3-Ethyl-2-methylhexane

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  • Identifiers

    CAS number
    16789-46-1

    Molecular formula
    C9H20

    SMILES
    CCCC(CC)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fresh 40.29%
    Herbal 39.15%
    Sweet 33.49%
    Citrus 32.76%
    Gassy 31.71%
    Woody 31.05%
    Oily 26.6%
    Pine 25.68%
    Spicy 25.46%
    Ethereal 25.16%

     

    Flavor
    Alkane 33.85%
    Gasoline 26.75%
    Fresh 23.8%
    Citrus 22.78%
    Ammonia 22.22%
    Delicate 21.78%
    Fishy 21.63%
    Leathery 21.47%
    Ammoniacal 21.35%
    Glue 21.21%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    10.23 (weak base)

    Molecular weight
    128.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    133°C

    Flash point

    • 26.82 ˚C est.

  • Synonyms

    • 3-Ethyl-2-methylhexane
    • 16789-46-1
    • DTXSID50864715
    • RefChem:1067758
    • DTXCID30813201
    • Hexane, 3-ethyl-2-methyl-
    • 3-Ethyl-2-methylhexane.
    • 2-Ethyl-3-methylhexane
    • 3-ethyl-2-methyl-hexane
    • 2-methyl-3-ethylhexane
    • SCHEMBL60773
    • SCHEMBL83531
    • SCHEMBL83532
    • SCHEMBL386283
    • SCHEMBL1524551
    • SCHEMBL4619606
    • SCHEMBL4620226
    • SCHEMBL4620834
    • SCHEMBL4620857
    • SCHEMBL4621590
    • SCHEMBL6943917
    • SCHEMBL9763679
    • SCHEMBL12475358
    • NS00123611
    • Q5651945
    • 16789-46-1

  • Applications

    3-Ethyl-2-methylhexane (CAS number: 16789-46-1) is a branched aliphatic hydrocarbon commonly used as a non-polar solvent and diluent in a range of industrial formulations. It serves as a solvent and processing aid in coatings and inks, as a degreasing and cleaning solvent in industrial manufacturing, as a diluent in polymer and plastics processing, and as a component or blending solvent in hydrocarbon fuel blends; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1106.36
    methanol 551.11
    isopropanol 1432.9
    water 0.04
    ethyl acetate 1953.42
    n-propanol 1397.28
    acetone 1794.27
    n-butanol 1916.52
    acetonitrile 1075.16
    DMF 871.93
    toluene 1515.68
    isobutanol 1395.09
    1,4-dioxane 3244.24
    methyl acetate 1381.42
    THF 6068.02
    2-butanone 2130.59
    n-pentanol 1286.85
    sec-butanol 1747.59
    n-hexane 3893.21
    ethylene glycol 50.98
    NMP 1264.52
    cyclohexane 3692.37
    DMSO 975.33
    n-butyl acetate 6369.26
    n-octanol 1436.59
    chloroform 3093.61
    n-propyl acetate 1793.31
    acetic acid 417.12
    dichloromethane 2558.04
    cyclohexanone 3542.79
    propylene glycol 138.71
    isopropyl acetate 1589.07
    DMAc 772.42
    2-ethoxyethanol 733.72
    isopentanol 2011.02
    n-heptane 4857.33
    ethyl formate 791.48
    1,2-dichloroethane 2088.2
    n-hexanol 4112.34
    2-methoxyethanol 971.13
    isobutyl acetate 1285.28
    tetrachloromethane 1253.88
    n-pentyl acetate 1787.95
    transcutol 2555.71
    n-heptanol 1455.23
    ethylbenzene 888.2
    MIBK 1516.25
    2-propoxyethanol 2532.14
    tert-butanol 2529.32
    MTBE 4498.59
    2-butoxyethanol 1253.72
    propionic acid 579.99
    o-xylene 906.65
    formic acid 38.42
    diethyl ether 4275.32
    m-xylene 1070.78
    p-xylene 1063.45
    chlorobenzene 1352.08
    dimethyl carbonate 218.47
    n-octane 1267.75
    formamide 58.61
    cyclopentanone 2877.91
    2-pentanone 2162.77
    anisole 966.25
    cyclopentyl methyl ether 3673.94
    gamma-butyrolactone 2032.27
    1-methoxy-2-propanol 991.09
    pyridine 1963.2
    3-pentanone 1632.35
    furfural 1161.6
    n-dodecane 538.13
    diethylene glycol 583.45
    diisopropyl ether 2035.07
    tert-amyl alcohol 2420.51
    acetylacetone 1223.52
    n-hexadecane 625.81
    acetophenone 649.79
    methyl propionate 1040.15
    isopentyl acetate 4685.84
    trichloroethylene 2458.25
    n-nonanol 1225.85
    cyclohexanol 2356.92
    benzyl alcohol 483.63
    2-ethylhexanol 4011.47
    isooctanol 1310.9
    dipropyl ether 6505.72
    1,2-dichlorobenzene 1110.56
    ethyl lactate 330.6
    propylene carbonate 1273.57
    n-methylformamide 331.8
    2-pentanol 1825.51
    n-pentane 2423.53
    1-propoxy-2-propanol 3067.45
    1-methoxy-2-propyl acetate 2069.16
    2-(2-methoxypropoxy) propanol 787.41
    mesitylene 864.47
    ε-caprolactone 2537.54
    p-cymene 1314.64
    epichlorohydrin 2578.63
    1,1,1-trichloroethane 2933.42
    2-aminoethanol 186.14
    morpholine-4-carbaldehyde 1156.55
    sulfolane 2079.7
    2,2,4-trimethylpentane 1002.32
    2-methyltetrahydrofuran 5886.29
    n-hexyl acetate 2212.75
    isooctane 949.18
    2-(2-butoxyethoxy)ethanol 1187.09
    sec-butyl acetate 1240.85
    tert-butyl acetate 1977.59
    decalin 1249.54
    glycerin 141.7
    diglyme 2152.09
    acrylic acid 275.76
    isopropyl myristate 1039.5
    n-butyric acid 1513.52
    acetyl acetate 757.99
    di(2-ethylhexyl) phthalate 462.82
    ethyl propionate 1319.95
    nitromethane 591.34
    1,2-diethoxyethane 3344.15
    benzonitrile 975.24
    trioctyl phosphate 552.25
    1-bromopropane 3568.58
    gamma-valerolactone 2308.88
    n-decanol 935.34
    triethyl phosphate 772.02
    4-methyl-2-pentanol 1242.41
    propionitrile 1539.37
    vinylene carbonate 806.95
    1,1,2-trichlorotrifluoroethane 853.94
    DMS 666.76
    cumene 662.58
    2-octanol 1238.25
    2-hexanone 2198.68
    octyl acetate 1088.59
    limonene 3004.77
    1,2-dimethoxyethane 2410.46
    ethyl orthosilicate 934.06
    tributyl phosphate 682.07
    diacetone alcohol 1265.09
    N,N-dimethylaniline 674.5
    acrylonitrile 944.2
    aniline 969.78
    1,3-propanediol 457.95
    bromobenzene 1682.96
    dibromomethane 2757.96
    1,1,2,2-tetrachloroethane 2301.28
    2-methyl-cyclohexyl acetate 1774.44
    tetrabutyl urea 791.79
    diisobutyl methanol 2206.23
    2-phenylethanol 1096.26
    styrene 998.98
    dioctyl adipate 852.9
    dimethyl sulfate 278.48
    ethyl butyrate 3104.84
    methyl lactate 249.67
    butyl lactate 845.81
    diethyl carbonate 1344.54
    propanediol butyl ether 681.62
    triethyl orthoformate 2033.33
    p-tert-butyltoluene 1320.82
    methyl 4-tert-butylbenzoate 761.48
    morpholine 3278.61
    tert-butylamine 2615.38
    n-dodecanol 758.24
    dimethoxymethane 984.12
    ethylene carbonate 906.29
    cyrene 474.73
    2-ethoxyethyl acetate 1273.17
    2-ethylhexyl acetate 4312.15
    1,2,4-trichlorobenzene 1076.37
    4-methylpyridine 2120.12
    dibutyl ether 4074.65
    2,6-dimethyl-4-heptanol 2206.23
    DEF 1681.41
    dimethyl isosorbide 1538.56
    tetrachloroethylene 1563.31
    eugenol 573.25
    triacetin 781.18
    span 80 944.29
    1,4-butanediol 171.13
    1,1-dichloroethane 2678.0
    2-methyl-1-pentanol 1351.75
    methyl formate 261.76
    2-methyl-1-butanol 1851.52
    n-decane 1091.41
    butyronitrile 2397.24
    3,7-dimethyl-1-octanol 1821.64
    1-chlorooctane 1975.68
    1-chlorotetradecane 712.63
    n-nonane 1372.06
    undecane 718.73
    tert-butylcyclohexane 1299.92
    cyclooctane 1638.81
    cyclopentanol 1801.01
    tetrahydropyran 6226.44
    tert-amyl methyl ether 2985.26
    2,5,8-trioxanonane 1152.89
    1-hexene 4784.22
    2-isopropoxyethanol 747.29
    2,2,2-trifluoroethanol 84.23
    methyl butyrate 1780.18

    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