2,3,6-Trimethylnaphthalene

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  • Identifiers

    CAS number
    829-26-5

    Molecular formula
    C13H14

    SMILES
    CC1=CC2=C(C=C1)C=C(C(=C2)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 52.79%
    Floral 46.87%
    Leathery 40.64%
    Animal 40.35%
    Phenolic 38.7%
    Earthy 34.29%
    Spicy 30.95%
    Green 30.13%
    Dry 29.99%
    Tobacco 29.23%

     

    Flavor
    Plastic 32.4%
    Phenolic 28.57%
    Medicinal 27.55%
    Naphthyl 25.05%
    Camphor 22.89%
    Guaiacol 22.7%
    Fecal 22.38%
    Flat 22.14%
    Leather 21.29%
    Animal 20.99%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    8.29 (weak base)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    289°C

    Flash point

    • 121.42 ˚C est.

  • Synonyms

    • 2,3,6-TRIMETHYLNAPHTHALENE
    • 829-26-5
    • Naphthalene, 2,3,6-trimethyl-
    • UNII-0WHV15633Q
    • 0WHV15633Q
    • EINECS 212-588-8
    • NSC 11848
    • NSC-11848
    • AI3-17611
    • DTXSID8061189
    • RefChem:81454
    • Naphthalene, 2,3,6trimethyl
    • DTXCID2048321
    • Naphthalene, 2,3,6-trimethyl-(8CI)
    • Naphthalene, 2,3,6-trimethyl-(8CI)(9CI)
    • 212-588-8
    • InChI=1/C13H14/c1-9-4-5-12-7-10(2)11(3)8-13(12)6-9/h4-8H,1-3H
    • UNBZRJCHIWTUHB-UHFFFAOYSA-N
    • NSC11848
    • 2,6-Trimethylnaphthalene
    • Maybridge1_004328
    • 2,3,6-Trimethylnaphthalin
    • Naphthalene,3,6-trimethyl-
    • SCHEMBL606287
    • SCHEMBL4304565
    • SCHEMBL29595072
    • HMS553M18
    • JFD 03643
    • AKOS006271741
    • DB-239452
    • NS00038227
    • ST45021943
    • Q27231188
    • 829-26-5

  • Applications

    2,3,6-Trimethylnaphthalene (CAS 829-26-5) is regarded as a synthetic building block in the class of polycyclic aromatic compounds, with practical applications mainly in fragrance chemistry and polymers. It may be used as an intermediate in the production of fragrance ingredients and PAH derivatives for the perfumery and personal care sectors; it also serves as a building block for specialty polymers and resins in plastics and coatings. In research and development, it is often considered a precursor for PAH-based materials used in organic electronics; additionally, it may be employed as a calibration reference in analytical methods such as GC-MS under local regulatory frameworks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 49.8
    methanol 22.77
    isopropanol 36.81
    water 0.03
    ethyl acetate 392.8
    n-propanol 57.09
    acetone 252.94
    n-butanol 63.01
    acetonitrile 154.57
    DMF 269.61
    toluene 461.66
    isobutanol 40.46
    1,4-dioxane 870.17
    methyl acetate 324.78
    THF 1096.03
    2-butanone 362.88
    n-pentanol 59.47
    sec-butanol 53.66
    n-hexane 234.29
    ethylene glycol 3.63
    NMP 283.82
    cyclohexane 165.14
    DMSO 101.21
    n-butyl acetate 757.4
    n-octanol 79.32
    chloroform 614.96
    n-propyl acetate 303.91
    acetic acid 32.18
    dichloromethane 764.24
    cyclohexanone 511.28
    propylene glycol 6.72
    isopropyl acetate 252.65
    DMAc 288.19
    2-ethoxyethanol 79.34
    isopentanol 62.09
    n-heptane 218.13
    ethyl formate 133.58
    1,2-dichloroethane 636.15
    n-hexanol 175.98
    2-methoxyethanol 81.96
    isobutyl acetate 256.84
    tetrachloromethane 138.75
    n-pentyl acetate 241.02
    transcutol 390.76
    n-heptanol 75.78
    ethylbenzene 409.57
    MIBK 202.02
    2-propoxyethanol 201.3
    tert-butanol 72.11
    MTBE 296.28
    2-butoxyethanol 106.41
    propionic acid 49.1
    o-xylene 270.64
    formic acid 4.03
    diethyl ether 582.65
    m-xylene 274.45
    p-xylene 442.35
    chlorobenzene 290.64
    dimethyl carbonate 143.07
    n-octane 84.25
    formamide 15.57
    cyclopentanone 620.34
    2-pentanone 300.71
    anisole 499.17
    cyclopentyl methyl ether 485.64
    gamma-butyrolactone 507.81
    1-methoxy-2-propanol 72.26
    pyridine 626.68
    3-pentanone 351.57
    furfural 288.04
    n-dodecane 40.47
    diethylene glycol 47.85
    diisopropyl ether 208.19
    tert-amyl alcohol 83.57
    acetylacetone 325.68
    n-hexadecane 50.18
    acetophenone 315.33
    methyl propionate 258.65
    isopentyl acetate 597.34
    trichloroethylene 858.98
    n-nonanol 83.9
    cyclohexanol 77.72
    benzyl alcohol 116.95
    2-ethylhexanol 201.23
    isooctanol 73.29
    dipropyl ether 810.3
    1,2-dichlorobenzene 271.04
    ethyl lactate 57.11
    propylene carbonate 244.9
    n-methylformamide 65.72
    2-pentanol 56.81
    n-pentane 75.12
    1-propoxy-2-propanol 173.5
    1-methoxy-2-propyl acetate 401.39
    2-(2-methoxypropoxy) propanol 151.92
    mesitylene 199.54
    ε-caprolactone 386.81
    p-cymene 248.69
    epichlorohydrin 648.9
    1,1,1-trichloroethane 509.06
    2-aminoethanol 10.08
    morpholine-4-carbaldehyde 372.79
    sulfolane 305.94
    2,2,4-trimethylpentane 44.37
    2-methyltetrahydrofuran 711.43
    n-hexyl acetate 300.73
    isooctane 34.42
    2-(2-butoxyethoxy)ethanol 174.91
    sec-butyl acetate 259.28
    tert-butyl acetate 302.13
    decalin 137.98
    glycerin 8.2
    diglyme 468.2
    acrylic acid 35.56
    isopropyl myristate 187.18
    n-butyric acid 88.5
    acetyl acetate 228.32
    di(2-ethylhexyl) phthalate 107.61
    ethyl propionate 317.06
    nitromethane 133.9
    1,2-diethoxyethane 665.95
    benzonitrile 181.7
    trioctyl phosphate 72.29
    1-bromopropane 455.25
    gamma-valerolactone 517.87
    n-decanol 69.11
    triethyl phosphate 186.67
    4-methyl-2-pentanol 46.44
    propionitrile 170.59
    vinylene carbonate 213.82
    1,1,2-trichlorotrifluoroethane 124.37
    DMS 288.44
    cumene 263.83
    2-octanol 65.1
    2-hexanone 343.76
    octyl acetate 198.39
    limonene 316.17
    1,2-dimethoxyethane 478.92
    ethyl orthosilicate 198.27
    tributyl phosphate 105.44
    diacetone alcohol 130.71
    N,N-dimethylaniline 351.2
    acrylonitrile 160.1
    aniline 157.33
    1,3-propanediol 22.69
    bromobenzene 426.72
    dibromomethane 548.29
    1,1,2,2-tetrachloroethane 559.45
    2-methyl-cyclohexyl acetate 352.23
    tetrabutyl urea 153.67
    diisobutyl methanol 128.78
    2-phenylethanol 196.9
    styrene 406.09
    dioctyl adipate 213.14
    dimethyl sulfate 138.9
    ethyl butyrate 553.02
    methyl lactate 40.07
    butyl lactate 85.78
    diethyl carbonate 323.85
    propanediol butyl ether 50.53
    triethyl orthoformate 331.19
    p-tert-butyltoluene 238.12
    methyl 4-tert-butylbenzoate 236.02
    morpholine 606.84
    tert-butylamine 68.81
    n-dodecanol 61.43
    dimethoxymethane 308.7
    ethylene carbonate 192.3
    cyrene 127.74
    2-ethoxyethyl acetate 310.23
    2-ethylhexyl acetate 611.13
    1,2,4-trichlorobenzene 293.57
    4-methylpyridine 554.06
    dibutyl ether 433.79
    2,6-dimethyl-4-heptanol 128.78
    DEF 358.15
    dimethyl isosorbide 411.18
    tetrachloroethylene 347.6
    eugenol 165.55
    triacetin 218.44
    span 80 115.89
    1,4-butanediol 10.21
    1,1-dichloroethane 393.45
    2-methyl-1-pentanol 75.56
    methyl formate 70.06
    2-methyl-1-butanol 62.48
    n-decane 75.58
    butyronitrile 170.51
    3,7-dimethyl-1-octanol 105.54
    1-chlorooctane 195.8
    1-chlorotetradecane 88.73
    n-nonane 78.87
    undecane 52.81
    tert-butylcyclohexane 132.65
    cyclooctane 98.06
    cyclopentanol 76.12
    tetrahydropyran 840.13
    tert-amyl methyl ether 271.59
    2,5,8-trioxanonane 310.52
    1-hexene 460.74
    2-isopropoxyethanol 86.43
    2,2,2-trifluoroethanol 16.2
    methyl butyrate 336.68

    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