1,3,5-Benzenetriol, hydrate (1:2)

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  • Identifiers

    CAS number
    6099-90-7

    Molecular formula
    C6H8O4

    SMILES
    C1=C(C=C(C=C1O)O)O.O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 64.65%
    Odorless 51.69%
    Burnt 34.69%
    Medicinal 32.42%
    Nutty 30.59%
    Smoky 25.79%
    Musty 24.46%
    Animal 21.29%
    Meaty 20.34%
    Savory 18.66%

     

    Flavor
    Bitter 50.37%
    Phenolic 50.13%
    Nutty 41.91%
    Musty 36.44%
    Mild 32.61%
    Creamy 27.02%
    Medical 25.78%
    Odorless 25.7%
    Flat 24.29%
    Eugenol 23.03%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    10.57 (weak base)

    Molecular weight
    144.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    355°C

    Flash point

    • 174.65 ˚C est.

  • Synonyms

    • RefChem:412457
    • 1,3,5-Benzenetriol, hydrate (1:2)
    • 1,3,5-Benzenetriol, dihydrate
    • 6099-90-7
    • Benzene-1,3,5-triol hydrate
    • 2060034-32-2
    • Phloroglucinhydrat
    • Benzene-1,3,5-triolhydrate
    • MLS004734631
    • SCHEMBL1913949
    • SCHEMBL30363642
    • SMR003435980
    • EN300-316026
    • 6099-90-7

  • Applications

    1,3,5-Benzenetriol, hydrate (1:2) (CAS 6099-90-7) is a versatile intermediate in organic synthesis, commonly used as a building block in pharmaceutical and agrochemical manufacture; it serves as a precursor for dyes and pigments used in coatings and inks; it is used in polymer and resin chemistry, including phenolic resins and UV-curable systems; it may be used in fragrance and flavor chemistry as a starting material for aroma-related compounds; and in cosmetics/personal care as a potential intermediate for colorants or functional ingredients, subject to formulation limits and regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 94.25
    methanol 127.5
    isopropanol 106.17
    water 22.87
    ethyl acetate 47.23
    n-propanol 77.49
    acetone 135.31
    n-butanol 62.87
    acetonitrile 71.3
    DMF 268.61
    toluene 1.88
    isobutanol 54.08
    1,4-dioxane 80.11
    methyl acetate 58.79
    THF 312.75
    2-butanone 63.45
    n-pentanol 47.21
    sec-butanol 59.91
    n-hexane 2.67
    ethylene glycol 97.74
    NMP 147.61
    cyclohexane 1.08
    DMSO 484.33
    n-butyl acetate 27.07
    n-octanol 30.02
    chloroform 3.24
    n-propyl acetate 40.35
    acetic acid 122.57
    dichloromethane 3.27
    cyclohexanone 40.76
    propylene glycol 123.09
    isopropyl acetate 37.74
    DMAc 162.24
    2-ethoxyethanol 122.8
    isopentanol 48.57
    n-heptane 3.87
    ethyl formate 48.0
    1,2-dichloroethane 5.98
    n-hexanol 41.89
    2-methoxyethanol 210.02
    isobutyl acetate 24.82
    tetrachloromethane 1.56
    n-pentyl acetate 21.91
    transcutol 182.58
    n-heptanol 23.37
    ethylbenzene 1.52
    MIBK 42.37
    2-propoxyethanol 127.6
    tert-butanol 120.72
    MTBE 39.34
    2-butoxyethanol 58.95
    propionic acid 79.26
    o-xylene 2.35
    formic acid 92.18
    diethyl ether 43.09
    m-xylene 3.1
    p-xylene 2.22
    chlorobenzene 1.95
    dimethyl carbonate 51.56
    n-octane 1.72
    formamide 126.27
    cyclopentanone 106.96
    2-pentanone 60.68
    anisole 12.72
    cyclopentyl methyl ether 59.46
    gamma-butyrolactone 153.5
    1-methoxy-2-propanol 219.72
    pyridine 14.65
    3-pentanone 34.63
    furfural 67.0
    n-dodecane 2.02
    diethylene glycol 146.91
    diisopropyl ether 16.44
    tert-amyl alcohol 59.24
    acetylacetone 73.59
    n-hexadecane 2.12
    acetophenone 15.72
    methyl propionate 57.48
    isopentyl acetate 22.5
    trichloroethylene 6.66
    n-nonanol 28.07
    cyclohexanol 32.69
    benzyl alcohol 15.38
    2-ethylhexanol 19.67
    isooctanol 18.93
    dipropyl ether 33.59
    1,2-dichlorobenzene 2.27
    ethyl lactate 54.38
    propylene carbonate 67.66
    n-methylformamide 132.64
    2-pentanol 51.78
    n-pentane 3.23
    1-propoxy-2-propanol 94.71
    1-methoxy-2-propyl acetate 57.23
    2-(2-methoxypropoxy) propanol 68.19
    mesitylene 2.92
    ε-caprolactone 46.76
    p-cymene 3.73
    epichlorohydrin 82.24
    1,1,1-trichloroethane 5.35
    2-aminoethanol 115.55
    morpholine-4-carbaldehyde 133.4
    sulfolane 209.33
    2,2,4-trimethylpentane 2.46
    2-methyltetrahydrofuran 88.35
    n-hexyl acetate 34.24
    isooctane 2.9
    2-(2-butoxyethoxy)ethanol 91.4
    sec-butyl acetate 25.04
    tert-butyl acetate 49.6
    decalin 1.19
    glycerin 184.01
    diglyme 122.26
    acrylic acid 74.65
    isopropyl myristate 18.11
    n-butyric acid 70.25
    acetyl acetate 30.79
    di(2-ethylhexyl) phthalate 16.48
    ethyl propionate 38.4
    nitromethane 220.36
    1,2-diethoxyethane 42.36
    benzonitrile 11.01
    trioctyl phosphate 18.7
    1-bromopropane 5.07
    gamma-valerolactone 119.5
    n-decanol 21.86
    triethyl phosphate 20.28
    4-methyl-2-pentanol 35.08
    propionitrile 39.55
    vinylene carbonate 41.84
    1,1,2-trichlorotrifluoroethane 66.79
    DMS 29.14
    cumene 2.32
    2-octanol 18.01
    2-hexanone 40.87
    octyl acetate 23.48
    limonene 6.37
    1,2-dimethoxyethane 135.71
    ethyl orthosilicate 18.86
    tributyl phosphate 20.71
    diacetone alcohol 94.99
    N,N-dimethylaniline 12.25
    acrylonitrile 45.73
    aniline 9.41
    1,3-propanediol 122.43
    bromobenzene 1.02
    dibromomethane 2.41
    1,1,2,2-tetrachloroethane 8.16
    2-methyl-cyclohexyl acetate 20.5
    tetrabutyl urea 28.32
    diisobutyl methanol 18.32
    2-phenylethanol 16.94
    styrene 1.4
    dioctyl adipate 27.21
    dimethyl sulfate 92.43
    ethyl butyrate 27.94
    methyl lactate 95.02
    butyl lactate 35.6
    diethyl carbonate 21.52
    propanediol butyl ether 74.17
    triethyl orthoformate 26.28
    p-tert-butyltoluene 4.76
    methyl 4-tert-butylbenzoate 33.63
    morpholine 112.46
    tert-butylamine 55.56
    n-dodecanol 16.94
    dimethoxymethane 166.39
    ethylene carbonate 39.11
    cyrene 66.36
    2-ethoxyethyl acetate 33.42
    2-ethylhexyl acetate 15.52
    1,2,4-trichlorobenzene 3.55
    4-methylpyridine 13.72
    dibutyl ether 22.17
    2,6-dimethyl-4-heptanol 18.32
    DEF 59.78
    dimethyl isosorbide 97.85
    tetrachloroethylene 4.64
    eugenol 36.18
    triacetin 41.58
    span 80 54.08
    1,4-butanediol 60.55
    1,1-dichloroethane 5.72
    2-methyl-1-pentanol 29.07
    methyl formate 105.71
    2-methyl-1-butanol 40.68
    n-decane 3.08
    butyronitrile 37.81
    3,7-dimethyl-1-octanol 23.65
    1-chlorooctane 8.05
    1-chlorotetradecane 4.37
    n-nonane 2.85
    undecane 2.47
    tert-butylcyclohexane 2.01
    cyclooctane 0.85
    cyclopentanol 66.44
    tetrahydropyran 47.31
    tert-amyl methyl ether 30.85
    2,5,8-trioxanonane 105.25
    1-hexene 6.28
    2-isopropoxyethanol 81.76
    2,2,2-trifluoroethanol 69.06
    methyl butyrate 42.93

    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