3-Methyloctane

Overview IFRA Request a quote

  • Identifiers

    CAS number
    2216-33-3

    Molecular formula
    C9H20

    SMILES
    CCCCCC(C)CC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sweet 51.75%
    Gassy 46.89%
    Ethereal 29.68%
    Fresh 29.48%
    Citrus 29.01%
    Waxy 26.69%
    Herbal 21.01%
    Oily 20.71%
    Musty 18.41%
    Lemon 18.4%

     

    Flavor
    Alkane 66.16%
    Gasoline 34.82%
    Waxy 23.17%
    Delicate 21.93%
    Fresh 21.76%
    Rotten 21.68%
    Ethereal 21.41%
    Leathery 21.29%
    Skunky 21.22%
    Incense 21.13%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    9.6 (weak base)

    Molecular weight
    128.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    142°C

    Flash point

    • 30.89 ˚C est.

  • Synonyms

    • 3-METHYLOCTANE
    • 2216-33-3
    • Octane, 3-methyl-
    • MFCD00042906
    • 3-methyl-octane
    • EINECS 218-686-7
    • NSC 23689
    • SCHEMBL25663
    • SCHEMBL56365
    • SCHEMBL56366
    • SCHEMBL66470
    • SCHEMBL78983
    • SCHEMBL83385
    • SCHEMBL101327
    • SCHEMBL102203
    • SCHEMBL102603
    • SCHEMBL265829
    • SCHEMBL987767
    • SCHEMBL1694582
    • SCHEMBL3063927
    • SCHEMBL3855605
    • SCHEMBL4620266
    • SCHEMBL8638468
    • SCHEMBL8722493
    • SCHEMBL8767258
    • SCHEMBL9078936
    • 3-(2H3)Methyl(2H17)octane
    • DTXSID30862875
    • NSC23689
    • LMFA11000623
    • NSC-23689
    • AKOS032953565
    • DA-69846
    • SY053957
    • M0309
    • NS00049657
    • ST45021941
    • T72102
    • Q2816000
    • 2216-33-3

  • Applications

    For 3-Methyloctane (CAS 2216-33-3), it is used as a non-polar solvent and diluent in industrial formulations such as paints, coatings, inks, and cleaning products; serves as a process solvent in polymer processing and plastics manufacturing; found as a hydrocarbon blend component in industrial solvent blends and fuel fractions; can act as an intermediate or precursor in chemical synthesis; and may be used as a reference or calibration standard in analytical laboratories.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2706.58
    methanol 992.64
    isopropanol 3365.3
    water 0.02
    ethyl acetate 5175.78
    n-propanol 3306.27
    acetone 3834.5
    n-butanol 4798.67
    acetonitrile 2181.33
    DMF 1376.36
    toluene 3644.84
    isobutanol 2846.55
    1,4-dioxane 7101.97
    methyl acetate 2576.71
    THF 14018.79
    2-butanone 4659.52
    n-pentanol 3286.6
    sec-butanol 4211.61
    n-hexane 10731.31
    ethylene glycol 87.08
    NMP 1435.35
    cyclohexane 11205.58
    DMSO 1986.27
    n-butyl acetate 16700.65
    n-octanol 2523.23
    chloroform 7611.37
    n-propyl acetate 4062.63
    acetic acid 812.72
    dichloromethane 6473.34
    cyclohexanone 6920.47
    propylene glycol 278.35
    isopropyl acetate 4005.5
    DMAc 1143.02
    2-ethoxyethanol 1688.09
    isopentanol 4780.32
    n-heptane 17243.68
    ethyl formate 1681.02
    1,2-dichloroethane 5432.76
    n-hexanol 9945.74
    2-methoxyethanol 1999.67
    isobutyl acetate 2789.56
    tetrachloromethane 2363.77
    n-pentyl acetate 4003.55
    transcutol 6540.6
    n-heptanol 2853.49
    ethylbenzene 2091.66
    MIBK 3772.95
    2-propoxyethanol 5631.05
    tert-butanol 5930.22
    MTBE 10893.74
    2-butoxyethanol 2493.52
    propionic acid 1158.43
    o-xylene 1683.49
    formic acid 54.5
    diethyl ether 12835.25
    m-xylene 2116.82
    p-xylene 2316.34
    chlorobenzene 2757.74
    dimethyl carbonate 333.11
    n-octane 2949.27
    formamide 103.04
    cyclopentanone 4975.09
    2-pentanone 5411.58
    anisole 2224.22
    cyclopentyl methyl ether 7649.34
    gamma-butyrolactone 3204.73
    1-methoxy-2-propanol 2191.95
    pyridine 5474.82
    3-pentanone 3265.7
    furfural 1848.7
    n-dodecane 1060.92
    diethylene glycol 1034.26
    diisopropyl ether 4972.74
    tert-amyl alcohol 5325.23
    acetylacetone 2711.85
    n-hexadecane 1249.27
    acetophenone 1277.3
    methyl propionate 2029.56
    isopentyl acetate 11337.31
    trichloroethylene 5478.45
    n-nonanol 2350.22
    cyclohexanol 4761.42
    benzyl alcohol 994.67
    2-ethylhexanol 10139.95
    isooctanol 2524.84
    dipropyl ether 22912.07
    1,2-dichlorobenzene 1961.9
    ethyl lactate 595.45
    propylene carbonate 2125.49
    n-methylformamide 534.46
    2-pentanol 4421.85
    n-pentane 6639.41
    1-propoxy-2-propanol 7507.4
    1-methoxy-2-propyl acetate 4710.54
    2-(2-methoxypropoxy) propanol 1413.29
    mesitylene 1478.87
    ε-caprolactone 4909.68
    p-cymene 2903.94
    epichlorohydrin 5052.41
    1,1,1-trichloroethane 6568.61
    2-aminoethanol 370.76
    morpholine-4-carbaldehyde 1901.39
    sulfolane 2600.55
    2,2,4-trimethylpentane 1857.51
    2-methyltetrahydrofuran 13369.02
    n-hexyl acetate 4353.72
    isooctane 1846.24
    2-(2-butoxyethoxy)ethanol 2420.57
    sec-butyl acetate 3083.21
    tert-butyl acetate 4436.54
    decalin 2687.94
    glycerin 238.43
    diglyme 4823.28
    acrylic acid 502.98
    isopropyl myristate 1893.08
    n-butyric acid 3701.11
    acetyl acetate 1782.44
    di(2-ethylhexyl) phthalate 744.97
    ethyl propionate 3032.3
    nitromethane 1104.7
    1,2-diethoxyethane 9773.6
    benzonitrile 2070.01
    trioctyl phosphate 837.66
    1-bromopropane 10391.56
    gamma-valerolactone 4161.08
    n-decanol 1716.82
    triethyl phosphate 1602.03
    4-methyl-2-pentanol 2715.92
    propionitrile 3289.28
    vinylene carbonate 1314.46
    1,1,2-trichlorotrifluoroethane 1523.02
    DMS 951.88
    cumene 1287.49
    2-octanol 2200.51
    2-hexanone 5444.32
    octyl acetate 1956.05
    limonene 6669.02
    1,2-dimethoxyethane 6256.6
    ethyl orthosilicate 2107.23
    tributyl phosphate 1149.54
    diacetone alcohol 2479.05
    N,N-dimethylaniline 1308.84
    acrylonitrile 2007.29
    aniline 2144.05
    1,3-propanediol 939.76
    bromobenzene 3475.61
    dibromomethane 6991.08
    1,1,2,2-tetrachloroethane 5077.26
    2-methyl-cyclohexyl acetate 3593.09
    tetrabutyl urea 1330.92
    diisobutyl methanol 5159.88
    2-phenylethanol 2288.32
    styrene 2456.95
    dioctyl adipate 1641.12
    dimethyl sulfate 347.78
    ethyl butyrate 9313.8
    methyl lactate 391.23
    butyl lactate 1506.15
    diethyl carbonate 3493.95
    propanediol butyl ether 1059.38
    triethyl orthoformate 5621.3
    p-tert-butyltoluene 2898.52
    methyl 4-tert-butylbenzoate 1106.38
    morpholine 8383.66
    tert-butylamine 7059.21
    n-dodecanol 1365.21
    dimethoxymethane 1980.2
    ethylene carbonate 1638.85
    cyrene 614.47
    2-ethoxyethyl acetate 2712.81
    2-ethylhexyl acetate 9877.87
    1,2,4-trichlorobenzene 1802.58
    4-methylpyridine 5277.34
    dibutyl ether 10916.21
    2,6-dimethyl-4-heptanol 5159.88
    DEF 3595.73
    dimethyl isosorbide 2306.07
    tetrachloroethylene 3209.21
    eugenol 829.52
    triacetin 1310.65
    span 80 1893.16
    1,4-butanediol 311.39
    1,1-dichloroethane 6580.16
    2-methyl-1-pentanol 3252.68
    methyl formate 358.33
    2-methyl-1-butanol 3853.4
    n-decane 2312.94
    butyronitrile 5924.88
    3,7-dimethyl-1-octanol 3498.58
    1-chlorooctane 3832.51
    1-chlorotetradecane 1301.44
    n-nonane 2810.93
    undecane 1488.15
    tert-butylcyclohexane 2427.19
    cyclooctane 3914.04
    cyclopentanol 3534.21
    tetrahydropyran 17328.42
    tert-amyl methyl ether 6575.34
    2,5,8-trioxanonane 2196.79
    1-hexene 14738.76
    2-isopropoxyethanol 1688.98
    2,2,2-trifluoroethanol 119.42
    methyl butyrate 4298.68

    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