3-Methyloctadecane

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  • Identifiers

    CAS number
    6561-44-0

    Molecular formula
    C19H40

    SMILES
    CCCCCCCCCCCCCCCC(C)CC

    Safety labels

  • Odor profile

    Fragrance
    Waxy 81.04%
    Fatty 35.25%
    Oily 32.42%
    Odorless 21.64%
    Sweet 19.22%
    Fishy 19.17%
    Gassy 18.16%
    Meaty 17.77%
    Savory 14.64%
    Burnt 14.51%

     

    Flavor
    Alkane 63.78%
    Waxy 48.5%
    Bland 24.95%
    Mild 24.05%
    Delicate 22.12%
    Slightly waxy 22.0%
    Incense 20.64%
    Citrus peel 20.56%
    Grapefruit peel 20.02%
    Bay oil 19.65%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    10.2

    pKa est.
    8.46 (weak base)

    Molecular weight
    268.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    327°C

    Flash point

    • 146.82 ˚C est.

  • Synonyms

    • 3-Methyloctadecane
    • 6561-44-0
    • DTXSID10984185
    • RefChem:1068317
    • DTXCID701411403
    • Octadecane, 3-methyl-
    • 3-methyl-octadecane
    • SCHEMBL102070
    • SCHEMBL103793
    • SCHEMBL5984394
    • SCHEMBL6764066
    • SCHEMBL10583118
    • SCHEMBL10583127
    • SCHEMBL20640390
    • CHEBI:88669
    • Q27160552
    • 6561-44-0

  • Applications

    3-Methyloctadecane (CAS 6561-44-0) is a long-chain, branched alkane that is commonly used as a nonpolar solvent and a carrier or fixative component in cosmetics and personal care formulations and perfumery; it can also serve as a solvent/diluent for household products such as cleaners and polishes, and as a processing aid or component in coatings and inks; in industrial manufacturing, it may function as a base oil or lubricant additive for polymer processing and plastics applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 114.22
    methanol 35.09
    isopropanol 218.74
    water 0.0
    ethyl acetate 1942.6
    n-propanol 228.3
    acetone 843.79
    n-butanol 429.54
    acetonitrile 160.48
    DMF 442.85
    toluene 1409.63
    isobutanol 302.24
    1,4-dioxane 2039.14
    methyl acetate 722.32
    THF 5028.3
    2-butanone 1292.26
    n-pentanol 314.66
    sec-butanol 423.36
    n-hexane 1858.13
    ethylene glycol 3.34
    NMP 1167.87
    cyclohexane 5901.9
    DMSO 561.77
    n-butyl acetate 4800.9
    n-octanol 527.49
    chloroform 2631.65
    n-propyl acetate 1972.62
    acetic acid 99.49
    dichloromethane 2536.24
    cyclohexanone 3823.41
    propylene glycol 16.85
    isopropyl acetate 2230.52
    DMAc 878.26
    2-ethoxyethanol 299.43
    isopentanol 699.39
    n-heptane 4736.25
    ethyl formate 374.09
    1,2-dichloroethane 2304.76
    n-hexanol 784.49
    2-methoxyethanol 285.67
    isobutyl acetate 1693.29
    tetrachloromethane 1140.97
    n-pentyl acetate 2426.75
    transcutol 2573.88
    n-heptanol 542.75
    ethylbenzene 930.96
    MIBK 1950.47
    2-propoxyethanol 786.83
    tert-butanol 756.05
    MTBE 2876.08
    2-butoxyethanol 679.48
    propionic acid 180.77
    o-xylene 1103.31
    formic acid 4.58
    diethyl ether 2813.9
    m-xylene 1051.42
    p-xylene 1285.17
    chlorobenzene 1217.84
    dimethyl carbonate 213.75
    n-octane 1021.35
    formamide 12.24
    cyclopentanone 2752.16
    2-pentanone 2024.49
    anisole 1203.2
    cyclopentyl methyl ether 4205.79
    gamma-butyrolactone 1787.28
    1-methoxy-2-propanol 444.41
    pyridine 1502.64
    3-pentanone 1759.5
    furfural 924.91
    n-dodecane 306.15
    diethylene glycol 127.71
    diisopropyl ether 2184.91
    tert-amyl alcohol 903.02
    acetylacetone 1661.08
    n-hexadecane 391.73
    acetophenone 1072.33
    methyl propionate 929.43
    isopentyl acetate 4635.27
    trichloroethylene 2862.46
    n-nonanol 611.24
    cyclohexanol 1285.87
    benzyl alcohol 328.73
    2-ethylhexanol 1673.32
    isooctanol 727.57
    dipropyl ether 7659.49
    1,2-dichlorobenzene 1348.82
    ethyl lactate 323.97
    propylene carbonate 1223.9
    n-methylformamide 87.67
    2-pentanol 648.69
    n-pentane 1163.4
    1-propoxy-2-propanol 1554.24
    1-methoxy-2-propyl acetate 2514.68
    2-(2-methoxypropoxy) propanol 747.09
    mesitylene 999.54
    ε-caprolactone 2612.27
    p-cymene 1470.45
    epichlorohydrin 2266.16
    1,1,1-trichloroethane 3642.36
    2-aminoethanol 19.96
    morpholine-4-carbaldehyde 990.85
    sulfolane 2270.59
    2,2,4-trimethylpentane 672.76
    2-methyltetrahydrofuran 4745.16
    n-hexyl acetate 2117.03
    isooctane 602.07
    2-(2-butoxyethoxy)ethanol 930.95
    sec-butyl acetate 2138.85
    tert-butyl acetate 3396.65
    decalin 1401.11
    glycerin 24.82
    diglyme 2573.58
    acrylic acid 78.6
    isopropyl myristate 1346.81
    n-butyric acid 739.56
    acetyl acetate 1032.59
    di(2-ethylhexyl) phthalate 446.2
    ethyl propionate 1940.38
    nitromethane 253.21
    1,2-diethoxyethane 4224.47
    benzonitrile 590.69
    trioctyl phosphate 458.04
    1-bromopropane 2955.59
    gamma-valerolactone 2114.38
    n-decanol 438.65
    triethyl phosphate 1491.04
    4-methyl-2-pentanol 608.46
    propionitrile 379.43
    vinylene carbonate 644.64
    1,1,2-trichlorotrifluoroethane 754.57
    DMS 819.71
    cumene 751.7
    2-octanol 584.97
    2-hexanone 1810.9
    octyl acetate 1159.85
    limonene 3259.4
    1,2-dimethoxyethane 1858.9
    ethyl orthosilicate 1786.09
    tributyl phosphate 652.8
    diacetone alcohol 1393.2
    N,N-dimethylaniline 993.04
    acrylonitrile 221.62
    aniline 635.38
    1,3-propanediol 82.1
    bromobenzene 1853.43
    dibromomethane 2236.18
    1,1,2,2-tetrachloroethane 3149.24
    2-methyl-cyclohexyl acetate 2570.12
    tetrabutyl urea 962.27
    diisobutyl methanol 1849.81
    2-phenylethanol 544.89
    styrene 985.75
    dioctyl adipate 1328.01
    dimethyl sulfate 386.27
    ethyl butyrate 4938.53
    methyl lactate 168.73
    butyl lactate 820.22
    diethyl carbonate 2272.14
    propanediol butyl ether 296.3
    triethyl orthoformate 3910.45
    p-tert-butyltoluene 1505.53
    methyl 4-tert-butylbenzoate 1212.86
    morpholine 2097.85
    tert-butylamine 909.41
    n-dodecanol 371.12
    dimethoxymethane 737.69
    ethylene carbonate 813.94
    cyrene 479.23
    2-ethoxyethyl acetate 1765.02
    2-ethylhexyl acetate 4436.01
    1,2,4-trichlorobenzene 1398.48
    4-methylpyridine 1627.85
    dibutyl ether 4490.21
    2,6-dimethyl-4-heptanol 1849.81
    DEF 1904.6
    dimethyl isosorbide 1909.86
    tetrachloroethylene 1761.98
    eugenol 585.52
    triacetin 1395.14
    span 80 727.22
    1,4-butanediol 30.81
    1,1-dichloroethane 2224.31
    2-methyl-1-pentanol 553.6
    methyl formate 79.09
    2-methyl-1-butanol 558.14
    n-decane 768.04
    butyronitrile 743.55
    3,7-dimethyl-1-octanol 1050.22
    1-chlorooctane 1624.2
    1-chlorotetradecane 573.9
    n-nonane 907.13
    undecane 448.78
    tert-butylcyclohexane 1118.04
    cyclooctane 2131.14
    cyclopentanol 853.7
    tetrahydropyran 5446.86
    tert-amyl methyl ether 2474.51
    2,5,8-trioxanonane 1427.58
    1-hexene 2018.89
    2-isopropoxyethanol 414.02
    2,2,2-trifluoroethanol 36.81
    methyl butyrate 2276.83

    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