4-Methylheptane

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  • Identifiers

    CAS number
    589-53-7

    Molecular formula
    C8H18

    SMILES
    CCCC(C)CCC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sweet 55.71%
    Gassy 42.11%
    Ethereal 35.36%
    Fresh 34.9%
    Herbal 30.57%
    Citrus 27.82%
    Oily 22.54%
    Musty 22.52%
    Solvent 22.51%
    Spicy 19.7%

     

    Flavor
    Alkane 48.08%
    Gasoline 32.89%
    Fishy 26.9%
    Ammonia 23.85%
    Ammoniacal 23.76%
    Ethereal 22.59%
    Glue 21.41%
    Delicate 21.25%
    Leathery 21.13%
    Rotten 21.07%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    9.72 (weak base)

    Molecular weight
    114.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    115°C

    Flash point

    • 10.21 ˚C est.

  • Synonyms

    • 4-METHYLHEPTANE
    • 589-53-7
    • Heptane, 4-methyl-
    • 4-methyl-heptane
    • N6BX267ALB
    • EINECS 209-650-1
    • NSC 73953
    • NSC-73953
    • (n-C3H7)2CHCH3
    • DTXSID6060428
    • CHBAWFGIXDBEBT-UHFFFAOYSA-
    • CHEBI:67193
    • Heptane, 4-methyl-; 4-Methylheptane; NSC 73953
    • Heptane, 4methyl
    • MFCD00009409
    • 4-Methylheptane, 99%
    • UNII-N6BX267ALB
    • Heptane, 4-methyl-(8CI)
    • DTXCID1042491
    • Heptane, 4-methyl-(8CI)(9CI)
    • NSC73953
    • LMFA11000608
    • AKOS015841798
    • LS-13529
    • DB-053294
    • M0520
    • NS00022437
    • D91347
    • Q2816677
    • 209-650-1

  • Applications

    4-Methylheptane (CAS 589-53-7) is a branched C8 aliphatic hydrocarbon primarily used as a non-polar solvent in industrial formulations, including coatings, inks, and adhesives; it is also used as a processing and cleaning solvent for industrial cleaning and degreasing; it serves as a component in gasoline blending to tune octane ratings; it may function as a feedstock or diluent in petrochemical and plastics processing; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1351.82
    methanol 594.7
    isopropanol 1538.77
    water 0.02
    ethyl acetate 1933.09
    n-propanol 1567.38
    acetone 1803.43
    n-butanol 2344.37
    acetonitrile 1064.34
    DMF 815.0
    toluene 1578.43
    isobutanol 1405.15
    1,4-dioxane 3227.28
    methyl acetate 1230.64
    THF 7326.01
    2-butanone 1900.77
    n-pentanol 1393.76
    sec-butanol 1872.16
    n-hexane 4704.01
    ethylene glycol 56.42
    NMP 1261.86
    cyclohexane 5773.93
    DMSO 1008.41
    n-butyl acetate 6461.45
    n-octanol 1405.89
    chloroform 3886.19
    n-propyl acetate 1620.87
    acetic acid 544.83
    dichloromethane 3330.56
    cyclohexanone 3828.36
    propylene glycol 157.12
    isopropyl acetate 1403.89
    DMAc 641.31
    2-ethoxyethanol 687.07
    isopentanol 2025.79
    n-heptane 9424.53
    ethyl formate 924.92
    1,2-dichloroethane 2394.11
    n-hexanol 5054.79
    2-methoxyethanol 992.73
    isobutyl acetate 1047.47
    tetrachloromethane 1375.36
    n-pentyl acetate 1809.73
    transcutol 2261.37
    n-heptanol 1608.68
    ethylbenzene 863.44
    MIBK 1298.53
    2-propoxyethanol 2626.58
    tert-butanol 2447.27
    MTBE 3303.57
    2-butoxyethanol 1227.52
    propionic acid 665.95
    o-xylene 800.59
    formic acid 42.92
    diethyl ether 4381.31
    m-xylene 921.97
    p-xylene 1039.92
    chlorobenzene 1403.84
    dimethyl carbonate 183.6
    n-octane 1700.63
    formamide 69.12
    cyclopentanone 3098.33
    2-pentanone 2228.24
    anisole 846.16
    cyclopentyl methyl ether 3837.69
    gamma-butyrolactone 2199.72
    1-methoxy-2-propanol 995.45
    pyridine 2315.85
    3-pentanone 1430.13
    furfural 1176.31
    n-dodecane 661.83
    diethylene glycol 554.24
    diisopropyl ether 1584.1
    tert-amyl alcohol 2225.68
    acetylacetone 1153.98
    n-hexadecane 775.66
    acetophenone 574.22
    methyl propionate 927.06
    isopentyl acetate 4535.24
    trichloroethylene 2529.54
    n-nonanol 1249.23
    cyclohexanol 2689.54
    benzyl alcohol 451.01
    2-ethylhexanol 4936.63
    isooctanol 1362.93
    dipropyl ether 8473.14
    1,2-dichlorobenzene 1055.96
    ethyl lactate 284.53
    propylene carbonate 1393.87
    n-methylformamide 350.51
    2-pentanol 2019.0
    n-pentane 3190.11
    1-propoxy-2-propanol 3360.62
    1-methoxy-2-propyl acetate 1949.17
    2-(2-methoxypropoxy) propanol 690.37
    mesitylene 679.09
    ε-caprolactone 2584.76
    p-cymene 1584.26
    epichlorohydrin 2523.95
    1,1,1-trichloroethane 3044.57
    2-aminoethanol 207.22
    morpholine-4-carbaldehyde 1085.5
    sulfolane 2026.57
    2,2,4-trimethylpentane 906.25
    2-methyltetrahydrofuran 6395.33
    n-hexyl acetate 2106.44
    isooctane 841.58
    2-(2-butoxyethoxy)ethanol 1080.49
    sec-butyl acetate 1066.97
    tert-butyl acetate 1529.2
    decalin 1346.06
    glycerin 142.58
    diglyme 2057.96
    acrylic acid 325.15
    isopropyl myristate 1016.93
    n-butyric acid 1841.65
    acetyl acetate 767.4
    di(2-ethylhexyl) phthalate 477.67
    ethyl propionate 1135.18
    nitromethane 666.17
    1,2-diethoxyethane 3315.42
    benzonitrile 995.76
    trioctyl phosphate 525.02
    1-bromopropane 4394.04
    gamma-valerolactone 2346.95
    n-decanol 936.83
    triethyl phosphate 823.58
    4-methyl-2-pentanol 1032.58
    propionitrile 1544.06
    vinylene carbonate 847.84
    1,1,2-trichlorotrifluoroethane 851.26
    DMS 535.78
    cumene 597.97
    2-octanol 1215.4
    2-hexanone 2013.14
    octyl acetate 1070.13
    limonene 3741.61
    1,2-dimethoxyethane 2349.25
    ethyl orthosilicate 984.0
    tributyl phosphate 664.42
    diacetone alcohol 1046.28
    N,N-dimethylaniline 556.57
    acrylonitrile 940.97
    aniline 960.37
    1,3-propanediol 503.33
    bromobenzene 1744.4
    dibromomethane 3690.33
    1,1,2,2-tetrachloroethane 2457.72
    2-methyl-cyclohexyl acetate 1842.26
    tetrabutyl urea 804.38
    diisobutyl methanol 2440.48
    2-phenylethanol 1116.55
    styrene 999.39
    dioctyl adipate 946.87
    dimethyl sulfate 208.65
    ethyl butyrate 3499.08
    methyl lactate 215.2
    butyl lactate 807.08
    diethyl carbonate 1449.97
    propanediol butyl ether 627.14
    triethyl orthoformate 2287.34
    p-tert-butyltoluene 1532.6
    methyl 4-tert-butylbenzoate 643.71
    morpholine 3540.09
    tert-butylamine 2663.35
    n-dodecanol 766.79
    dimethoxymethane 911.81
    ethylene carbonate 960.31
    cyrene 404.92
    2-ethoxyethyl acetate 1139.5
    2-ethylhexyl acetate 4190.42
    1,2,4-trichlorobenzene 1019.71
    4-methylpyridine 2266.09
    dibutyl ether 4313.8
    2,6-dimethyl-4-heptanol 2440.48
    DEF 1637.78
    dimethyl isosorbide 1420.09
    tetrachloroethylene 1598.13
    eugenol 503.3
    triacetin 697.69
    span 80 987.21
    1,4-butanediol 170.56
    1,1-dichloroethane 2931.12
    2-methyl-1-pentanol 1245.11
    methyl formate 265.4
    2-methyl-1-butanol 1807.62
    n-decane 1342.16
    butyronitrile 2682.37
    3,7-dimethyl-1-octanol 1720.67
    1-chlorooctane 2117.5
    1-chlorotetradecane 788.39
    n-nonane 1694.5
    undecane 896.88
    tert-butylcyclohexane 1267.13
    cyclooctane 2184.85
    cyclopentanol 2281.73
    tetrahydropyran 7323.92
    tert-amyl methyl ether 2307.14
    2,5,8-trioxanonane 1093.62
    1-hexene 5402.39
    2-isopropoxyethanol 641.25
    2,2,2-trifluoroethanol 90.4
    methyl butyrate 1668.92

    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