1,3,7-Trimethylnaphthalene

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  • Identifiers

    CAS number
    2131-38-6

    Molecular formula
    C13H14

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

    Safety labels

  • Odor profile

    Fragrance
    Floral 58.81%
    Woody 58.65%
    Animal 42.32%
    Leathery 39.25%
    Green 37.6%
    Phenolic 35.4%
    Sweet 33.76%
    Earthy 33.18%
    Dry 30.99%
    Tobacco 30.1%

     

    Flavor
    Plastic 31.45%
    Phenolic 28.41%
    Medicinal 26.34%
    Naphthyl 24.04%
    Leather 22.67%
    Fecal 22.51%
    Guaiacol 22.22%
    Flat 22.12%
    Camphor 22.05%
    Animal 21.27%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    8.3 (weak base)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    286°C

    Flash point

    • 126.94 ˚C est.

  • Synonyms

    • 1,3,7-TRIMETHYLNAPHTHALENE
    • 2131-38-6
    • Naphthalene, 1,3,7-trimethyl-
    • 3Z29PKT7H3
    • DTXSID30175573
    • RefChem:1052638
    • DTXCID9098064
    • 218-354-1
    • 1,?3,?7-?Trimethylnaphthalene
    • Naphthalene,1,3,7-trimethyl-
    • EINECS 218-354-1
    • SCHEMBL597701
    • Naphthalene, 1,3,7-trimethyl
    • SCHEMBL6601643
    • AKOS006278561
    • NS00026837
    • 2131-38-6

  • Applications

    1,3,7-Trimethylnaphthalene is used as a chemical intermediate in the synthesis of fragrance compounds and other specialty chemicals for the fragrance industry; it can serve as a building block for specialty polymers and resins used in industrial manufacturing; it may function as a non-polar solvent or processing aid in coatings, inks, and adhesives; it is evaluated as a precursor for specialty dyes and organic electronic materials in advanced technology applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 51.51
    methanol 42.04
    isopropanol 45.26
    water 0.08
    ethyl acetate 256.58
    n-propanol 76.8
    acetone 296.24
    n-butanol 87.41
    acetonitrile 161.43
    DMF 335.93
    toluene 449.4
    isobutanol 71.8
    1,4-dioxane 1050.75
    methyl acetate 273.3
    THF 1481.83
    2-butanone 334.4
    n-pentanol 100.42
    sec-butanol 72.0
    n-hexane 358.05
    ethylene glycol 9.76
    NMP 518.64
    cyclohexane 246.44
    DMSO 190.72
    n-butyl acetate 491.0
    n-octanol 113.12
    chloroform 645.41
    n-propyl acetate 264.14
    acetic acid 54.82
    dichloromethane 678.67
    cyclohexanone 650.73
    propylene glycol 11.84
    isopropyl acetate 224.6
    DMAc 360.23
    2-ethoxyethanol 130.87
    isopentanol 108.82
    n-heptane 144.43
    ethyl formate 117.54
    1,2-dichloroethane 695.56
    n-hexanol 235.2
    2-methoxyethanol 130.47
    isobutyl acetate 271.13
    tetrachloromethane 147.02
    n-pentyl acetate 263.88
    transcutol 487.76
    n-heptanol 113.52
    ethylbenzene 357.92
    MIBK 262.67
    2-propoxyethanol 315.93
    tert-butanol 100.06
    MTBE 414.57
    2-butoxyethanol 179.77
    propionic acid 69.99
    o-xylene 280.63
    formic acid 10.76
    diethyl ether 541.8
    m-xylene 305.53
    p-xylene 398.94
    chlorobenzene 327.76
    dimethyl carbonate 172.21
    n-octane 71.9
    formamide 23.89
    cyclopentanone 808.04
    2-pentanone 306.11
    anisole 503.57
    cyclopentyl methyl ether 800.92
    gamma-butyrolactone 632.85
    1-methoxy-2-propanol 117.4
    pyridine 549.73
    3-pentanone 378.58
    furfural 385.13
    n-dodecane 38.7
    diethylene glycol 107.93
    diisopropyl ether 251.21
    tert-amyl alcohol 124.69
    acetylacetone 340.56
    n-hexadecane 47.37
    acetophenone 313.64
    methyl propionate 241.42
    isopentyl acetate 493.84
    trichloroethylene 922.92
    n-nonanol 109.52
    cyclohexanol 146.14
    benzyl alcohol 140.12
    2-ethylhexanol 229.0
    isooctanol 106.69
    dipropyl ether 525.28
    1,2-dichlorobenzene 324.26
    ethyl lactate 76.8
    propylene carbonate 318.76
    n-methylformamide 93.23
    2-pentanol 86.35
    n-pentane 118.78
    1-propoxy-2-propanol 223.78
    1-methoxy-2-propyl acetate 365.62
    2-(2-methoxypropoxy) propanol 196.89
    mesitylene 231.21
    ε-caprolactone 501.16
    p-cymene 185.44
    epichlorohydrin 874.43
    1,1,1-trichloroethane 576.68
    2-aminoethanol 21.93
    morpholine-4-carbaldehyde 551.4
    sulfolane 596.38
    2,2,4-trimethylpentane 85.62
    2-methyltetrahydrofuran 955.25
    n-hexyl acetate 390.68
    isooctane 73.41
    2-(2-butoxyethoxy)ethanol 240.34
    sec-butyl acetate 247.56
    tert-butyl acetate 343.64
    decalin 194.19
    glycerin 21.09
    diglyme 571.57
    acrylic acid 62.44
    isopropyl myristate 194.66
    n-butyric acid 113.13
    acetyl acetate 211.2
    di(2-ethylhexyl) phthalate 128.13
    ethyl propionate 279.62
    nitromethane 175.62
    1,2-diethoxyethane 526.56
    benzonitrile 213.53
    trioctyl phosphate 97.49
    1-bromopropane 459.69
    gamma-valerolactone 715.71
    n-decanol 85.84
    triethyl phosphate 200.87
    4-methyl-2-pentanol 88.76
    propionitrile 187.59
    vinylene carbonate 263.69
    1,1,2-trichlorotrifluoroethane 233.75
    DMS 357.15
    cumene 246.74
    2-octanol 87.39
    2-hexanone 363.42
    octyl acetate 204.31
    limonene 286.24
    1,2-dimethoxyethane 576.62
    ethyl orthosilicate 218.54
    tributyl phosphate 136.74
    diacetone alcohol 195.77
    N,N-dimethylaniline 373.31
    acrylonitrile 185.37
    aniline 195.51
    1,3-propanediol 41.59
    bromobenzene 433.97
    dibromomethane 494.2
    1,1,2,2-tetrachloroethane 736.9
    2-methyl-cyclohexyl acetate 353.19
    tetrabutyl urea 177.69
    diisobutyl methanol 148.36
    2-phenylethanol 242.8
    styrene 353.68
    dioctyl adipate 216.04
    dimethyl sulfate 223.41
    ethyl butyrate 339.2
    methyl lactate 62.72
    butyl lactate 121.74
    diethyl carbonate 229.12
    propanediol butyl ether 90.2
    triethyl orthoformate 274.41
    p-tert-butyltoluene 192.82
    methyl 4-tert-butylbenzoate 257.59
    morpholine 739.29
    tert-butylamine 107.46
    n-dodecanol 72.13
    dimethoxymethane 396.06
    ethylene carbonate 250.44
    cyrene 191.03
    2-ethoxyethyl acetate 312.66
    2-ethylhexyl acetate 495.11
    1,2,4-trichlorobenzene 385.34
    4-methylpyridine 514.45
    dibutyl ether 396.13
    2,6-dimethyl-4-heptanol 148.36
    DEF 400.08
    dimethyl isosorbide 459.07
    tetrachloroethylene 433.0
    eugenol 211.87
    triacetin 230.17
    span 80 150.06
    1,4-butanediol 23.67
    1,1-dichloroethane 423.05
    2-methyl-1-pentanol 137.5
    methyl formate 99.51
    2-methyl-1-butanol 110.86
    n-decane 67.96
    butyronitrile 185.37
    3,7-dimethyl-1-octanol 139.25
    1-chlorooctane 209.91
    1-chlorotetradecane 87.75
    n-nonane 74.81
    undecane 49.1
    tert-butylcyclohexane 184.65
    cyclooctane 150.89
    cyclopentanol 142.27
    tetrahydropyran 974.16
    tert-amyl methyl ether 405.4
    2,5,8-trioxanonane 354.03
    1-hexene 528.18
    2-isopropoxyethanol 133.79
    2,2,2-trifluoroethanol 30.65
    methyl butyrate 306.78

    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