2,3,4-Trimethylhexane

Overview IFRA Request a quote

  • Identifiers

    CAS number
    921-47-1

    Molecular formula
    C9H20

    SMILES
    CCC(C)C(C)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 45.9%
    Herbal 42.44%
    Fresh 41.52%
    Camphoreous 32.06%
    Pine 31.74%
    Citrus 30.79%
    Green 30.66%
    Spicy 28.66%
    Mint 27.5%
    Oily 26.31%

     

    Flavor
    Fresh 24.04%
    Alkane 23.43%
    Gasoline 21.32%
    Citrus 21.2%
    Yeasty 20.69%
    Delicate 20.61%
    Bloody 20.53%
    Leathery 20.43%
    Glue 20.15%
    Skunky 19.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    10.34 (weak base)

    Molecular weight
    128.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    134°C

    Flash point

    • 25.61 ˚C est.

  • Synonyms

    • 2,3,4-TRIMETHYLHEXANE
    • Hexane, 2,3,4-trimethyl-
    • EINECS 213-066-2
    • DTXSID50870795
    • RefChem:81339
    • Hexane, 2,3,4trimethyl
    • DTXCID20818487
    • 213-066-2
    • RUTNOQHQISEBGT-UHFFFAOYSA-N
    • 921-47-1
    • 2,3,4-trimethyl-hexane
    • SCHEMBL232595
    • SCHEMBL232596
    • SCHEMBL1140019
    • SCHEMBL1289712
    • SCHEMBL1771907
    • SCHEMBL4452909
    • SCHEMBL4620572
    • SCHEMBL5987198
    • SCHEMBL15910517
    • AKOS006242755
    • NS00010714
    • Q5651190
    • 921-47-1

  • Applications

    2,3,4-Trimethylhexane (CAS 921-47-1) is a branched C9 hydrocarbon primarily used as a non-polar solvent and diluent in industrial formulations. It serves as a processing solvent in coatings, inks, and adhesives, providing solvency for hydrocarbon-based resins. It may be present as a component of gasoline and other fuel blends, contributing to volatility characteristics and compatibility with engine fuel systems. In polymer processing, it can act as a diluent or carrier solvent during blending and casting. Additionally, it is used as an analytical reference standard for gas chromatography methods. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 454.76
    methanol 232.76
    isopropanol 570.05
    water 0.07
    ethyl acetate 829.62
    n-propanol 582.34
    acetone 600.2
    n-butanol 781.99
    acetonitrile 444.7
    DMF 341.13
    toluene 752.6
    isobutanol 572.89
    1,4-dioxane 1517.96
    methyl acetate 598.8
    THF 2721.56
    2-butanone 865.84
    n-pentanol 538.18
    sec-butanol 764.46
    n-hexane 1675.42
    ethylene glycol 25.25
    NMP 642.8
    cyclohexane 1536.22
    DMSO 334.03
    n-butyl acetate 2622.48
    n-octanol 750.99
    chloroform 1536.85
    n-propyl acetate 805.38
    acetic acid 178.73
    dichloromethane 1156.83
    cyclohexanone 1528.14
    propylene glycol 69.06
    isopropyl acetate 709.35
    DMAc 385.24
    2-ethoxyethanol 359.42
    isopentanol 831.88
    n-heptane 2213.05
    ethyl formate 340.52
    1,2-dichloroethane 895.98
    n-hexanol 1788.64
    2-methoxyethanol 409.84
    isobutyl acetate 619.14
    tetrachloromethane 695.1
    n-pentyl acetate 899.29
    transcutol 1332.09
    n-heptanol 767.11
    ethylbenzene 484.87
    MIBK 680.16
    2-propoxyethanol 1185.48
    tert-butanol 1053.28
    MTBE 1931.11
    2-butoxyethanol 681.44
    propionic acid 253.76
    o-xylene 521.73
    formic acid 21.77
    diethyl ether 1692.35
    m-xylene 565.8
    p-xylene 581.12
    chlorobenzene 675.87
    dimethyl carbonate 110.95
    n-octane 634.63
    formamide 32.15
    cyclopentanone 1279.55
    2-pentanone 868.17
    anisole 549.41
    cyclopentyl methyl ether 1688.82
    gamma-butyrolactone 980.23
    1-methoxy-2-propanol 450.91
    pyridine 917.13
    3-pentanone 731.44
    furfural 586.68
    n-dodecane 290.15
    diethylene glycol 290.6
    diisopropyl ether 944.84
    tert-amyl alcohol 1098.34
    acetylacetone 552.37
    n-hexadecane 333.78
    acetophenone 392.63
    methyl propionate 475.87
    isopentyl acetate 2002.59
    trichloroethylene 1159.8
    n-nonanol 669.36
    cyclohexanol 1009.41
    benzyl alcohol 269.57
    2-ethylhexanol 1867.1
    isooctanol 709.33
    dipropyl ether 2883.33
    1,2-dichlorobenzene 622.74
    ethyl lactate 190.97
    propylene carbonate 633.83
    n-methylformamide 147.88
    2-pentanol 760.25
    n-pentane 1047.98
    1-propoxy-2-propanol 1460.5
    1-methoxy-2-propyl acetate 950.58
    2-(2-methoxypropoxy) propanol 495.86
    mesitylene 482.56
    ε-caprolactone 1232.81
    p-cymene 713.4
    epichlorohydrin 1155.87
    1,1,1-trichloroethane 1342.2
    2-aminoethanol 91.63
    morpholine-4-carbaldehyde 611.45
    sulfolane 945.94
    2,2,4-trimethylpentane 513.33
    2-methyltetrahydrofuran 2510.6
    n-hexyl acetate 1161.91
    isooctane 481.65
    2-(2-butoxyethoxy)ethanol 699.85
    sec-butyl acetate 611.03
    tert-butyl acetate 900.44
    decalin 643.42
    glycerin 73.19
    diglyme 1144.16
    acrylic acid 134.32
    isopropyl myristate 576.87
    n-butyric acid 657.35
    acetyl acetate 370.3
    di(2-ethylhexyl) phthalate 286.53
    ethyl propionate 650.26
    nitromethane 255.33
    1,2-diethoxyethane 1494.73
    benzonitrile 512.3
    trioctyl phosphate 315.63
    1-bromopropane 1411.53
    gamma-valerolactone 1098.87
    n-decanol 523.43
    triethyl phosphate 460.7
    4-methyl-2-pentanol 580.45
    propionitrile 641.23
    vinylene carbonate 427.97
    1,1,2-trichlorotrifluoroethane 429.07
    DMS 364.67
    cumene 408.38
    2-octanol 652.68
    2-hexanone 929.98
    octyl acetate 620.18
    limonene 1473.1
    1,2-dimethoxyethane 1087.65
    ethyl orthosilicate 545.69
    tributyl phosphate 380.61
    diacetone alcohol 603.6
    N,N-dimethylaniline 406.12
    acrylonitrile 406.26
    aniline 488.96
    1,3-propanediol 206.39
    bromobenzene 835.53
    dibromomethane 1206.8
    1,1,2,2-tetrachloroethane 1111.5
    2-methyl-cyclohexyl acetate 973.32
    tetrabutyl urea 437.4
    diisobutyl methanol 1132.87
    2-phenylethanol 607.74
    styrene 502.57
    dioctyl adipate 495.52
    dimethyl sulfate 154.57
    ethyl butyrate 1488.89
    methyl lactate 126.47
    butyl lactate 455.92
    diethyl carbonate 705.02
    propanediol butyl ether 363.7
    triethyl orthoformate 1107.56
    p-tert-butyltoluene 721.04
    methyl 4-tert-butylbenzoate 498.31
    morpholine 1496.08
    tert-butylamine 1122.42
    n-dodecanol 425.73
    dimethoxymethane 421.77
    ethylene carbonate 462.71
    cyrene 307.03
    2-ethoxyethyl acetate 681.36
    2-ethylhexyl acetate 1917.42
    1,2,4-trichlorobenzene 609.6
    4-methylpyridine 1015.45
    dibutyl ether 1889.78
    2,6-dimethyl-4-heptanol 1132.87
    DEF 758.11
    dimethyl isosorbide 924.47
    tetrachloroethylene 780.38
    eugenol 371.85
    triacetin 460.54
    span 80 539.77
    1,4-butanediol 85.05
    1,1-dichloroethane 1127.87
    2-methyl-1-pentanol 627.45
    methyl formate 119.06
    2-methyl-1-butanol 784.54
    n-decane 570.7
    butyronitrile 952.96
    3,7-dimethyl-1-octanol 948.33
    1-chlorooctane 989.52
    1-chlorotetradecane 382.47
    n-nonane 686.86
    undecane 384.64
    tert-butylcyclohexane 692.83
    cyclooctane 798.51
    cyclopentanol 802.47
    tetrahydropyran 2564.95
    tert-amyl methyl ether 1381.03
    2,5,8-trioxanonane 694.29
    1-hexene 1953.19
    2-isopropoxyethanol 387.66
    2,2,2-trifluoroethanol 50.16
    methyl butyrate 821.02

    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