1,3,6-Trimethylnaphthalene

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  • Identifiers

    CAS number
    3031-08-1

    Molecular formula
    C13H14

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 61.13%
    Floral 56.93%
    Animal 42.37%
    Green 39.98%
    Leathery 39.89%
    Phenolic 35.02%
    Earthy 33.4%
    Dry 31.59%
    Sweet 31.39%
    Tobacco 30.68%

     

    Flavor
    Plastic 31.63%
    Phenolic 26.24%
    Medicinal 24.61%
    Leather 23.16%
    Naphthyl 22.63%
    Camphor 22.33%
    Fecal 22.16%
    Flat 21.95%
    Guaiacol 21.57%
    Indole 20.51%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    8.01 (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

    • 117.66 ˚C est.

  • Synonyms

    • 1,3,6-TRIMETHYLNAPHTHALENE
    • UKN0OLK7RS
    • 3031-08-1
    • DTXSID00184399
    • RefChem:1052627
    • DTXCID60106890
    • 221-205-3
    • Naphthalene, 1,3,6-trimethyl-
    • EINECS 221-205-3
    • UNII-UKN0OLK7RS
    • SCHEMBL8743890
    • AKOS006279702
    • NS00047082
    • Q27291120
    • 3031-08-1

  • Applications

    1,3,6-Trimethylnaphthalene (CAS 3031-08-1) is a substituted polycyclic aromatic hydrocarbon commonly used as an intermediate in fragrance chemistry and the synthesis of other aromatic fine chemicals. It is often employed as a building block for fragrance ingredients and polyaromatic derivatives, enabling tuning of odor profiles and physicochemical properties. It also functions as a high-boiling aromatic solvent or processing aid in coatings, inks, and adhesives formulations. As a rigid aryl core, it serves as a precursor for specialty polymers or advanced aromatic compounds used in electronics or optoelectronic materials. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 439.81
    methanol 291.82
    isopropanol 239.11
    water 0.04
    ethyl acetate 1612.22
    n-propanol 386.31
    acetone 1661.16
    n-butanol 428.05
    acetonitrile 877.79
    DMF 1317.47
    toluene 1696.3
    isobutanol 245.71
    1,4-dioxane 3839.7
    methyl acetate 1071.04
    THF 6577.2
    2-butanone 1336.85
    n-pentanol 293.01
    sec-butanol 241.54
    n-hexane 902.25
    ethylene glycol 15.75
    NMP 1173.92
    cyclohexane 1016.56
    DMSO 492.59
    n-butyl acetate 2740.99
    n-octanol 343.43
    chloroform 2011.59
    n-propyl acetate 987.25
    acetic acid 182.92
    dichloromethane 2968.15
    cyclohexanone 2550.57
    propylene glycol 24.6
    isopropyl acetate 820.08
    DMAc 708.82
    2-ethoxyethanol 290.08
    isopentanol 296.13
    n-heptane 1368.73
    ethyl formate 800.94
    1,2-dichloroethane 2092.08
    n-hexanol 1058.16
    2-methoxyethanol 454.03
    isobutyl acetate 624.48
    tetrachloromethane 380.77
    n-pentyl acetate 763.76
    transcutol 960.11
    n-heptanol 329.57
    ethylbenzene 783.54
    MIBK 704.64
    2-propoxyethanol 998.42
    tert-butanol 296.57
    MTBE 896.44
    2-butoxyethanol 353.16
    propionic acid 190.98
    o-xylene 600.26
    formic acid 21.91
    diethyl ether 2815.41
    m-xylene 875.74
    p-xylene 889.43
    chlorobenzene 1081.16
    dimethyl carbonate 388.03
    n-octane 303.15
    formamide 76.7
    cyclopentanone 2903.01
    2-pentanone 1538.2
    anisole 983.21
    cyclopentyl methyl ether 2856.3
    gamma-butyrolactone 2303.7
    1-methoxy-2-propanol 336.0
    pyridine 2292.47
    3-pentanone 1259.25
    furfural 952.5
    n-dodecane 142.99
    diethylene glycol 191.44
    diisopropyl ether 609.92
    tert-amyl alcohol 243.3
    acetylacetone 1076.6
    n-hexadecane 174.25
    acetophenone 565.05
    methyl propionate 1058.6
    isopentyl acetate 1580.2
    trichloroethylene 2493.15
    n-nonanol 314.44
    cyclohexanol 543.06
    benzyl alcohol 305.21
    2-ethylhexanol 926.08
    isooctanol 248.96
    dipropyl ether 3346.37
    1,2-dichlorobenzene 648.3
    ethyl lactate 144.77
    propylene carbonate 926.44
    n-methylformamide 427.9
    2-pentanol 279.36
    n-pentane 508.4
    1-propoxy-2-propanol 764.11
    1-methoxy-2-propyl acetate 1070.86
    2-(2-methoxypropoxy) propanol 279.43
    mesitylene 462.86
    ε-caprolactone 1591.78
    p-cymene 581.6
    epichlorohydrin 2601.28
    1,1,1-trichloroethane 1284.62
    2-aminoethanol 50.37
    morpholine-4-carbaldehyde 1329.98
    sulfolane 1086.24
    2,2,4-trimethylpentane 115.46
    2-methyltetrahydrofuran 3738.16
    n-hexyl acetate 1014.57
    isooctane 118.06
    2-(2-butoxyethoxy)ethanol 433.33
    sec-butyl acetate 571.39
    tert-butyl acetate 720.6
    decalin 354.61
    glycerin 26.74
    diglyme 1141.81
    acrylic acid 116.96
    isopropyl myristate 399.99
    n-butyric acid 447.73
    acetyl acetate 608.17
    di(2-ethylhexyl) phthalate 197.57
    ethyl propionate 879.01
    nitromethane 609.93
    1,2-diethoxyethane 1902.27
    benzonitrile 624.63
    trioctyl phosphate 181.57
    1-bromopropane 1759.2
    gamma-valerolactone 2292.86
    n-decanol 247.59
    triethyl phosphate 323.29
    4-methyl-2-pentanol 169.49
    propionitrile 815.87
    vinylene carbonate 721.74
    1,1,2-trichlorotrifluoroethane 304.24
    DMS 605.65
    cumene 432.31
    2-octanol 241.39
    2-hexanone 1067.64
    octyl acetate 486.24
    limonene 1004.7
    1,2-dimethoxyethane 1659.14
    ethyl orthosilicate 343.83
    tributyl phosphate 230.64
    diacetone alcohol 359.23
    N,N-dimethylaniline 568.81
    acrylonitrile 665.17
    aniline 613.48
    1,3-propanediol 121.1
    bromobenzene 1401.7
    dibromomethane 2156.97
    1,1,2,2-tetrachloroethane 1402.55
    2-methyl-cyclohexyl acetate 691.12
    tetrabutyl urea 341.04
    diisobutyl methanol 367.82
    2-phenylethanol 570.82
    styrene 882.45
    dioctyl adipate 422.52
    dimethyl sulfate 299.68
    ethyl butyrate 1625.69
    methyl lactate 114.24
    butyl lactate 225.11
    diethyl carbonate 689.07
    propanediol butyl ether 165.61
    triethyl orthoformate 756.18
    p-tert-butyltoluene 508.5
    methyl 4-tert-butylbenzoate 375.83
    morpholine 3251.76
    tert-butylamine 291.75
    n-dodecanol 203.57
    dimethoxymethane 1695.9
    ethylene carbonate 739.11
    cyrene 270.03
    2-ethoxyethyl acetate 788.57
    2-ethylhexyl acetate 1532.46
    1,2,4-trichlorobenzene 614.06
    4-methylpyridine 2110.15
    dibutyl ether 1371.39
    2,6-dimethyl-4-heptanol 367.82
    DEF 1475.95
    dimethyl isosorbide 854.55
    tetrachloroethylene 922.99
    eugenol 287.99
    triacetin 419.8
    span 80 278.34
    1,4-butanediol 45.78
    1,1-dichloroethane 1532.13
    2-methyl-1-pentanol 259.11
    methyl formate 467.69
    2-methyl-1-butanol 285.69
    n-decane 287.65
    butyronitrile 1085.56
    3,7-dimethyl-1-octanol 311.88
    1-chlorooctane 645.7
    1-chlorotetradecane 246.93
    n-nonane 334.04
    undecane 195.57
    tert-butylcyclohexane 281.77
    cyclooctane 453.33
    cyclopentanol 536.99
    tetrahydropyran 4757.08
    tert-amyl methyl ether 691.65
    2,5,8-trioxanonane 593.9
    1-hexene 1556.68
    2-isopropoxyethanol 237.54
    2,2,2-trifluoroethanol 41.17
    methyl butyrate 1084.58

    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