecane 0.74
    diethylene glycol 210.58
    diisopropyl ether 8.95
    tert-amyl alcohol 54.81
    acetylacetone 217.41
    n-hexadecane 0.88
    acetophenone 59.92
    methyl propionate 149.85
    isopentyl acetate 47.49
    trichloroethylene 135.91
    n-nonanol 19.95
    cyclohexanol 52.55
    benzyl alcohol 57.06
    2-ethylhexanol 25.69
    isooctanol 18.63
    dipropyl ether 21.58
    1,2-dichlorobenzene 25.39
    ethyl lactate 81.5
    propylene carbonate 237.31
    n-methylformamide 391.67
    2-pentanol 45.81
    n-pentane 0.77
    1-propoxy-2-propanol 112.52
    1-methoxy-2-propyl acetate 111.34
    2-(2-methoxypropoxy) propanol 78.33
    mesitylene 6.87
    ε-caprolactone 181.36
    p-cymene 8.31
    epichlorohydrin 466.54
    1,1,1-trichloroethane 37.21
    2-aminoethanol 108.48
    morpholine-4-carbaldehyde 382.02
    sulfolane 881.81
    2,2,4-trimethylpentane 0.9
    2-methyltetrahydrofuran 161.35
    n-hexyl acetate 51.64
    isooctane 0.97
    2-(2-butoxyethoxy)ethanol 93.58
    sec-butyl acetate 38.95
    tert-butyl acetate 79.5
    decalin 1.4
    glycerin 216.66
    diglyme 154.63
    acrylic acid 125.24
    isopropyl myristate 19.91
    n-butyric acid 134.63
    acetyl acetate 72.9
    di(2-ethylhexyl) phthalate 27.93
    ethyl propionate 78.64
    nitromethane 518.36
    1,2-diethoxyethane 41.85
    benzonitrile 55.74
    trioctyl phosphate 24.05
    1-bromopropane 19.64
    gamma-valerolactone 465.47
    n-decanol 15.27
    triethyl phosphate 32.76
    4-methyl-2-pentanol 29.46
    propionitrile 67.41
    vinylene carbonate 181.73
    1,1,2-trichlorotrifluoroethane 266.76
    DMS 68.41
    cumene 6.74
    2-octanol 16.12
    2-hexanone 79.02
    octyl acetate 28.68
    limonene 12.03
    1,2-dimethoxyethane 227.08
    ethyl orthosilicate 25.97
    tributyl phosphate 27.79
    diacetone alcohol 174.9
    N,N-dimethylaniline 30.18
    acrylonitrile 123.77
    aniline 31.51
    1,3-propanediol 175.78
    bromobenzene 15.1
    dibromomethane 33.84
    1,1,2,2-tetrachloroethane 94.57
    2-methyl-cyclohexyl acetate 42.03
    tetrabutyl urea 40.95
    diisobutyl methanol 16.73
    2-phenylethanol 51.19
    styrene 7.36
    dioctyl adipate 36.78
    dimethyl sulfate 272.58
    ethyl butyrate 46.99
    methyl lactate 183.92
    butyl lactate 48.85
    diethyl carbonate 34.28
    propanediol butyl ether 71.96
    triethyl orthoformate 33.64
    p-tert-butyltoluene 8.8
    methyl 4-tert-butylbenzoate 60.64
    morpholine 210.79
    tert-butylamine 26.15
    n-dodecanol 11.17
    dimethoxymethane 375.73
    ethylene carbonate 140.63
    cyrene 131.81
    2-ethoxyethyl acetate 56.37
    2-ethylhexyl acetate 32.0
    1,2,4-trichlorobenzene 38.07
    4-methylpyridine 73.48
    dibutyl ether 15.79
    2,6-dimethyl-4-heptanol 16.73
    DEF 168.25
    dimethyl isosorbide 157.6
    tetrachloroethylene 41.61
    eugenol 67.12
    triacetin 60.66
    span 80 64.31
    1,4-butanediol 64.59
    1,1-dichloroethane 47.83
    2-methyl-1-pentanol 44.94
    methyl formate 350.23
    2-methyl-1-butanol 50.28
    n-decane 1.13
    butyronitrile 75.02
    3,7-dimethyl-1-octanol 21.99
    1-chlorooctane 8.5
    1-chlorotetradecane 3.48
    n-nonane 0.9
    undecane 0.91
    tert-butylcyclohexane 1.55
    cyclooctane 0.38
    cyclopentanol 103.29
    tetrahydropyran 71.88
    tert-amyl methyl ether 29.94
    2,5,8-trioxanonane 116.25
    1-hexene 6.52
    2-isopropoxyethanol 89.67
    2,2,2-trifluoroethanol 88.44
    methyl butyrate 106.84

    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 1.4%
Oakmoss (Yugoslavia) 1 9000-50-4 Evernia prunastri (L.) Ach., fam. Usneaceae 1.0%
Oakmoss (Yugoslavia) 2 9000-50-4 Evernia prunastri (L.) Ach., fam. Usneaceae 3.0%
Treemoss concrete 9000-50-4 Evernia ssp., fam. Usneaceae 1.5%