1,6,7-Trimethylnaphthalene

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  • Identifiers

    CAS number
    2245-38-7

    Molecular formula
    C13H14

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

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Woody 47.88%
    Leathery 41.15%
    Floral 40.42%
    Animal 40.25%
    Phenolic 39.71%
    Earthy 34.41%
    Spicy 31.29%
    Musty 31.12%
    Dry 29.57%
    Medicinal 29.07%

     

    Flavor
    Plastic 30.83%
    Phenolic 29.58%
    Medicinal 27.97%
    Naphthyl 24.9%
    Camphor 23.21%
    Guaiacol 22.67%
    Fecal 22.65%
    Flat 22.55%
    Animal 21.59%
    Very strong 21.06%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.78 (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

    • 117.33 ˚C est.

  • Synonyms

    • 1,6,7-TRIMETHYLNAPHTHALENE
    • 2245-38-7
    • 2,3,5-Trimethylnaphthalene
    • Naphthalene, 1,6,7-trimethyl-
    • Naphthalene, 2,3,5-trimethyl-
    • UNII-4WC055TBJ9
    • 4WC055TBJ9
    • EINECS 218-833-5
    • NSC 89511
    • NSC-89511
    • AI3-28792
    • DTXSID7062291
    • 2,3,5-Trimethylnaphthalene 10 microg/mL in Cyclohexane
    • NSC89511
    • MFCD00044834
    • 2,5-Trimethylnaphthalene
    • Naphthalene,3,5-trimethyl-
    • Naphthalene,6,7-trimethyl-
    • DTXCID1036703
    • CHEBI:89809
    • AKOS006228565
    • Naphthalene, 1,6,7-trimethyl-(8CI)
    • AS-58800
    • DB-045926
    • CS-0320661
    • NS00027190
    • T0772
    • Naphthalene, 1,6,7-trimethyl-(8CI)(9CI)
    • D78423
    • Q27161997
    • 218-833-5

  • Applications

    1,6,7-Trimethylnaphthalene (CAS 2245-38-7) is used as a building block and processing aid across several industries: in perfumery/fragrance, it may serve as an odorant component or a fragrance intermediate; in polymers/plastics, it can function as a building block for specialty polymers or resins; in coatings/inks, it can act as a non-polar solvent or formulation additive for paints and printed inks; in industrial manufacturing, it is commonly evaluated as an intermediate in the synthesis of other specialty chemicals; and in cleaning/household formulations, it may be employed as a solvent or odorant component. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 135.0
    methanol 54.56
    isopropanol 112.33
    water 0.06
    ethyl acetate 789.65
    n-propanol 157.46
    acetone 763.92
    n-butanol 167.25
    acetonitrile 395.59
    DMF 823.22
    toluene 852.99
    isobutanol 117.99
    1,4-dioxane 1630.83
    methyl acetate 647.42
    THF 2150.01
    2-butanone 860.91
    n-pentanol 143.82
    sec-butanol 140.19
    n-hexane 426.41
    ethylene glycol 8.63
    NMP 578.09
    cyclohexane 342.28
    DMSO 257.82
    n-butyl acetate 1836.48
    n-octanol 246.24
    chloroform 1271.92
    n-propyl acetate 640.28
    acetic acid 71.99
    dichloromethane 1871.79
    cyclohexanone 1215.35
    propylene glycol 15.17
    isopropyl acetate 486.26
    DMAc 532.64
    2-ethoxyethanol 155.94
    isopentanol 141.07
    n-heptane 682.87
    ethyl formate 419.32
    1,2-dichloroethane 1386.42
    n-hexanol 453.89
    2-methoxyethanol 185.4
    isobutyl acetate 506.03
    tetrachloromethane 341.4
    n-pentyl acetate 595.82
    transcutol 529.07
    n-heptanol 221.7
    ethylbenzene 708.57
    MIBK 421.39
    2-propoxyethanol 424.78
    tert-butanol 177.79
    MTBE 554.78
    2-butoxyethanol 235.22
    propionic acid 119.19
    o-xylene 493.65
    formic acid 7.5
    diethyl ether 1084.88
    m-xylene 542.05
    p-xylene 834.13
    chlorobenzene 622.26
    dimethyl carbonate 262.89
    n-octane 234.85
    formamide 36.22
    cyclopentanone 1457.08
    2-pentanone 756.59
    anisole 758.07
    cyclopentyl methyl ether 1005.88
    gamma-butyrolactone 1146.38
    1-methoxy-2-propanol 157.99
    pyridine 1253.81
    3-pentanone 725.18
    furfural 597.55
    n-dodecane 118.41
    diethylene glycol 93.34
    diisopropyl ether 338.26
    tert-amyl alcohol 176.41
    acetylacetone 607.23
    n-hexadecane 142.56
    acetophenone 531.76
    methyl propionate 546.68
    isopentyl acetate 1161.74
    trichloroethylene 1756.78
    n-nonanol 231.55
    cyclohexanol 211.65
    benzyl alcohol 209.78
    2-ethylhexanol 468.62
    isooctanol 179.49
    dipropyl ether 1697.47
    1,2-dichlorobenzene 522.43
    ethyl lactate 115.47
    propylene carbonate 516.9
    n-methylformamide 221.94
    2-pentanol 142.1
    n-pentane 186.64
    1-propoxy-2-propanol 389.46
    1-methoxy-2-propyl acetate 704.18
    2-(2-methoxypropoxy) propanol 234.22
    mesitylene 353.38
    ε-caprolactone 862.35
    p-cymene 504.62
    epichlorohydrin 1351.67
    1,1,1-trichloroethane 1045.65
    2-aminoethanol 23.92
    morpholine-4-carbaldehyde 722.65
    sulfolane 645.22
    2,2,4-trimethylpentane 79.05
    2-methyltetrahydrofuran 1444.93
    n-hexyl acetate 712.78
    isooctane 67.51
    2-(2-butoxyethoxy)ethanol 289.19
    sec-butyl acetate 440.41
    tert-butyl acetate 495.48
    decalin 227.62
    glycerin 16.01
    diglyme 762.46
    acrylic acid 75.82
    isopropyl myristate 338.04
    n-butyric acid 222.49
    acetyl acetate 384.7
    di(2-ethylhexyl) phthalate 175.77
    ethyl propionate 612.49
    nitromethane 297.61
    1,2-diethoxyethane 1145.16
    benzonitrile 411.62
    trioctyl phosphate 146.07
    1-bromopropane 1016.79
    gamma-valerolactone 1113.55
    n-decanol 193.32
    triethyl phosphate 285.81
    4-methyl-2-pentanol 99.79
    propionitrile 441.42
    vinylene carbonate 483.1
    1,1,2-trichlorotrifluoroethane 212.86
    DMS 479.52
    cumene 449.9
    2-octanol 197.67
    2-hexanone 701.08
    octyl acetate 375.9
    limonene 660.92
    1,2-dimethoxyethane 918.02
    ethyl orthosilicate 291.24
    tributyl phosphate 197.93
    diacetone alcohol 242.99
    N,N-dimethylaniline 546.19
    acrylonitrile 399.2
    aniline 298.11
    1,3-propanediol 56.71
    bromobenzene 841.64
    dibromomethane 1281.51
    1,1,2,2-tetrachloroethane 1032.33
    2-methyl-cyclohexyl acetate 564.22
    tetrabutyl urea 299.74
    diisobutyl methanol 257.22
    2-phenylethanol 380.57
    styrene 701.25
    dioctyl adipate 356.34
    dimethyl sulfate 256.96
    ethyl butyrate 1102.95
    methyl lactate 80.21
    butyl lactate 178.16
    diethyl carbonate 592.05
    propanediol butyl ether 113.92
    triethyl orthoformate 575.8
    p-tert-butyltoluene 460.9
    methyl 4-tert-butylbenzoate 370.67
    morpholine 1224.97
    tert-butylamine 154.72
    n-dodecanol 165.4
    dimethoxymethane 730.4
    ethylene carbonate 454.97
    cyrene 206.53
    2-ethoxyethyl acetate 584.1
    2-ethylhexyl acetate 1165.52
    1,2,4-trichlorobenzene 496.24
    4-methylpyridine 1139.51
    dibutyl ether 902.34
    2,6-dimethyl-4-heptanol 257.22
    DEF 727.99
    dimethyl isosorbide 605.28
    tetrachloroethylene 694.07
    eugenol 271.15
    triacetin 364.78
    span 80 188.96
    1,4-butanediol 26.67
    1,1-dichloroethane 984.56
    2-methyl-1-pentanol 142.34
    methyl formate 233.27
    2-methyl-1-butanol 138.94
    n-decane 218.29
    butyronitrile 508.35
    3,7-dimethyl-1-octanol 231.53
    1-chlorooctane 481.51
    1-chlorotetradecane 198.98
    n-nonane 244.68
    undecane 155.26
    tert-butylcyclohexane 215.99
    cyclooctane 198.6
    cyclopentanol 232.9
    tetrahydropyran 1808.37
    tert-amyl methyl ether 463.33
    2,5,8-trioxanonane 447.56
    1-hexene 819.78
    2-isopropoxyethanol 161.08
    2,2,2-trifluoroethanol 33.33
    methyl butyrate 715.3

    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

Botanical

Name CAS Botanical Proportion
Rhubarb root Rheum palmatum L., fam. Polygonaceae 0.01%