2-hydroxy-3,5-bis(1-phenylethyl)benzoic Acid

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  • Identifiers

    CAS number
    53721-15-6

    Molecular formula
    C23H22O3

    SMILES
    CC(C1=CC=CC=C1)C2=CC(=C(C(=C2)C(=O)O)O)C(C)C3=CC=CC=C3

  • Odor profile

    Fragrance
    Floral 54.91%
    Balsamic 40.2%
    Green 37.43%
    Rose 31.05%
    Fresh 30.82%
    Sweet 30.13%
    Spicy 28.96%
    Herbal 28.46%
    Animal 28.33%
    Neroli 28.12%

     

    Flavor
    Bitter 48.46%
    Herbal 24.84%
    Mild 22.42%
    Woody 20.46%
    Heather 19.38%
    Butyric 19.35%
    Lovage 19.22%
    Odorless 19.2%
    Nitrile 19.18%
    Cedarleaf 19.15%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.1

    pKa est.
    6.87 (neutral)

    Molecular weight
    346.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    503°C

    Flash point

    • 231.45 ˚C est.

  • Synonyms

    • 2-hydroxy-3,5-bis(1-phenylethyl)benzoic Acid
    • 53721-15-6
    • DTXSID40276005
    • SCHEMBL312340
    • DTXCID90227365
    • UXDLAKCKZCACAX-UHFFFAOYSA-N
    • 3,5-bis(alpha-methylbenzyl)salicylic acid
    • DB-304133
    • NS00040725

  • Applications

    2-hydroxy-3,5-bis(1-phenylethyl)benzoic Acid (CAS 53721-15-6) is mainly used as an organic synthesis intermediate, where its two chiral 1-phenylethyl substituents and salicylate core make it a valuable building block and potential ligand precursor for asymmetric catalysis; it is commonly evaluated as a pharmaceutical and agrochemical intermediate, providing a scaffold for further functionalization; in perfumery and cosmetics, it can serve as a fragrance-related intermediate or precursor for aroma compounds; in polymers and coatings, it functions as a specialty chemical derivative that can act as a functional monomer, crosslinking modifier, or resin precursor; and in coatings/inks, it may be used as a niche intermediate for resin formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 67.14
    methanol 99.4
    isopropanol 22.63
    water 0.04
    ethyl acetate 45.7
    n-propanol 88.94
    acetone 62.98
    n-butanol 44.96
    acetonitrile 11.51
    DMF 501.08
    toluene 37.99
    isobutanol 32.16
    1,4-dioxane 60.43
    methyl acetate 55.78
    THF 268.57
    2-butanone 123.66
    n-pentanol 26.77
    sec-butanol 33.24
    n-hexane 0.33
    ethylene glycol 6.39
    NMP 307.93
    cyclohexane 0.35
    DMSO 235.14
    n-butyl acetate 29.39
    n-octanol 5.37
    chloroform 83.06
    n-propyl acetate 23.25
    acetic acid 26.38
    dichloromethane 77.14
    cyclohexanone 125.07
    propylene glycol 19.08
    isopropyl acetate 32.23
    DMAc 571.98
    2-ethoxyethanol 58.22
    isopentanol 26.98
    n-heptane 0.39
    ethyl formate 14.75
    1,2-dichloroethane 102.56
    n-hexanol 25.26
    2-methoxyethanol 146.05
    isobutyl acetate 14.32
    tetrachloromethane 4.66
    n-pentyl acetate 19.83
    transcutol 94.15
    n-heptanol 12.73
    ethylbenzene 11.53
    MIBK 40.74
    2-propoxyethanol 83.4
    tert-butanol 26.5
    MTBE 30.55
    2-butoxyethanol 38.56
    propionic acid 34.63
    o-xylene 16.54
    formic acid 14.31
    diethyl ether 35.51
    m-xylene 16.46
    p-xylene 11.09
    chlorobenzene 32.62
    dimethyl carbonate 56.86
    n-octane 0.24
    formamide 57.01
    cyclopentanone 261.47
    2-pentanone 76.8
    anisole 36.71
    cyclopentyl methyl ether 75.81
    gamma-butyrolactone 202.83
    1-methoxy-2-propanol 117.03
    pyridine 120.19
    3-pentanone 71.86
    furfural 99.57
    n-dodecane 0.21
    diethylene glycol 43.82
    diisopropyl ether 6.23
    tert-amyl alcohol 31.18
    acetylacetone 75.84
    n-hexadecane 0.26
    acetophenone 40.23
    methyl propionate 93.98
    isopentyl acetate 31.56
    trichloroethylene 205.69
    n-nonanol 6.42
    cyclohexanol 21.6
    benzyl alcohol 33.36
    2-ethylhexanol 12.09
    isooctanol 10.44
    dipropyl ether 18.39
    1,2-dichlorobenzene 27.78
    ethyl lactate 19.8
    propylene carbonate 50.73
    n-methylformamide 134.02
    2-pentanol 20.1
    n-pentane 0.28
    1-propoxy-2-propanol 48.83
    1-methoxy-2-propyl acetate 61.77
    2-(2-methoxypropoxy) propanol 30.93
    mesitylene 6.88
    ε-caprolactone 82.05
    p-cymene 6.54
    epichlorohydrin 309.03
    1,1,1-trichloroethane 35.55
    2-aminoethanol 37.31
    morpholine-4-carbaldehyde 171.5
    sulfolane 295.5
    2,2,4-trimethylpentane 0.59
    2-methyltetrahydrofuran 93.53
    n-hexyl acetate 18.58
    isooctane 0.4
    2-(2-butoxyethoxy)ethanol 42.09
    sec-butyl acetate 19.79
    tert-butyl acetate 43.91
    decalin 0.67
    glycerin 32.44
    diglyme 97.04
    acrylic acid 30.62
    isopropyl myristate 7.89
    n-butyric acid 40.28
    acetyl acetate 20.22
    di(2-ethylhexyl) phthalate 10.62
    ethyl propionate 28.6
    nitromethane 79.06
    1,2-diethoxyethane 34.15
    benzonitrile 20.71
    trioctyl phosphate 6.63
    1-bromopropane 29.45
    gamma-valerolactone 238.42
    n-decanol 4.68
    triethyl phosphate 14.3
    4-methyl-2-pentanol 11.46
    propionitrile 27.57
    vinylene carbonate 42.34
    1,1,2-trichlorotrifluoroethane 125.41
    DMS 32.52
    cumene 6.82
    2-octanol 6.34
    2-hexanone 32.47
    octyl acetate 10.1
    limonene 8.95
    1,2-dimethoxyethane 92.5
    ethyl orthosilicate 13.66
    tributyl phosphate 7.45
    diacetone alcohol 67.04
    N,N-dimethylaniline 25.37
    acrylonitrile 40.96
    aniline 55.45
    1,3-propanediol 44.42
    bromobenzene 29.32
    dibromomethane 36.93
    1,1,2,2-tetrachloroethane 168.9
    2-methyl-cyclohexyl acetate 21.35
    tetrabutyl urea 13.77
    diisobutyl methanol 8.22
    2-phenylethanol 34.31
    styrene 14.12
    dioctyl adipate 14.2
    dimethyl sulfate 115.44
    ethyl butyrate 21.73
    methyl lactate 48.76
    butyl lactate 20.96
    diethyl carbonate 14.15
    propanediol butyl ether 22.11
    triethyl orthoformate 18.52
    p-tert-butyltoluene 6.81
    methyl 4-tert-butylbenzoate 36.45
    morpholine 126.75
    tert-butylamine 10.84
    n-dodecanol 3.32
    dimethoxymethane 224.46
    ethylene carbonate 31.99
    cyrene 46.71
    2-ethoxyethyl acetate 39.77
    2-ethylhexyl acetate 23.18
    1,2,4-trichlorobenzene 41.38
    4-methylpyridine 96.03
    dibutyl ether 7.85
    2,6-dimethyl-4-heptanol 8.22
    DEF 121.66
    dimethyl isosorbide 81.24
    tetrachloroethylene 78.67
    eugenol 34.77
    triacetin 23.9
    span 80 23.23
    1,4-butanediol 10.7
    1,1-dichloroethane 47.78
    2-methyl-1-pentanol 21.95
    methyl formate 56.82
    2-methyl-1-butanol 32.89
    n-decane 0.39
    butyronitrile 18.59
    3,7-dimethyl-1-octanol 7.73
    1-chlorooctane 3.67
    1-chlorotetradecane 1.29
    n-nonane 0.29
    undecane 0.28
    tert-butylcyclohexane 0.76
    cyclooctane 0.16
    cyclopentanol 33.23
    tetrahydropyran 63.38
    tert-amyl methyl ether 30.73
    2,5,8-trioxanonane 58.86
    1-hexene 4.17
    2-isopropoxyethanol 34.6
    2,2,2-trifluoroethanol 11.92
    methyl butyrate 32.28

    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