1,4,6-Trimethylnaphthalene

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  • Identifiers

    CAS number
    2131-42-2

    Molecular formula
    C13H14

    SMILES
    CC1=CC2=C(C=CC(=C2C=C1)C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 54.23%
    Woody 49.86%
    Animal 40.2%
    Leathery 37.78%
    Phenolic 37.23%
    Sweet 37.13%
    Earthy 34.31%
    Green 33.48%
    Musty 30.21%
    Tobacco 29.2%

     

    Flavor
    Phenolic 31.57%
    Plastic 30.88%
    Medicinal 29.02%
    Naphthyl 25.91%
    Animal 23.26%
    Fecal 23.04%
    Guaiacol 22.92%
    Flat 22.58%
    Camphor 22.3%
    Very strong 21.25%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.74 (neutral)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    287°C

    Flash point

    • 119.03 ˚C est.

  • Synonyms

    • 1,4,6-TRIMETHYLNAPHTHALENE
    • 2131-42-2
    • Naphthalene, 1,4,6-trimethyl-
    • QZR768DQFJ
    • UNII-QZR768DQFJ
    • NSC-91460
    • DTXSID10175576
    • EINECS 218-357-8
    • NSC 91460
    • RefChem:72991
    • DTXCID4098067
    • 218-357-8
    • VGKRZAKNKJAKDN-UHFFFAOYSA-N
    • NSC91460
    • 1,6-Trimethylnaphthalene
    • Naphthalene,4,6-trimethyl-
    • NCIOpen2_001374
    • 1,4,6-trimethyl-naphthalene
    • SCHEMBL4888023
    • SCHEMBL29845621
    • AKOS006273911
    • NS00026840
    • Q27287578
    • 2131-42-2

  • Applications

    1,4,6-Trimethylnaphthalene (CAS 2131-42-2) is primarily used as a chemical intermediate and building block in the synthesis of specialty aromatic compounds. It is commonly evaluated for fragrance applications as a precursor to perfume ingredients, and for polymer and plastics chemistry as a source of aromatic building blocks in resins and high-temperature formulations. In coatings and inks, it can serve as a high-boiling hydrocarbon component or processing aid in formulated systems. It may also be used as a processing solvent or co-solvent in various industrial manufacturing workflows, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 248.2
    methanol 118.36
    isopropanol 225.62
    water 0.07
    ethyl acetate 1396.52
    n-propanol 298.76
    acetone 1594.29
    n-butanol 331.54
    acetonitrile 727.2
    DMF 1838.73
    toluene 1607.19
    isobutanol 250.58
    1,4-dioxane 3161.96
    methyl acetate 1190.84
    THF 4850.07
    2-butanone 1616.67
    n-pentanol 270.98
    sec-butanol 273.61
    n-hexane 906.81
    ethylene glycol 20.31
    NMP 1398.41
    cyclohexane 862.04
    DMSO 618.96
    n-butyl acetate 3182.56
    n-octanol 515.88
    chloroform 2305.84
    n-propyl acetate 1161.74
    acetic acid 132.51
    dichloromethane 3337.22
    cyclohexanone 2792.79
    propylene glycol 32.9
    isopropyl acetate 890.41
    DMAc 1076.59
    2-ethoxyethanol 297.0
    isopentanol 284.04
    n-heptane 1323.08
    ethyl formate 835.3
    1,2-dichloroethane 2684.13
    n-hexanol 868.71
    2-methoxyethanol 383.92
    isobutyl acetate 942.3
    tetrachloromethane 621.69
    n-pentyl acetate 1101.25
    transcutol 779.2
    n-heptanol 434.06
    ethylbenzene 1270.74
    MIBK 852.68
    2-propoxyethanol 797.65
    tert-butanol 337.81
    MTBE 1062.0
    2-butoxyethanol 457.46
    propionic acid 218.12
    o-xylene 938.41
    formic acid 13.67
    diethyl ether 1883.3
    m-xylene 1035.48
    p-xylene 1422.75
    chlorobenzene 1284.39
    dimethyl carbonate 550.36
    n-octane 486.14
    formamide 59.39
    cyclopentanone 3455.45
    2-pentanone 1520.42
    anisole 1328.96
    cyclopentyl methyl ether 2437.04
    gamma-butyrolactone 2743.02
    1-methoxy-2-propanol 324.74
    pyridine 2284.28
    3-pentanone 1449.19
    furfural 1225.6
    n-dodecane 259.82
    diethylene glycol 192.8
    diisopropyl ether 640.26
    tert-amyl alcohol 333.79
    acetylacetone 1220.12
    n-hexadecane 314.33
    acetophenone 925.37
    methyl propionate 1097.57
    isopentyl acetate 2046.39
    trichloroethylene 3290.93
    n-nonanol 463.63
    cyclohexanol 519.63
    benzyl alcohol 385.42
    2-ethylhexanol 853.02
    isooctanol 337.64
    dipropyl ether 2873.28
    1,2-dichlorobenzene 1028.21
    ethyl lactate 243.99
    propylene carbonate 1209.27
    n-methylformamide 494.03
    2-pentanol 290.98
    n-pentane 447.1
    1-propoxy-2-propanol 745.04
    1-methoxy-2-propyl acetate 1297.13
    2-(2-methoxypropoxy) propanol 352.66
    mesitylene 701.26
    ε-caprolactone 1906.68
    p-cymene 849.95
    epichlorohydrin 3034.56
    1,1,1-trichloroethane 1980.0
    2-aminoethanol 48.57
    morpholine-4-carbaldehyde 1567.5
    sulfolane 1667.88
    2,2,4-trimethylpentane 160.77
    2-methyltetrahydrofuran 3206.98
    n-hexyl acetate 1430.95
    isooctane 150.3
    2-(2-butoxyethoxy)ethanol 476.62
    sec-butyl acetate 780.14
    tert-butyl acetate 897.9
    decalin 477.16
    glycerin 34.09
    diglyme 1292.56
    acrylic acid 143.66
    isopropyl myristate 652.06
    n-butyric acid 425.58
    acetyl acetate 658.12
    di(2-ethylhexyl) phthalate 283.38
    ethyl propionate 1120.67
    nitromethane 570.68
    1,2-diethoxyethane 1766.18
    benzonitrile 785.77
    trioctyl phosphate 281.93
    1-bromopropane 1905.96
    gamma-valerolactone 2542.75
    n-decanol 381.38
    triethyl phosphate 530.04
    4-methyl-2-pentanol 201.31
    propionitrile 825.03
    vinylene carbonate 1018.76
    1,1,2-trichlorotrifluoroethane 439.93
    DMS 923.42
    cumene 775.2
    2-octanol 392.09
    2-hexanone 1309.46
    octyl acetate 740.51
    limonene 1184.71
    1,2-dimethoxyethane 1659.18
    ethyl orthosilicate 518.32
    tributyl phosphate 375.22
    diacetone alcohol 479.34
    N,N-dimethylaniline 945.87
    acrylonitrile 760.98
    aniline 594.93
    1,3-propanediol 115.2
    bromobenzene 1671.16
    dibromomethane 2326.29
    1,1,2,2-tetrachloroethane 2090.97
    2-methyl-cyclohexyl acetate 983.93
    tetrabutyl urea 557.01
    diisobutyl methanol 466.73
    2-phenylethanol 686.17
    styrene 1263.1
    dioctyl adipate 630.15
    dimethyl sulfate 568.77
    ethyl butyrate 1835.9
    methyl lactate 182.94
    butyl lactate 358.55
    diethyl carbonate 990.42
    propanediol butyl ether 229.45
    triethyl orthoformate 965.07
    p-tert-butyltoluene 791.88
    methyl 4-tert-butylbenzoate 631.99
    morpholine 2463.94
    tert-butylamine 304.39
    n-dodecanol 329.27
    dimethoxymethane 1531.21
    ethylene carbonate 1006.83
    cyrene 362.13
    2-ethoxyethyl acetate 1015.52
    2-ethylhexyl acetate 2051.38
    1,2,4-trichlorobenzene 965.52
    4-methylpyridine 2144.81
    dibutyl ether 1653.63
    2,6-dimethyl-4-heptanol 466.73
    DEF 1536.77
    dimethyl isosorbide 982.64
    tetrachloroethylene 1384.18
    eugenol 439.94
    triacetin 645.07
    span 80 326.49
    1,4-butanediol 59.01
    1,1-dichloroethane 1948.19
    2-methyl-1-pentanol 261.57
    methyl formate 537.75
    2-methyl-1-butanol 281.75
    n-decane 469.46
    butyronitrile 967.46
    3,7-dimethyl-1-octanol 420.13
    1-chlorooctane 1001.02
    1-chlorotetradecane 419.65
    n-nonane 524.91
    undecane 340.3
    tert-butylcyclohexane 425.53
    cyclooctane 474.3
    cyclopentanol 603.34
    tetrahydropyran 3812.99
    tert-amyl methyl ether 868.09
    2,5,8-trioxanonane 710.63
    1-hexene 1526.31
    2-isopropoxyethanol 302.7
    2,2,2-trifluoroethanol 59.51
    methyl butyrate 1387.18

    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