1,2,8-Trimethylnaphthalene

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  • Identifiers

    CAS number
    3876-97-9

    Molecular formula
    C13H14

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 47.71%
    Leathery 42.21%
    Animal 41.09%
    Phenolic 39.61%
    Floral 39.07%
    Earthy 33.35%
    Spicy 32.07%
    Musty 30.74%
    Dry 30.37%
    Tobacco 29.13%

     

    Flavor
    Plastic 29.75%
    Phenolic 29.19%
    Medicinal 27.34%
    Naphthyl 23.79%
    Camphor 22.81%
    Flat 22.74%
    Fecal 22.53%
    Guaiacol 22.41%
    Animal 21.52%
    Very strong 21.27%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.55 (neutral)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    292°C

    Flash point

    • 117.82 ˚C est.

  • Synonyms

    • 1,2,8-TRIMETHYLNAPHTHALENE
    • Naphthalene, 1,2,8-trimethyl-
    • EINECS 223-401-4
    • DTXSID1075062
    • RefChem:71591
    • DTXCID1039555
    • 223-401-4
    • 3876-97-9
    • 1,2,8-tri-methylnaphthalene
    • SCHEMBL4309825
    • SCHEMBL4310612
    • SCHEMBL5950767
    • SCHEMBL5950773
    • BVGOHNFOXOLDAO-UHFFFAOYSA-N
    • AKOS006279423
    • NS00030458
    • 3876-97-9

  • Applications

    1,2,8-Trimethylnaphthalene (CAS 3876-97-9) is primarily used as an intermediate in organic synthesis, serving as a rigid arene building block for the construction of substituted naphthalene derivatives. In industrial manufacturing, it is used as a precursor to specialty chemicals and resin formulations; in polymers and plastics, it can function as a core unit for high-performance monomers or as a scaffold for crosslinking systems; in coatings and inks, it provides aromatic content for resin modifiers and pigment systems; in electronics, it is evaluated as a potential building block for small-molecule semiconductors or optoelectronic materials; and in fragrance chemistry, it may be explored as a precursor scaffold for fragrance molecules. Its use is typically at the formulation and synthesis stage and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 557.87
    methanol 398.5
    isopropanol 404.02
    water 0.28
    ethyl acetate 2251.49
    n-propanol 596.97
    acetone 2482.49
    n-butanol 592.49
    acetonitrile 1708.15
    DMF 2757.63
    toluene 2581.23
    isobutanol 405.2
    1,4-dioxane 6588.62
    methyl acetate 1927.61
    THF 7027.09
    2-butanone 2155.5
    n-pentanol 456.8
    sec-butanol 407.06
    n-hexane 1199.93
    ethylene glycol 44.21
    NMP 1927.32
    cyclohexane 1360.8
    DMSO 1180.36
    n-butyl acetate 4525.27
    n-octanol 743.08
    chloroform 3683.95
    n-propyl acetate 1791.95
    acetic acid 259.7
    dichloromethane 5683.39
    cyclohexanone 4026.55
    propylene glycol 46.75
    isopropyl acetate 1267.66
    DMAc 1164.46
    2-ethoxyethanol 556.98
    isopentanol 440.52
    n-heptane 1536.78
    ethyl formate 1460.43
    1,2-dichloroethane 4775.73
    n-hexanol 1336.51
    2-methoxyethanol 753.36
    isobutyl acetate 1210.04
    tetrachloromethane 1193.13
    n-pentyl acetate 1572.66
    transcutol 1318.82
    n-heptanol 652.18
    ethylbenzene 1561.94
    MIBK 1145.23
    2-propoxyethanol 1442.18
    tert-butanol 536.27
    MTBE 1470.41
    2-butoxyethanol 722.56
    propionic acid 372.87
    o-xylene 1259.5
    formic acid 40.22
    diethyl ether 3566.21
    m-xylene 1539.21
    p-xylene 1731.77
    chlorobenzene 2002.4
    dimethyl carbonate 833.53
    n-octane 605.5
    formamide 154.52
    cyclopentanone 4601.18
    2-pentanone 2188.0
    anisole 1865.85
    cyclopentyl methyl ether 3640.05
    gamma-butyrolactone 3985.84
    1-methoxy-2-propanol 558.91
    pyridine 3696.06
    3-pentanone 2074.43
    furfural 1861.11
    n-dodecane 314.59
    diethylene glycol 390.94
    diisopropyl ether 991.64
    tert-amyl alcohol 460.19
    acetylacetone 1750.98
    n-hexadecane 382.61
    acetophenone 1195.79
    methyl propionate 1714.81
    isopentyl acetate 2628.72
    trichloroethylene 5059.81
    n-nonanol 654.06
    cyclohexanol 865.11
    benzyl alcohol 562.79
    2-ethylhexanol 1131.82
    isooctanol 491.87
    dipropyl ether 3985.25
    1,2-dichlorobenzene 1480.99
    ethyl lactate 320.04
    propylene carbonate 1663.32
    n-methylformamide 1060.53
    2-pentanol 456.99
    n-pentane 707.2
    1-propoxy-2-propanol 1086.21
    1-methoxy-2-propyl acetate 1735.71
    2-(2-methoxypropoxy) propanol 460.75
    mesitylene 961.4
    ε-caprolactone 2741.68
    p-cymene 1041.24
    epichlorohydrin 4686.11
    1,1,1-trichloroethane 2945.62
    2-aminoethanol 98.28
    morpholine-4-carbaldehyde 2576.49
    sulfolane 2521.79
    2,2,4-trimethylpentane 216.3
    2-methyltetrahydrofuran 4516.28
    n-hexyl acetate 1976.84
    isooctane 211.78
    2-(2-butoxyethoxy)ethanol 707.18
    sec-butyl acetate 1005.62
    tert-butyl acetate 1245.86
    decalin 611.67
    glycerin 55.02
    diglyme 1983.93
    acrylic acid 246.55
    isopropyl myristate 818.79
    n-butyric acid 721.52
    acetyl acetate 975.1
    di(2-ethylhexyl) phthalate 352.06
    ethyl propionate 1585.12
    nitromethane 1116.58
    1,2-diethoxyethane 2833.75
    benzonitrile 1202.13
    trioctyl phosphate 371.27
    1-bromopropane 3099.14
    gamma-valerolactone 3829.49
    n-decanol 521.14
    triethyl phosphate 646.43
    4-methyl-2-pentanol 275.98
    propionitrile 1661.5
    vinylene carbonate 1552.54
    1,1,2-trichlorotrifluoroethane 651.23
    DMS 1248.72
    cumene 911.46
    2-octanol 534.49
    2-hexanone 1813.11
    octyl acetate 946.22
    limonene 1487.97
    1,2-dimethoxyethane 2754.08
    ethyl orthosilicate 667.24
    tributyl phosphate 477.69
    diacetone alcohol 654.81
    N,N-dimethylaniline 1208.94
    acrylonitrile 1554.03
    aniline 961.16
    1,3-propanediol 236.21
    bromobenzene 2593.55
    dibromomethane 3933.94
    1,1,2,2-tetrachloroethane 2992.25
    2-methyl-cyclohexyl acetate 1192.86
    tetrabutyl urea 682.4
    diisobutyl methanol 593.23
    2-phenylethanol 993.18
    styrene 1684.28
    dioctyl adipate 738.37
    dimethyl sulfate 842.63
    ethyl butyrate 2484.61
    methyl lactate 254.32
    butyl lactate 480.83
    diethyl carbonate 1276.33
    propanediol butyl ether 342.39
    triethyl orthoformate 1264.85
    p-tert-butyltoluene 946.5
    methyl 4-tert-butylbenzoate 809.05
    morpholine 4568.9
    tert-butylamine 489.11
    n-dodecanol 426.76
    dimethoxymethane 2752.13
    ethylene carbonate 1638.52
    cyrene 438.53
    2-ethoxyethyl acetate 1585.75
    2-ethylhexyl acetate 2663.11
    1,2,4-trichlorobenzene 1312.2
    4-methylpyridine 3393.06
    dibutyl ether 2273.69
    2,6-dimethyl-4-heptanol 593.23
    DEF 2314.53
    dimethyl isosorbide 1284.59
    tetrachloroethylene 2317.48
    eugenol 588.23
    triacetin 778.27
    span 80 434.74
    1,4-butanediol 106.73
    1,1-dichloroethane 3072.6
    2-methyl-1-pentanol 375.37
    methyl formate 1104.11
    2-methyl-1-butanol 423.82
    n-decane 564.7
    butyronitrile 1773.45
    3,7-dimethyl-1-octanol 549.05
    1-chlorooctane 1331.22
    1-chlorotetradecane 524.66
    n-nonane 653.86
    undecane 414.91
    tert-butylcyclohexane 528.26
    cyclooctane 705.03
    cyclopentanol 921.43
    tetrahydropyran 6193.37
    tert-amyl methyl ether 1137.19
    2,5,8-trioxanonane 993.22
    1-hexene 2087.43
    2-isopropoxyethanol 477.68
    2,2,2-trifluoroethanol 121.9
    methyl butyrate 1975.63

    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