5-(2-(2-Hydroxyphenyl)ethyl)-1,3-benzenediol

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  • Identifiers

    CAS number
    113276-63-4

    Molecular formula
    C14H14O3

    SMILES
    C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 69.91%
    Spicy 36.86%
    Medicinal 35.79%
    Smoky 33.88%
    Burnt 33.77%
    Odorless 32.18%
    Animal 30.66%
    Fruity 28.15%
    Woody 25.79%
    Balsamic 24.22%

     

    Flavor
    Bitter 60.15%
    Phenolic 48.21%
    Medicinal 32.69%
    Mild 29.37%
    Musty 24.4%
    Flat 24.32%
    Creosote 23.74%
    Thymol 23.37%
    Eugenol 23.03%
    Very strong 22.83%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    12.18 (strong base)

    Molecular weight
    230.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    435°C

    Flash point

    • 207.58 ˚C est.

  • Synonyms

    • Demethylbatatasin IV
    • 113276-63-4
    • 5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol
    • DTXSID70331914
    • 5-(2-(2-Hydroxyphenyl)ethyl)-1,3-benzenediol
    • 5-(2-(2-hydroxyphenyl)ethyl)benzene-1,3-diol
    • 5-[2-(2-Hydroxyphenyl)ethyl]-1,3-benzenediol
    • RefChem:1072361
    • DTXCID50283008
    • 2',3,5-trihydroxybibenzyl
    • CHEBI:4395
    • CHEMBL474628
    • orb2943078
    • SCHEMBL4740188
    • BDBM64584
    • 2'',3,5-Trihydroxybibenzyl (2)
    • LMPK13090033
    • Q27106370
    • 113276-63-4

  • Applications

    5-(2-(2-Hydroxyphenyl)ethyl)-1,3-benzenediol (CAS 113276-63-4) is a polyphenolic compound bearing two phenolic groups and a phenethyl substituent, commonly viewed as an intermediate for organic synthesis and a building block for specialty chemicals. It may serve as an intermediate in pharmaceutical manufacturing and other functional compounds; in polymers and plastics, it may function as an antioxidant and stabilizer to extend product longevity; in coatings and inks, it can act as a stabilizer and antioxidant for polymer matrices; in cosmetics and personal care, it may be an antioxidant ingredient or a fragrance component; and in the fragrance sector, it can serve as a fragrance ingredient or fragrance precursor.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 215.44
    methanol 376.85
    isopropanol 139.13
    water 0.2
    ethyl acetate 147.77
    n-propanol 126.36
    acetone 502.42
    n-butanol 77.24
    acetonitrile 99.74
    DMF 187.77
    toluene 3.89
    isobutanol 47.55
    1,4-dioxane 366.66
    methyl acetate 126.43
    THF 1194.37
    2-butanone 145.12
    n-pentanol 54.25
    sec-butanol 54.91
    n-hexane 0.21
    ethylene glycol 98.63
    NMP 38.54
    cyclohexane 0.15
    DMSO 1108.32
    n-butyl acetate 52.43
    n-octanol 23.21
    chloroform 1.61
    n-propyl acetate 59.05
    acetic acid 191.99
    dichloromethane 0.56
    cyclohexanone 74.71
    propylene glycol 190.27
    isopropyl acetate 99.82
    DMAc 156.37
    2-ethoxyethanol 297.68
    isopentanol 61.35
    n-heptane 0.71
    ethyl formate 53.88
    1,2-dichloroethane 3.26
    n-hexanol 52.77
    2-methoxyethanol 629.94
    isobutyl acetate 40.07
    tetrachloromethane 0.68
    n-pentyl acetate 27.62
    transcutol 705.24
    n-heptanol 30.13
    ethylbenzene 2.86
    MIBK 98.05
    2-propoxyethanol 275.3
    tert-butanol 255.53
    MTBE 96.15
    2-butoxyethanol 104.29
    propionic acid 79.9
    o-xylene 3.33
    formic acid 105.99
    diethyl ether 67.63
    m-xylene 5.95
    p-xylene 3.31
    chlorobenzene 3.26
    dimethyl carbonate 73.09
    n-octane 0.46
    formamide 302.72
    cyclopentanone 204.76
    2-pentanone 129.96
    anisole 31.65
    cyclopentyl methyl ether 79.39
    gamma-butyrolactone 201.34
    1-methoxy-2-propanol 503.31
    pyridine 28.83
    3-pentanone 46.84
    furfural 87.58
    n-dodecane 1.08
    diethylene glycol 327.02
    diisopropyl ether 20.28
    tert-amyl alcohol 86.58
    acetylacetone 270.67
    n-hexadecane 1.2
    acetophenone 28.59
    methyl propionate 94.95
    isopentyl acetate 55.22
    trichloroethylene 8.27
    n-nonanol 24.92
    cyclohexanol 28.17
    benzyl alcohol 29.54
    2-ethylhexanol 23.08
    isooctanol 26.22
    dipropyl ether 43.17
    1,2-dichlorobenzene 4.16
    ethyl lactate 57.73
    propylene carbonate 72.95
    n-methylformamide 145.61
    2-pentanol 49.88
    n-pentane 0.18
    1-propoxy-2-propanol 170.23
    1-methoxy-2-propyl acetate 134.82
    2-(2-methoxypropoxy) propanol 118.34
    mesitylene 4.5
    ε-caprolactone 66.44
    p-cymene 5.06
    epichlorohydrin 181.33
    1,1,1-trichloroethane 5.08
    2-aminoethanol 185.41
    morpholine-4-carbaldehyde 143.66
    sulfolane 223.8
    2,2,4-trimethylpentane 0.65
    2-methyltetrahydrofuran 153.44
    n-hexyl acetate 42.79
    isooctane 1.09
    2-(2-butoxyethoxy)ethanol 205.8
    sec-butyl acetate 44.25
    tert-butyl acetate 149.54
    decalin 0.49
    glycerin 283.91
    diglyme 325.1
    acrylic acid 59.18
    isopropyl myristate 27.58
    n-butyric acid 112.27
    acetyl acetate 76.0
    di(2-ethylhexyl) phthalate 21.12
    ethyl propionate 52.86
    nitromethane 436.74
    1,2-diethoxyethane 144.11
    benzonitrile 17.27
    trioctyl phosphate 18.59
    1-bromopropane 1.5
    gamma-valerolactone 259.46
    n-decanol 21.46
    triethyl phosphate 26.22
    4-methyl-2-pentanol 40.44
    propionitrile 43.83
    vinylene carbonate 43.41
    1,1,2-trichlorotrifluoroethane 106.28
    DMS 45.44
    cumene 3.34
    2-octanol 17.64
    2-hexanone 64.52
    octyl acetate 31.96
    limonene 6.53
    1,2-dimethoxyethane 340.5
    ethyl orthosilicate 25.41
    tributyl phosphate 24.21
    diacetone alcohol 234.96
    N,N-dimethylaniline 17.26
    acrylonitrile 56.32
    aniline 14.93
    1,3-propanediol 296.05
    bromobenzene 2.01
    dibromomethane 0.46
    1,1,2,2-tetrachloroethane 11.83
    2-methyl-cyclohexyl acetate 34.59
    tetrabutyl urea 31.1
    diisobutyl methanol 24.8
    2-phenylethanol 37.6
    styrene 2.86
    dioctyl adipate 37.38
    dimethyl sulfate 94.18
    ethyl butyrate 45.0
    methyl lactate 113.34
    butyl lactate 45.36
    diethyl carbonate 32.0
    propanediol butyl ether 105.75
    triethyl orthoformate 41.65
    p-tert-butyltoluene 6.55
    methyl 4-tert-butylbenzoate 49.0
    morpholine 365.17
    tert-butylamine 56.34
    n-dodecanol 17.65
    dimethoxymethane 401.86
    ethylene carbonate 43.5
    cyrene 75.42
    2-ethoxyethyl acetate 72.76
    2-ethylhexyl acetate 30.57
    1,2,4-trichlorobenzene 6.1
    4-methylpyridine 20.33
    dibutyl ether 34.72
    2,6-dimethyl-4-heptanol 24.8
    DEF 58.78
    dimethyl isosorbide 187.14
    tetrachloroethylene 5.96
    eugenol 57.85
    triacetin 61.83
    span 80 77.13
    1,4-butanediol 70.08
    1,1-dichloroethane 2.89
    2-methyl-1-pentanol 39.5
    methyl formate 127.44
    2-methyl-1-butanol 37.74
    n-decane 1.38
    butyronitrile 41.24
    3,7-dimethyl-1-octanol 28.21
    1-chlorooctane 6.84
    1-chlorotetradecane 3.98
    n-nonane 0.97
    undecane 1.22
    tert-butylcyclohexane 0.89
    cyclooctane 0.14
    cyclopentanol 51.62
    tetrahydropyran 110.08
    tert-amyl methyl ether 46.73
    2,5,8-trioxanonane 235.29
    1-hexene 1.91
    2-isopropoxyethanol 156.61
    2,2,2-trifluoroethanol 40.02
    methyl butyrate 58.13

    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