3-Ethyl-3-methylhexane

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  • Identifiers

    CAS number
    3074-76-8

    Molecular formula
    C9H20

    SMILES
    CCCC(C)(CC)CC

  • Odor profile

    Sweet 38.25%
    Fresh 36.56%
    Gassy 32.54%
    Herbal 29.57%
    Citrus 29.33%
    Ethereal 27.21%
    Woody 24.8%
    Waxy 23.88%
    Oily 23.24%
    Pine 23.08%

    Scent© AI

  • Properties

    XLogP3-AA
    4.7

    Molecular weight
    128.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    136°C

    Flash point est.
    25.62 ˚C

  • Synonyms

    • 3-ETHYL-3-METHYLHEXANE
    • Hexane, 3-ethyl-3-methyl-
    • 3074-76-8
    • 3-Methyl-3-ethylhexane
    • 3-ethyl-3-methyl-hexane
    • DTXSID30184766
    • Q5651950

  • Applications

    3-Ethyl-3-methylhexane (CAS 3074-76-8) is used primarily as a reference standard in analytical and petrochemical work (GC/FID/MS standards, Kovats retention-index calibration, and fingerprinting of branched nonane isomers), as a model compound in combustion and fuel-blending studies to probe branching effects on octane, volatility, and soot tendency, and in thermodynamics and separation science to measure/validate properties such as vapor pressure, density, viscosity, activity coefficients, and vapor-liquid equilibrium; it is also employed as an inert nonpolar medium in laboratory organic/materials experiments, as a teaching specimen for structural isomerism, and as a benchmarking molecule in computational chemistry, while in routine industry it is rarely an end-use product and is mainly used for research, testing, and quality control.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 330.54
    methanol 171.74
    isopropanol 435.52
    water 0.04
    ethyl acetate 848.47
    n-propanol 461.87
    acetone 527.23
    n-butanol 646.87
    acetonitrile 351.77
    DMF 372.92
    toluene 783.74
    isobutanol 464.64
    1,4-dioxane 1397.7
    methyl acetate 581.18
    THF 2421.22
    2-butanone 834.83
    n-pentanol 460.55
    sec-butanol 621.89
    n-hexane 1627.35
    ethylene glycol 20.12
    NMP 664.87
    cyclohexane 1601.98
    DMSO 322.53
    n-butyl acetate 2687.02
    n-octanol 720.73
    chloroform 1407.88
    n-propyl acetate 772.39
    acetic acid 147.61
    dichloromethane 1074.4
    cyclohexanone 1532.95
    propylene glycol 58.13
    isopropyl acetate 774.66
    DMAc 432.18
    2-ethoxyethanol 304.19
    isopentanol 769.44
    n-heptane 2361.52
    ethyl formate 315.05
    1,2-dichloroethane 869.7
    n-hexanol 1697.84
    2-methoxyethanol 378.7
    isobutyl acetate 642.64
    tetrachloromethane 626.22
    n-pentyl acetate 952.03
    transcutol 1291.08
    n-heptanol 737.6
    ethylbenzene 505.47
    MIBK 709.59
    2-propoxyethanol 1125.97
    tert-butanol 905.95
    MTBE 1725.17
    2-butoxyethanol 620.45
    propionic acid 227.52
    o-xylene 558.02
    formic acid 16.94
    diethyl ether 1580.54
    m-xylene 585.75
    p-xylene 621.09
    chlorobenzene 663.57
    dimethyl carbonate 127.16
    n-octane 663.53
    formamide 25.99
    cyclopentanone 1247.89
    2-pentanone 864.76
    anisole 556.75
    cyclopentyl methyl ether 1712.92
    gamma-butyrolactone 926.22
    1-methoxy-2-propanol 439.15
    pyridine 873.95
    3-pentanone 754.49
    furfural 561.24
    n-dodecane 316.67
    diethylene glycol 263.51
    diisopropyl ether 987.56
    tert-amyl alcohol 989.85
    acetylacetone 565.32
    n-hexadecane 368.63
    acetophenone 411.13
    methyl propionate 504.43
    isopentyl acetate 2074.47
    trichloroethylene 1126.3
    n-nonanol 679.53
    cyclohexanol 931.44
    benzyl alcohol 258.75
    2-ethylhexanol 1947.27
    isooctanol 699.23
    dipropyl ether 3047.28
    1,2-dichlorobenzene 630.87
    ethyl lactate 197.34
    propylene carbonate 647.7
    n-methylformamide 132.04
    2-pentanol 706.27
    n-pentane 955.27
    1-propoxy-2-propanol 1407.17
    1-methoxy-2-propyl acetate 1036.26
    2-(2-methoxypropoxy) propanol 519.44
    mesitylene 519.23
    ε-caprolactone 1225.51
    p-cymene 788.73
    epichlorohydrin 1086.51
    1,1,1-trichloroethane 1344.74
    2-aminoethanol 74.19
    morpholine-4-carbaldehyde 608.58
    sulfolane 988.59
    2,2,4-trimethylpentane 520.04
    2-methyltetrahydrofuran 2355.25
    n-hexyl acetate 1230.14
    isooctane 476.19
    2-(2-butoxyethoxy)ethanol 703.78
    sec-butyl acetate 642.77
    tert-butyl acetate 996.39
    decalin 708.54
    glycerin 68.2
    diglyme 1111.34
    acrylic acid 121.61
    isopropyl myristate 642.63
    n-butyric acid 624.95
    acetyl acetate 388.52
    di(2-ethylhexyl) phthalate 305.73
    ethyl propionate 688.55
    nitromethane 224.36
    1,2-diethoxyethane 1544.42
    benzonitrile 461.15
    trioctyl phosphate 333.37
    1-bromopropane 1427.56
    gamma-valerolactone 1086.73
    n-decanol 529.28
    triethyl phosphate 516.89
    4-methyl-2-pentanol 578.76
    propionitrile 628.28
    vinylene carbonate 426.5
    1,1,2-trichlorotrifluoroethane 427.74
    DMS 414.08
    cumene 428.13
    2-octanol 621.91
    2-hexanone 894.83
    octyl acetate 653.17
    limonene 1622.97
    1,2-dimethoxyethane 1036.16
    ethyl orthosilicate 608.68
    tributyl phosphate 417.06
    diacetone alcohol 622.7
    N,N-dimethylaniline 440.5
    acrylonitrile 398.5
    aniline 473.21
    1,3-propanediol 169.71
    bromobenzene 859.18
    dibromomethane 1082.42
    1,1,2,2-tetrachloroethane 1151.33
    2-methyl-cyclohexyl acetate 1089.54
    tetrabutyl urea 488.2
    diisobutyl methanol 1161.61
    2-phenylethanol 603.1
    styrene 541.42
    dioctyl adipate 557.54
    dimethyl sulfate 177.34
    ethyl butyrate 1590.66
    methyl lactate 137.03
    butyl lactate 455.91
    diethyl carbonate 778.44
    propanediol butyl ether 346.68
    triethyl orthoformate 1193.98
    p-tert-butyltoluene 815.23
    methyl 4-tert-butylbenzoate 552.78
    morpholine 1341.51
    tert-butylamine 1006.12
    n-dodecanol 436.82
    dimethoxymethane 455.87
    ethylene carbonate 468.67
    cyrene 315.7
    2-ethoxyethyl acetate 692.73
    2-ethylhexyl acetate 2037.63
    1,2,4-trichlorobenzene 635.86
    4-methylpyridine 972.13
    dibutyl ether 1954.65
    2,6-dimethyl-4-heptanol 1161.61
    DEF 784.0
    dimethyl isosorbide 994.91
    tetrachloroethylene 764.67
    eugenol 390.04
    triacetin 515.12
    span 80 576.77
    1,4-butanediol 68.48
    1,1-dichloroethane 1035.59
    2-methyl-1-pentanol 566.29
    methyl formate 109.23
    2-methyl-1-butanol 693.92
    n-decane 627.18
    butyronitrile 884.4
    3,7-dimethyl-1-octanol 995.25
    1-chlorooctane 1068.58
    1-chlorotetradecane 419.16
    n-nonane 742.21
    undecane 421.46
    tert-butylcyclohexane 738.67
    cyclooctane 875.61
    cyclopentanol 706.65
    tetrahydropyran 2405.61
    tert-amyl methyl ether 1380.92
    2,5,8-trioxanonane 700.51
    1-hexene 1921.82
    2-isopropoxyethanol 348.72
    2,2,2-trifluoroethanol 40.36
    methyl butyrate 863.56

    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
Celery leaf 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.1%
Rabbit Brush (Utah, USA) Chysothamnus viscidiflorus 1.11%