3,3,4-Trimethylhexane

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  • Identifiers

    CAS number
    16747-31-2

    Molecular formula
    C9H20

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 46.26%
    Fresh 38.37%
    Camphoreous 36.27%
    Herbal 33.62%
    Pine 32.52%
    Citrus 27.21%
    Dry 25.85%
    Terpenic 25.7%
    Gassy 24.92%
    Sweet 24.91%

     

    Flavor
    Alkane 35.89%
    Gasoline 26.25%
    Woody 24.25%
    Camphor 22.49%
    Pungent 21.0%
    Rotten 20.23%
    Bloody 19.26%
    Skunky 19.1%
    Leathery 19.05%
    Glue 18.95%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    10.17 (weak base)

    Molecular weight
    128.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    135°C

    Flash point

    • 19.2 ˚C est.

  • Synonyms

    • 3,3,4-TRIMETHYLHEXANE
    • Hexane, 3,3,4-trimethyl-
    • EINECS 240-810-3
    • DTXSID10871263
    • RefChem:90747
    • DTXCID90818934
    • 240-810-3
    • ARWOOWBJJKVYOV-UHFFFAOYSA-N
    • 16747-31-2
    • 3,3,4-trimethyl-hexane
    • SCHEMBL230893
    • SCHEMBL230943
    • SCHEMBL582409
    • SCHEMBL4619574
    • SCHEMBL4621554
    • SCHEMBL5985245
    • SCHEMBL10496854
    • SCHEMBL10496933
    • SCHEMBL10743592
    • HEXANE,3,3,4-TRIMETHYL-
    • AKOS006272963
    • NS00052374
    • Q5651891
    • 16747-31-2

  • Applications

    3,3,4-Trimethylhexane (CAS 16747-31-2) is a nonpolar hydrocarbon commonly used as a solvent and diluent in various industrial formulations. It functions as a processing solvent in coatings, inks, and adhesives; as a cleaning and degreasing solvent in metalworking, electronics, and equipment maintenance; as a diluent or carrier solvent in polymer and plastics manufacturing; and may be blended into hydrocarbon solvent systems for general industrial formulations. It can also serve as a reference or calibration standard in analytical chemistry and chromatography, subject to formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 374.19
    methanol 217.15
    isopropanol 426.13
    water 0.12
    ethyl acetate 735.04
    n-propanol 455.62
    acetone 429.61
    n-butanol 610.86
    acetonitrile 338.75
    DMF 317.13
    toluene 659.6
    isobutanol 427.98
    1,4-dioxane 1177.32
    methyl acetate 496.27
    THF 2033.32
    2-butanone 676.68
    n-pentanol 429.39
    sec-butanol 564.59
    n-hexane 1105.78
    ethylene glycol 24.02
    NMP 523.28
    cyclohexane 1044.01
    DMSO 251.2
    n-butyl acetate 1966.09
    n-octanol 672.91
    chloroform 1172.6
    n-propyl acetate 620.21
    acetic acid 139.94
    dichloromethane 878.93
    cyclohexanone 1092.21
    propylene glycol 65.33
    isopropyl acetate 662.08
    DMAc 385.35
    2-ethoxyethanol 306.14
    isopentanol 671.86
    n-heptane 1536.86
    ethyl formate 276.52
    1,2-dichloroethane 680.56
    n-hexanol 1506.67
    2-methoxyethanol 359.64
    isobutyl acetate 558.91
    tetrachloromethane 531.86
    n-pentyl acetate 754.04
    transcutol 1242.32
    n-heptanol 683.14
    ethylbenzene 435.87
    MIBK 605.99
    2-propoxyethanol 1019.71
    tert-butanol 821.63
    MTBE 1519.96
    2-butoxyethanol 590.55
    propionic acid 209.32
    o-xylene 484.2
    formic acid 22.28
    diethyl ether 1256.2
    m-xylene 526.32
    p-xylene 543.82
    chlorobenzene 558.68
    dimethyl carbonate 125.44
    n-octane 475.56
    formamide 35.08
    cyclopentanone 991.94
    2-pentanone 690.46
    anisole 540.74
    cyclopentyl methyl ether 1384.59
    gamma-butyrolactone 752.48
    1-methoxy-2-propanol 424.11
    pyridine 705.26
    3-pentanone 608.74
    furfural 480.35
    n-dodecane 248.95
    diethylene glycol 279.81
    diisopropyl ether 835.66
    tert-amyl alcohol 866.25
    acetylacetone 481.13
    n-hexadecane 281.65
    acetophenone 374.04
    methyl propionate 450.95
    isopentyl acetate 1615.38
    trichloroethylene 907.57
    n-nonanol 626.41
    cyclohexanol 733.01
    benzyl alcohol 263.37
    2-ethylhexanol 1569.2
    isooctanol 631.11
    dipropyl ether 2222.38
    1,2-dichlorobenzene 552.81
    ethyl lactate 179.2
    propylene carbonate 540.4
    n-methylformamide 132.8
    2-pentanol 619.74
    n-pentane 706.49
    1-propoxy-2-propanol 1186.85
    1-methoxy-2-propyl acetate 893.78
    2-(2-methoxypropoxy) propanol 530.1
    mesitylene 460.92
    ε-caprolactone 968.34
    p-cymene 653.73
    epichlorohydrin 887.95
    1,1,1-trichloroethane 1064.85
    2-aminoethanol 89.29
    morpholine-4-carbaldehyde 545.08
    sulfolane 735.02
    2,2,4-trimethylpentane 415.04
    2-methyltetrahydrofuran 1844.24
    n-hexyl acetate 1000.58
    isooctane 419.08
    2-(2-butoxyethoxy)ethanol 695.62
    sec-butyl acetate 565.23
    tert-butyl acetate 863.43
    decalin 532.59
    glycerin 71.98
    diglyme 1046.85
    acrylic acid 115.7
    isopropyl myristate 542.49
    n-butyric acid 541.34
    acetyl acetate 342.8
    di(2-ethylhexyl) phthalate 287.71
    ethyl propionate 582.59
    nitromethane 206.09
    1,2-diethoxyethane 1258.61
    benzonitrile 423.96
    trioctyl phosphate 291.83
    1-bromopropane 1068.53
    gamma-valerolactone 866.51
    n-decanol 490.52
    triethyl phosphate 445.36
    4-methyl-2-pentanol 542.21
    propionitrile 529.76
    vinylene carbonate 368.43
    1,1,2-trichlorotrifluoroethane 352.53
    DMS 369.76
    cumene 382.91
    2-octanol 554.33
    2-hexanone 719.5
    octyl acetate 567.49
    limonene 1225.89
    1,2-dimethoxyethane 867.89
    ethyl orthosilicate 528.63
    tributyl phosphate 352.34
    diacetone alcohol 558.5
    N,N-dimethylaniline 424.2
    acrylonitrile 350.8
    aniline 437.18
    1,3-propanediol 180.46
    bromobenzene 705.86
    dibromomethane 849.31
    1,1,2,2-tetrachloroethane 884.11
    2-methyl-cyclohexyl acetate 886.9
    tetrabutyl urea 389.87
    diisobutyl methanol 934.3
    2-phenylethanol 615.11
    styrene 461.75
    dioctyl adipate 487.38
    dimethyl sulfate 153.69
    ethyl butyrate 1270.18
    methyl lactate 130.05
    butyl lactate 394.17
    diethyl carbonate 634.64
    propanediol butyl ether 344.97
    triethyl orthoformate 989.45
    p-tert-butyltoluene 681.0
    methyl 4-tert-butylbenzoate 516.31
    morpholine 1155.78
    tert-butylamine 897.98
    n-dodecanol 399.7
    dimethoxymethane 405.38
    ethylene carbonate 388.43
    cyrene 301.29
    2-ethoxyethyl acetate 601.04
    2-ethylhexyl acetate 1553.37
    1,2,4-trichlorobenzene 539.85
    4-methylpyridine 815.62
    dibutyl ether 1448.97
    2,6-dimethyl-4-heptanol 934.3
    DEF 633.85
    dimethyl isosorbide 920.39
    tetrachloroethylene 614.58
    eugenol 381.53
    triacetin 466.16
    span 80 548.0
    1,4-butanediol 75.63
    1,1-dichloroethane 850.2
    2-methyl-1-pentanol 509.75
    methyl formate 100.84
    2-methyl-1-butanol 620.85
    n-decane 464.13
    butyronitrile 745.03
    3,7-dimethyl-1-octanol 860.11
    1-chlorooctane 812.57
    1-chlorotetradecane 338.41
    n-nonane 532.68
    undecane 321.94
    tert-butylcyclohexane 592.43
    cyclooctane 593.32
    cyclopentanol 581.74
    tetrahydropyran 1816.1
    tert-amyl methyl ether 1181.22
    2,5,8-trioxanonane 679.65
    1-hexene 1380.57
    2-isopropoxyethanol 351.44
    2,2,2-trifluoroethanol 45.63
    methyl butyrate 688.26

    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