2',4',5'-Trihydroxybutyrophenone

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  • Identifiers

    CAS number
    1421-63-2

    Molecular formula
    C10H12O4

    SMILES
    CCCC(=O)C1=CC(=C(C=C1O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 48.2%
    Phenolic 48.01%
    Vanilla 38.51%
    Burnt 35.35%
    Spicy 32.45%
    Balsamic 29.56%
    Sweet 28.97%
    Caramellic 28.51%
    Smoky 27.49%
    Milky 25.53%

     

    Flavor
    Bitter 58.54%
    Odorless 34.56%
    Mild 29.46%
    Phenolic 27.96%
    Bland 25.97%
    Sweet-like 22.09%
    Eugenol 20.99%
    Ham 20.89%
    Allspice 20.85%
    Ethyl benzoate 20.7%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    10.06 (weak base)

    Molecular weight
    196.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    383°C

    Melting point expt.

    • 149-153 °C
    • 151 - 153 °C

    Flash point

    • 175.99 ˚C est.

    Solubility expt.

    • VERY SLIGHTLY SOL IN WATER; SOL IN ALC & PROPYLENE GLYCOL

  • Synonyms

    • 1421-63-2
    • 2,4,5-TRIHYDROXYBUTYROPHENONE
    • 2',4',5'-Trihydroxybutyrophenone
    • USAF EK
    • Butyrophenone, 2',4',5'-trihydroxy-
    • KN729W3LR0
    • DTXSID2026232
    • NSC-73478
    • DTXCID706232
    • 1-butanone, 1-(2,4,5-trihydroxyphenyl)
    • RefChem:82033
    • 215-824-8
    • 1-(2,4,5-trihydroxyphenyl)butan-1-one
    • Thbp
    • 1-(2,4,5-Trihydroxyphenyl)-1-butanone
    • 1-Butanone, 1-(2,4,5-trihydroxyphenyl)-
    • MFCD00020019
    • NSC 73478
    • NCGC00091839-03
    • CCRIS 6281
    • HSDB 4288
    • EINECS 215-824-8
    • BRN 2577028
    • UNII-KN729W3LR0
    • AI3-26870
    • 1-Butanone,1-(2,4,5-trihydroxyphenyl)-
    • 2,5-Trihydroxybutyrophenone
    • SCHEMBL43001
    • WLN: QR BQ DQ EV3
    • 4-08-00-02753 (Beilstein Handbook Reference)
    • BIDD:ER0369
    • 2',5'-Trihydroxybutyrophenone
    • orb2815054
    • CHEMBL1531716
    • SCHEMBL29430367
    • MSK2321
    • 5-Butanoyl-1,2,4-benzeneetriol
    • Butyrophenone,4',5'-trihydroxy-
    • CHEBI:173969
    • 2 ,4 ,5 -Trihydroxybutyrophenone
    • 2,'4',5'-Trihydroxybutyrophenone
    • NSC73478
    • 1-Butanone,4,5-trihydroxyphenyl)-
    • Tox21_400052
    • 2',4',5'-Trihydroxy-Butyrophenone
    • SBB058286
    • AKOS003297818
    • PS-5892
    • 2'4'5'-TRIHYDROXYBUTYROPHENONE
    • NCGC00091839-01
    • NCGC00091839-02
    • NCGC00091839-04
    • NCGC00091839-05
    • 2',4',5'-Trihydroxybutyrophenone, 8CI
    • FT131181
    • ST088587
    • CAS-1421-63-2
    • 1 - (2,4,5-trihydroxyphenyl) 1-butanone
    • 2,4,5-TRIHYDROXYBUTYROPHENONE [MI]
    • CS-0446336
    • NS00021649
    • 2,4,5-TRIHYDROXYBUTYROPHENONE [HSDB]
    • F11160
    • Q27282340
    • 2 inverted exclamation marka,4 inverted exclamation marka,5 inverted exclamation marka-Trihydroxybutyrophenone
    • 1421-63-2

  • Applications

    2',4',5'-Trihydroxybutyrophenone (CAS 1421-63-2) is commonly used as a versatile synthetic intermediate in industrial chemistry, serving as a building block for pharmaceutical and agrochemical compounds; it may also act as a precursor for fragrance ingredients and cosmetic additives, and can function as a stabilizing or antioxidant component in polymers and coatings due to its multiple phenolic OH groups; additionally, the molecule is often evaluated as a precursor for other synthesis routes in chemical and materials processing; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 409.81
    methanol 581.93
    isopropanol 341.79
    water 0.77
    ethyl acetate 134.15
    n-propanol 306.77
    acetone 396.94
    n-butanol 214.63
    acetonitrile 101.03
    DMF 1226.59
    toluene 11.49
    isobutanol 160.72
    1,4-dioxane 149.39
    methyl acetate 187.34
    THF 764.33
    2-butanone 223.51
    n-pentanol 106.64
    sec-butanol 234.49
    n-hexane 0.76
    ethylene glycol 178.95
    NMP 487.03
    cyclohexane 0.9
    DMSO 1626.07
    n-butyl acetate 81.64
    n-octanol 40.78
    chloroform 10.71
    n-propyl acetate 73.69
    acetic acid 181.64
    dichloromethane 20.96
    cyclohexanone 169.38
    propylene glycol 214.05
    isopropyl acetate 71.32
    DMAc 651.45
    2-ethoxyethanol 220.46
    isopentanol 166.76
    n-heptane 1.18
    ethyl formate 84.81
    1,2-dichloroethane 44.31
    n-hexanol 97.83
    2-methoxyethanol 533.69
    isobutyl acetate 33.45
    tetrachloromethane 3.22
    n-pentyl acetate 40.14
    transcutol 223.26
    n-heptanol 45.48
    ethylbenzene 10.86
    MIBK 89.15
    2-propoxyethanol 183.25
    tert-butanol 475.87
    MTBE 122.52
    2-butoxyethanol 91.83
    propionic acid 139.2
    o-xylene 13.87
    formic acid 161.98
    diethyl ether 63.17
    m-xylene 16.7
    p-xylene 13.07
    chlorobenzene 13.3
    dimethyl carbonate 76.51
    n-octane 0.83
    formamide 409.51
    cyclopentanone 377.3
    2-pentanone 191.18
    anisole 53.15
    cyclopentyl methyl ether 130.54
    gamma-butyrolactone 410.14
    1-methoxy-2-propanol 371.77
    pyridine 76.08
    3-pentanone 81.43
    furfural 201.64
    n-dodecane 1.31
    diethylene glycol 207.4
    diisopropyl ether 16.87
    tert-amyl alcohol 295.53
    acetylacetone 178.32
    n-hexadecane 1.47
    acetophenone 64.61
    methyl propionate 153.58
    isopentyl acetate 64.12
    trichloroethylene 64.48
    n-nonanol 35.54
    cyclohexanol 91.58
    benzyl alcohol 65.09
    2-ethylhexanol 40.14
    isooctanol 35.04
    dipropyl ether 27.29
    1,2-dichlorobenzene 17.34
    ethyl lactate 60.74
    propylene carbonate 134.17
    n-methylformamide 454.57
    2-pentanol 129.54
    n-pentane 0.86
    1-propoxy-2-propanol 111.82
    1-methoxy-2-propyl acetate 90.65
    2-(2-methoxypropoxy) propanol 81.11
    mesitylene 10.56
    ε-caprolactone 139.02
    p-cymene 11.67
    epichlorohydrin 317.28
    1,1,1-trichloroethane 19.19
    2-aminoethanol 271.26
    morpholine-4-carbaldehyde 266.01
    sulfolane 560.17
    2,2,4-trimethylpentane 2.03
    2-methyltetrahydrofuran 269.51
    n-hexyl acetate 57.29
    isooctane 1.74
    2-(2-butoxyethoxy)ethanol 106.36
    sec-butyl acetate 42.16
    tert-butyl acetate 93.53
    decalin 1.86
    glycerin 280.31
    diglyme 178.64
    acrylic acid 117.75
    isopropyl myristate 21.77
    n-butyric acid 132.62
    acetyl acetate 52.71
    di(2-ethylhexyl) phthalate 26.64
    ethyl propionate 61.56
    nitromethane 380.7
    1,2-diethoxyethane 55.47
    benzonitrile 45.75
    trioctyl phosphate 24.76
    1-bromopropane 13.47
    gamma-valerolactone 298.85
    n-decanol 27.41
    triethyl phosphate 30.02
    4-methyl-2-pentanol 63.33
    propionitrile 77.29
    vinylene carbonate 90.01
    1,1,2-trichlorotrifluoroethane 177.83
    DMS 53.02
    cumene 10.23
    2-octanol 30.55
    2-hexanone 80.66
    octyl acetate 31.94
    limonene 16.95
    1,2-dimethoxyethane 254.02
    ethyl orthosilicate 25.76
    tributyl phosphate 23.99
    diacetone alcohol 198.15
    N,N-dimethylaniline 39.97
    acrylonitrile 115.31
    aniline 43.31
    1,3-propanediol 308.01
    bromobenzene 9.03
    dibromomethane 11.12
    1,1,2,2-tetrachloroethane 52.9
    2-methyl-cyclohexyl acetate 40.62
    tetrabutyl urea 38.22
    diisobutyl methanol 24.63
    2-phenylethanol 58.42
    styrene 10.94
    dioctyl adipate 34.32
    dimethyl sulfate 164.61
    ethyl butyrate 47.04
    methyl lactate 120.67
    butyl lactate 46.65
    diethyl carbonate 33.39
    propanediol butyl ether 89.22
    triethyl orthoformate 31.65
    p-tert-butyltoluene 12.23
    methyl 4-tert-butylbenzoate 61.51
    morpholine 270.01
    tert-butylamine 123.51
    n-dodecanol 20.0
    dimethoxymethane 364.34
    ethylene carbonate 74.43
    cyrene 100.59
    2-ethoxyethyl acetate 59.62
    2-ethylhexyl acetate 41.33
    1,2,4-trichlorobenzene 26.59
    4-methylpyridine 84.65
    dibutyl ether 21.78
    2,6-dimethyl-4-heptanol 24.63
    DEF 195.67
    dimethyl isosorbide 127.62
    tetrachloroethylene 28.91
    eugenol 64.74
    triacetin 54.67
    span 80 59.11
    1,4-butanediol 105.52
    1,1-dichloroethane 21.24
    2-methyl-1-pentanol 83.03
    methyl formate 286.98
    2-methyl-1-butanol 141.04
    n-decane 1.88
    butyronitrile 74.99
    3,7-dimethyl-1-octanol 36.08
    1-chlorooctane 11.42
    1-chlorotetradecane 4.99
    n-nonane 1.49
    undecane 1.57
    tert-butylcyclohexane 2.08
    cyclooctane 0.59
    cyclopentanol 161.59
    tetrahydropyran 106.86
    tert-amyl methyl ether 93.97
    2,5,8-trioxanonane 126.6
    1-hexene 6.22
    2-isopropoxyethanol 122.96
    2,2,2-trifluoroethanol 67.78
    methyl butyrate 90.13

    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