3-Methylhexane

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  • Identifiers

    CAS number
    589-34-4

    Molecular formula
    C7H16

    SMILES
    CCCC(C)CC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sweet 51.0%
    Gassy 46.67%
    Ethereal 41.76%
    Fresh 36.55%
    Herbal 25.68%
    Solvent 24.69%
    Citrus 24.47%
    Musty 22.31%
    Camphoreous 20.63%
    Pine 18.66%

     

    Flavor
    Alkane 54.94%
    Gasoline 35.04%
    Fishy 26.47%
    Ethereal 26.17%
    Ammonia 23.17%
    Ammoniacal 22.26%
    Rotten 21.55%
    Citrus 21.1%
    Glue 20.76%
    Skunky 20.55%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    9.79 (weak base)

    Molecular weight
    100.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    89°C

    Flash point

    • -8.98 ˚C est.

  • Synonyms

    • 3-METHYLHEXANE
    • 589-34-4
    • Hexane, 3-methyl-
    • 2-Ethylpentane
    • 3-Methyl-hexane
    • UNII-1J3ZK6L6VY
    • 1J3ZK6L6VY
    • DTXSID3044334
    • EINECS 209-643-3
    • NSC 73937
    • NSC-73937
    • (S)-(+)-3-methylhexane
    • DTXCID308974
    • (+/-)-3-METHYLHEXANE
    • CHEBI:143848
    • 3-methyl hexane
    • 2Ethylpentane
    • Hexane, 3methyl
    • NSC73937
    • MFCD00009408
    • 3-Methylhexane, 99%
    • CHEMBL31377
    • Hexane, 3-methyl-, (S)-
    • Tox21_202850
    • AKOS015841881
    • NCGC00260396-01
    • CAS-589-34-4
    • 3-Methylhexane, purum, >=98.0% (GC)
    • DB-053287
    • M0340
    • NS00020434
    • NS00090907
    • D91320
    • Q223103
    • 3-Methylhexane; (+/-)-3-Methylhexane; 2-Ethylpentane; NSC 73937
    • 209-643-3

  • Applications

    3-Methylhexane (CAS number: 589-34-4) is a short-chain branched alkane commonly used as an industrial solvent and diluent in formulation blends. Typical applications include: cleaning and degreasing solvent for equipment and surfaces; solvent in paints, coatings, inks, and adhesives; component in gasoline blends to adjust properties and octane rating; processing solvent in plastic and polymer manufacturing; and used as a reference or analytical solvent in laboratory work.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1123.28
    methanol 537.64
    isopropanol 1269.79
    water 0.04
    ethyl acetate 1725.03
    n-propanol 1282.56
    acetone 1324.27
    n-butanol 1830.71
    acetonitrile 844.34
    DMF 580.24
    toluene 1079.81
    isobutanol 1142.7
    1,4-dioxane 2332.06
    methyl acetate 1071.61
    THF 4568.7
    2-butanone 1641.97
    n-pentanol 1209.56
    sec-butanol 1595.69
    n-hexane 3173.75
    ethylene glycol 51.7
    NMP 821.66
    cyclohexane 2553.45
    DMSO 812.16
    n-butyl acetate 5793.59
    n-octanol 1030.38
    chloroform 2622.67
    n-propyl acetate 1430.56
    acetic acid 394.58
    dichloromethane 2185.61
    cyclohexanone 2517.33
    propylene glycol 146.42
    isopropyl acetate 1287.11
    DMAc 515.56
    2-ethoxyethanol 673.74
    isopentanol 1835.62
    n-heptane 4361.56
    ethyl formate 664.04
    1,2-dichloroethane 1544.76
    n-hexanol 3896.92
    2-methoxyethanol 924.51
    isobutyl acetate 990.55
    tetrachloromethane 983.47
    n-pentyl acetate 1338.83
    transcutol 2431.86
    n-heptanol 1147.69
    ethylbenzene 631.78
    MIBK 1226.99
    2-propoxyethanol 2459.95
    tert-butanol 2117.84
    MTBE 3310.68
    2-butoxyethanol 1070.88
    propionic acid 553.53
    o-xylene 604.55
    formic acid 39.76
    diethyl ether 3626.15
    m-xylene 747.02
    p-xylene 727.17
    chlorobenzene 963.09
    dimethyl carbonate 153.55
    n-octane 950.97
    formamide 54.3
    cyclopentanone 2013.11
    2-pentanone 1783.67
    anisole 721.29
    cyclopentyl methyl ether 2653.37
    gamma-butyrolactone 1386.76
    1-methoxy-2-propanol 965.29
    pyridine 1510.6
    3-pentanone 1242.09
    furfural 860.25
    n-dodecane 407.12
    diethylene glycol 587.59
    diisopropyl ether 1491.14
    tert-amyl alcohol 2011.92
    acetylacetone 953.43
    n-hexadecane 464.1
    acetophenone 452.19
    methyl propionate 833.67
    isopentyl acetate 3947.57
    trichloroethylene 1850.14
    n-nonanol 933.3
    cyclohexanol 1794.8
    benzyl alcohol 395.08
    2-ethylhexanol 3636.04
    isooctanol 999.75
    dipropyl ether 5667.25
    1,2-dichlorobenzene 751.23
    ethyl lactate 296.23
    propylene carbonate 943.96
    n-methylformamide 250.54
    2-pentanol 1689.07
    n-pentane 1981.68
    1-propoxy-2-propanol 3012.76
    1-methoxy-2-propyl acetate 1786.74
    2-(2-methoxypropoxy) propanol 690.77
    mesitylene 537.11
    ε-caprolactone 1929.65
    p-cymene 1028.95
    epichlorohydrin 1876.41
    1,1,1-trichloroethane 2132.34
    2-aminoethanol 185.98
    morpholine-4-carbaldehyde 873.84
    sulfolane 1312.33
    2,2,4-trimethylpentane 710.5
    2-methyltetrahydrofuran 4329.11
    n-hexyl acetate 1642.14
    isooctane 716.0
    2-(2-butoxyethoxy)ethanol 1099.75
    sec-butyl acetate 1031.72
    tert-butyl acetate 1529.01
    decalin 844.99
    glycerin 140.06
    diglyme 1889.67
    acrylic acid 260.11
    isopropyl myristate 801.1
    n-butyric acid 1451.64
    acetyl acetate 621.92
    di(2-ethylhexyl) phthalate 363.4
    ethyl propionate 1014.78
    nitromethane 524.39
    1,2-diethoxyethane 2934.94
    benzonitrile 764.43
    trioctyl phosphate 420.84
    1-bromopropane 3090.28
    gamma-valerolactone 1692.46
    n-decanol 732.17
    triethyl phosphate 626.96
    4-methyl-2-pentanol 1065.56
    propionitrile 1263.83
    vinylene carbonate 603.42
    1,1,2-trichlorotrifluoroethane 703.17
    DMS 449.96
    cumene 459.12
    2-octanol 904.72
    2-hexanone 1763.4
    octyl acetate 840.18
    limonene 2319.8
    1,2-dimethoxyethane 1967.22
    ethyl orthosilicate 780.77
    tributyl phosphate 517.22
    diacetone alcohol 1053.24
    N,N-dimethylaniline 455.9
    acrylonitrile 787.99
    aniline 733.64
    1,3-propanediol 455.53
    bromobenzene 1170.63
    dibromomethane 2328.7
    1,1,2,2-tetrachloroethane 1690.58
    2-methyl-cyclohexyl acetate 1414.76
    tetrabutyl urea 589.64
    diisobutyl methanol 1811.98
    2-phenylethanol 958.21
    styrene 714.0
    dioctyl adipate 665.98
    dimethyl sulfate 173.97
    ethyl butyrate 2990.95
    methyl lactate 200.27
    butyl lactate 680.1
    diethyl carbonate 1181.91
    propanediol butyl ether 583.31
    triethyl orthoformate 1881.17
    p-tert-butyltoluene 1005.07
    methyl 4-tert-butylbenzoate 522.43
    morpholine 2583.59
    tert-butylamine 2160.08
    n-dodecanol 613.71
    dimethoxymethane 762.37
    ethylene carbonate 688.4
    cyrene 348.75
    2-ethoxyethyl acetate 1024.34
    2-ethylhexyl acetate 3629.54
    1,2,4-trichlorobenzene 739.15
    4-methylpyridine 1580.8
    dibutyl ether 3231.06
    2,6-dimethyl-4-heptanol 1811.98
    DEF 1300.14
    dimethyl isosorbide 1184.65
    tetrachloroethylene 1158.86
    eugenol 442.88
    triacetin 599.1
    span 80 889.06
    1,4-butanediol 155.61
    1,1-dichloroethane 2083.28
    2-methyl-1-pentanol 1251.23
    methyl formate 182.82
    2-methyl-1-butanol 1585.11
    n-decane 790.67
    butyronitrile 2058.35
    3,7-dimethyl-1-octanol 1503.35
    1-chlorooctane 1419.11
    1-chlorotetradecane 526.98
    n-nonane 977.11
    undecane 531.56
    tert-butylcyclohexane 871.89
    cyclooctane 1091.14
    cyclopentanol 1348.1
    tetrahydropyran 4845.81
    tert-amyl methyl ether 2218.72
    2,5,8-trioxanonane 1011.69
    1-hexene 4098.46
    2-isopropoxyethanol 668.5
    2,2,2-trifluoroethanol 72.61
    methyl butyrate 1444.62

    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