3-Ethyl-4-methylhexane

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    3074-77-9

    Molecular formula
    C9H20

    SMILES
    CCC(C)C(CC)CC

  • Odor profile

    Fresh 38.14%
    Herbal 37.06%
    Woody 33.14%
    Waxy 32.81%
    Citrus 32.31%
    Sweet 28.41%
    Oily 28.31%
    Gassy 28.04%
    Spicy 25.33%
    Pine 24.22%

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  • Properties

    XLogP3-AA
    4.5

    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 est.
    27.41 ˚C

  • Synonyms

    • 3-ETHYL-4-METHYLHEXANE
    • Hexane, 3-ethyl-4-methyl-
    • 3-Methyl-4-ethylhexane
    • 3074-77-9
    • 4-Ethyl-3-methylhexane
    • Hexane, 4-ethyl-3-methyl
    • DTXSID90871009
    • Q5652279

  • Applications

    3-Ethyl-4-methylhexane (CAS 3074-77-9) is a branched alkane (a nonane isomer) whose applications are mainly in R&D and quality control: as a reference standard for gas chromatography and mass spectrometry (retention-index calibration, library matching, method validation), as a representative component in hydrocarbon or surrogate-fuel blends to study how branching influences octane rating, combustion kinetics, and knock, as a model molecule for thermophysical property measurements (density, viscosity, vapor pressure, phase equilibria) and for validating computational simulations, and as a model substrate in toxicology and environmental studies of evaporation, sorption, biodegradation, and transport of branched alkanes; because bulk demand is limited, it is typically supplied as a high-purity reference material rather than used as a large-scale industrial additive.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 771.43
    methanol 417.11
    isopropanol 952.75
    water 0.04
    ethyl acetate 1631.25
    n-propanol 990.69
    acetone 1382.05
    n-butanol 1318.14
    acetonitrile 990.55
    DMF 744.52
    toluene 1383.84
    isobutanol 975.94
    1,4-dioxane 3013.02
    methyl acetate 1256.96
    THF 5261.15
    2-butanone 1759.99
    n-pentanol 889.55
    sec-butanol 1226.38
    n-hexane 2657.98
    ethylene glycol 36.07
    NMP 1379.41
    cyclohexane 3068.72
    DMSO 833.64
    n-butyl acetate 5437.72
    n-octanol 1054.69
    chloroform 3138.1
    n-propyl acetate 1632.06
    acetic acid 343.43
    dichloromethane 2800.86
    cyclohexanone 3330.51
    propylene glycol 89.55
    isopropyl acetate 1319.9
    DMAc 664.7
    2-ethoxyethanol 610.7
    isopentanol 1373.13
    n-heptane 3629.54
    ethyl formate 722.97
    1,2-dichloroethane 2219.46
    n-hexanol 2651.4
    2-methoxyethanol 729.83
    isobutyl acetate 1104.3
    tetrachloromethane 1331.88
    n-pentyl acetate 1724.77
    transcutol 2032.09
    n-heptanol 1099.88
    ethylbenzene 818.1
    MIBK 1189.95
    2-propoxyethanol 1843.83
    tert-butanol 1652.97
    MTBE 3260.66
    2-butoxyethanol 1005.76
    propionic acid 481.04
    o-xylene 829.76
    formic acid 33.7
    diethyl ether 3452.26
    m-xylene 915.21
    p-xylene 964.45
    chlorobenzene 1413.43
    dimethyl carbonate 198.3
    n-octane 997.82
    formamide 58.74
    cyclopentanone 2728.87
    2-pentanone 1721.69
    anisole 940.46
    cyclopentyl methyl ether 3150.75
    gamma-butyrolactone 2099.75
    1-methoxy-2-propanol 718.32
    pyridine 1965.36
    3-pentanone 1410.49
    furfural 1194.35
    n-dodecane 410.14
    diethylene glycol 430.64
    diisopropyl ether 1584.81
    tert-amyl alcohol 1666.22
    acetylacetone 1060.96
    n-hexadecane 484.4
    acetophenone 675.19
    methyl propionate 888.71
    isopentyl acetate 3799.5
    trichloroethylene 2689.39
    n-nonanol 934.56
    cyclohexanol 1848.44
    benzyl alcohol 424.11
    2-ethylhexanol 2884.54
    isooctanol 1030.92
    dipropyl ether 5312.85
    1,2-dichlorobenzene 1228.04
    ethyl lactate 299.73
    propylene carbonate 1282.83
    n-methylformamide 310.35
    2-pentanol 1246.52
    n-pentane 1767.34
    1-propoxy-2-propanol 2266.48
    1-methoxy-2-propyl acetate 1714.49
    2-(2-methoxypropoxy) propanol 635.6
    mesitylene 730.36
    ε-caprolactone 2444.62
    p-cymene 1169.88
    epichlorohydrin 2542.15
    1,1,1-trichloroethane 2888.69
    2-aminoethanol 135.46
    morpholine-4-carbaldehyde 1110.77
    sulfolane 2162.66
    2,2,4-trimethylpentane 723.46
    2-methyltetrahydrofuran 4973.19
    n-hexyl acetate 1956.34
    isooctane 653.31
    2-(2-butoxyethoxy)ethanol 946.35
    sec-butyl acetate 1117.18
    tert-butyl acetate 1617.94
    decalin 1042.19
    glycerin 101.13
    diglyme 1843.51
    acrylic acid 252.38
    isopropyl myristate 912.95
    n-butyric acid 1263.33
    acetyl acetate 691.6
    di(2-ethylhexyl) phthalate 415.32
    ethyl propionate 1230.53
    nitromethane 560.26
    1,2-diethoxyethane 2899.65
    benzonitrile 934.9
    trioctyl phosphate 460.53
    1-bromopropane 3218.46
    gamma-valerolactone 2227.45
    n-decanol 698.42
    triethyl phosphate 762.41
    4-methyl-2-pentanol 840.16
    propionitrile 1380.78
    vinylene carbonate 880.95
    1,1,2-trichlorotrifluoroethane 789.54
    DMS 643.89
    cumene 591.11
    2-octanol 955.36
    2-hexanone 1847.21
    octyl acetate 940.26
    limonene 2580.12
    1,2-dimethoxyethane 2087.5
    ethyl orthosilicate 886.73
    tributyl phosphate 608.24
    diacetone alcohol 966.77
    N,N-dimethylaniline 612.13
    acrylonitrile 898.25
    aniline 895.27
    1,3-propanediol 332.25
    bromobenzene 1766.97
    dibromomethane 2807.38
    1,1,2,2-tetrachloroethane 2368.96
    2-methyl-cyclohexyl acetate 1636.71
    tetrabutyl urea 722.99
    diisobutyl methanol 1698.63
    2-phenylethanol 921.19
    styrene 969.3
    dioctyl adipate 793.51
    dimethyl sulfate 272.33
    ethyl butyrate 2950.7
    methyl lactate 205.7
    butyl lactate 736.17
    diethyl carbonate 1280.0
    propanediol butyl ether 504.71
    triethyl orthoformate 1919.6
    p-tert-butyltoluene 1159.09
    methyl 4-tert-butylbenzoate 723.67
    morpholine 2879.74
    tert-butylamine 1712.13
    n-dodecanol 561.21
    dimethoxymethane 841.1
    ethylene carbonate 946.59
    cyrene 453.23
    2-ethoxyethyl acetate 1212.05
    2-ethylhexyl acetate 3640.15
    1,2,4-trichlorobenzene 1190.54
    4-methylpyridine 2066.45
    dibutyl ether 3311.63
    2,6-dimethyl-4-heptanol 1698.63
    DEF 1529.93
    dimethyl isosorbide 1468.26
    tetrachloroethylene 1692.87
    eugenol 530.09
    triacetin 702.14
    span 80 743.31
    1,4-butanediol 131.63
    1,1-dichloroethane 2435.38
    2-methyl-1-pentanol 965.98
    methyl formate 258.53
    2-methyl-1-butanol 1280.51
    n-decane 839.05
    butyronitrile 1983.52
    3,7-dimethyl-1-octanol 1335.32
    1-chlorooctane 1600.4
    1-chlorotetradecane 587.66
    n-nonane 1034.47
    undecane 550.33
    tert-butylcyclohexane 1027.5
    cyclooctane 1369.86
    cyclopentanol 1498.91
    tetrahydropyran 5277.34
    tert-amyl methyl ether 2293.53
    2,5,8-trioxanonane 990.06
    1-hexene 3570.76
    2-isopropoxyethanol 591.29
    2,2,2-trifluoroethanol 82.61
    methyl butyrate 1651.99

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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 root 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 16.7%
Celery stem 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.3%