1,4,5-Naphthalenetriol

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  • Identifiers

    CAS number
    481-40-3

    Molecular formula
    C10H8O3

    SMILES
    C1=CC2=C(C=CC(=C2C(=C1)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 82.68%
    Medicinal 48.61%
    Burnt 41.69%
    Smoky 40.85%
    Odorless 38.82%
    Spicy 32.33%
    Balsamic 23.0%
    Leathery 22.69%
    Animal 22.68%
    Musty 22.54%

     

    Flavor
    Bitter 83.19%
    Phenolic 35.64%
    Mild 26.0%
    Medical 24.24%
    Very strong 22.58%
    Flat 22.55%
    Indole 22.06%
    Rotten 21.41%
    Eugenol 21.3%
    Curry 20.93%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    12.19 (strong base)

    Molecular weight
    176.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    386°C

    Melting point expt.

    • 168 - 170 °C

    Flash point

    • 206.54 ˚C est.

  • Synonyms

    • Naphthalene-1,4,5-triol
    • 1,4,5-Naphthalenetriol
    • 1,4,5-Trihydroxynaphthalene
    • UNII-41I30K2F5W
    • 41I30K2F5W
    • EINECS 207-568-0
    • DTXSID3032759
    • DTXCID1012759
    • 4,5-DIHYDROXY-.ALPHA.-NAPHTHOL
    • RefChem:72974
    • 4,5-DIHYDROXY-ALPHA-NAPHTHOL
    • 481-40-3
    • alpha-Hydrojuglone
    • a-Hydrojuglone
    • NCGC00091508-01
    • SCHEMBL2407577
    • SCHEMBL7299430
    • CHEMBL1331245
    • SCHEMBL29640486
    • CHEBI:173810
    • NHEVNUARLCWEED-UHFFFAOYSA-N
    • Tox21_201120
    • NCGC00091508-02
    • NCGC00258672-01
    • CAS-481-40-3
    • NS00031767
    • Q27258440
    • 481-40-3

  • Applications

    1,4,5-Naphthalenetriol (CAS 481-40-3) is a multifunctional aromatic triol used primarily as a reactive intermediate in organic synthesis. It serves as a building block to prepare polyfunctional crosslinkers and polyols for polyurethane and epoxy formulations; it acts as a precursor in the manufacture of dyes and pigments based on naphthalene chemistry; it is used to generate specialty resins and resin additives for coatings and inks; it is explored as a crosslinking component for UV-curable coatings and adhesives in industrial manufacturing; and it can serve as a platform for research and development of advanced materials, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.39
    methanol 27.09
    isopropanol 17.99
    water 0.24
    ethyl acetate 17.69
    n-propanol 16.44
    acetone 58.21
    n-butanol 17.04
    acetonitrile 14.27
    DMF 189.59
    toluene 1.0
    isobutanol 10.94
    1,4-dioxane 91.35
    methyl acetate 21.36
    THF 569.35
    2-butanone 36.77
    n-pentanol 19.79
    sec-butanol 12.79
    n-hexane 0.61
    ethylene glycol 16.54
    NMP 52.3
    cyclohexane 0.12
    DMSO 423.13
    n-butyl acetate 27.29
    n-octanol 26.13
    chloroform 2.66
    n-propyl acetate 23.46
    acetic acid 13.98
    dichloromethane 2.88
    cyclohexanone 37.02
    propylene glycol 6.77
    isopropyl acetate 17.45
    DMAc 95.9
    2-ethoxyethanol 62.63
    isopentanol 18.15
    n-heptane 1.86
    ethyl formate 14.56
    1,2-dichloroethane 9.22
    n-hexanol 36.96
    2-methoxyethanol 105.09
    isobutyl acetate 11.37
    tetrachloromethane 2.06
    n-pentyl acetate 23.66
    transcutol 48.71
    n-heptanol 29.73
    ethylbenzene 3.17
    MIBK 30.62
    2-propoxyethanol 94.05
    tert-butanol 42.3
    MTBE 24.04
    2-butoxyethanol 57.29
    propionic acid 8.37
    o-xylene 2.08
    formic acid 11.48
    diethyl ether 17.3
    m-xylene 2.63
    p-xylene 3.96
    chlorobenzene 1.93
    dimethyl carbonate 19.16
    n-octane 1.43
    formamide 32.53
    cyclopentanone 130.81
    2-pentanone 37.75
    anisole 16.8
    cyclopentyl methyl ether 45.36
    gamma-butyrolactone 106.55
    1-methoxy-2-propanol 71.88
    pyridine 13.47
    3-pentanone 18.12
    furfural 43.17
    n-dodecane 1.78
    diethylene glycol 90.59
    diisopropyl ether 7.48
    tert-amyl alcohol 24.05
    acetylacetone 50.43
    n-hexadecane 2.01
    acetophenone 16.66
    methyl propionate 20.37
    isopentyl acetate 22.93
    trichloroethylene 12.05
    n-nonanol 24.49
    cyclohexanol 9.72
    benzyl alcohol 11.15
    2-ethylhexanol 20.11
    isooctanol 23.18
    dipropyl ether 26.6
    1,2-dichlorobenzene 3.54
    ethyl lactate 17.23
    propylene carbonate 23.88
    n-methylformamide 50.5
    2-pentanol 13.16
    n-pentane 0.24
    1-propoxy-2-propanol 54.32
    1-methoxy-2-propyl acetate 34.37
    2-(2-methoxypropoxy) propanol 31.7
    mesitylene 2.8
    ε-caprolactone 28.19
    p-cymene 5.69
    epichlorohydrin 135.91
    1,1,1-trichloroethane 6.53
    2-aminoethanol 19.37
    morpholine-4-carbaldehyde 82.59
    sulfolane 146.75
    2,2,4-trimethylpentane 0.55
    2-methyltetrahydrofuran 78.45
    n-hexyl acetate 30.36
    isooctane 0.86
    2-(2-butoxyethoxy)ethanol 47.66
    sec-butyl acetate 13.24
    tert-butyl acetate 30.58
    decalin 0.75
    glycerin 25.6
    diglyme 93.3
    acrylic acid 7.88
    isopropyl myristate 15.44
    n-butyric acid 14.77
    acetyl acetate 10.38
    di(2-ethylhexyl) phthalate 10.22
    ethyl propionate 21.46
    nitromethane 60.42
    1,2-diethoxyethane 26.56
    benzonitrile 8.77
    trioctyl phosphate 14.17
    1-bromopropane 3.48
    gamma-valerolactone 94.67
    n-decanol 19.26
    triethyl phosphate 14.58
    4-methyl-2-pentanol 12.55
    propionitrile 12.68
    vinylene carbonate 15.67
    1,1,2-trichlorotrifluoroethane 45.31
    DMS 16.85
    cumene 3.98
    2-octanol 21.09
    2-hexanone 35.73
    octyl acetate 20.01
    limonene 7.37
    1,2-dimethoxyethane 129.3
    ethyl orthosilicate 13.78
    tributyl phosphate 12.02
    diacetone alcohol 53.4
    N,N-dimethylaniline 14.14
    acrylonitrile 18.64
    aniline 3.76
    1,3-propanediol 36.95
    bromobenzene 1.39
    dibromomethane 1.59
    1,1,2,2-tetrachloroethane 14.02
    2-methyl-cyclohexyl acetate 17.13
    tetrabutyl urea 19.52
    diisobutyl methanol 14.54
    2-phenylethanol 22.06
    styrene 2.2
    dioctyl adipate 17.03
    dimethyl sulfate 49.4
    ethyl butyrate 20.69
    methyl lactate 21.84
    butyl lactate 17.54
    diethyl carbonate 12.21
    propanediol butyl ether 30.68
    triethyl orthoformate 15.94
    p-tert-butyltoluene 6.49
    methyl 4-tert-butylbenzoate 28.1
    morpholine 88.37
    tert-butylamine 16.62
    n-dodecanol 14.92
    dimethoxymethane 120.39
    ethylene carbonate 14.49
    cyrene 30.66
    2-ethoxyethyl acetate 25.93
    2-ethylhexyl acetate 16.94
    1,2,4-trichlorobenzene 4.46
    4-methylpyridine 11.64
    dibutyl ether 20.4
    2,6-dimethyl-4-heptanol 14.54
    DEF 36.46
    dimethyl isosorbide 57.32
    tetrachloroethylene 10.65
    eugenol 30.5
    triacetin 18.82
    span 80 23.88
    1,4-butanediol 16.05
    1,1-dichloroethane 4.44
    2-methyl-1-pentanol 15.19
    methyl formate 38.47
    2-methyl-1-butanol 12.11
    n-decane 2.82
    butyronitrile 16.26
    3,7-dimethyl-1-octanol 17.53
    1-chlorooctane 12.78
    1-chlorotetradecane 5.34
    n-nonane 2.29
    undecane 2.21
    tert-butylcyclohexane 1.2
    cyclooctane 0.18
    cyclopentanol 21.85
    tetrahydropyran 35.57
    tert-amyl methyl ether 18.4
    2,5,8-trioxanonane 64.1
    1-hexene 3.55
    2-isopropoxyethanol 39.03
    2,2,2-trifluoroethanol 11.62
    methyl butyrate 27.87

    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