Methyl octyl sulfide

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  • Identifiers

    CAS number
    3698-95-1

    Molecular formula
    C9H20S

    SMILES
    CCCCCCCCSC

  • Odor profile

    Fragrance
    Sulfurous 81.25%
    Green 74.68%
    Vegetable 64.58%
    Meaty 64.33%
    Alliaceous 58.66%
    Onion 54.93%
    Fruity 54.62%
    Savory 54.22%
    Tropical 53.16%
    Roasted 48.51%

     

    Flavor
    Sulfurous 37.93%
    Green 37.05%
    Onion 34.34%
    Waxy 29.27%
    Fatty 29.14%
    Garlic 28.81%
    Herbal 27.86%
    Burnt 27.81%
    Violet-leaf 27.01%
    Rose 26.64%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.47 (neutral)

    Molecular weight
    160.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    214°C

    Flash point

    • 80.6 ˚C est.

    Solubility expt.

    • Soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Methyl n-octyl sulfide
    • methyl octyl sulfide
    • 3698-95-1
    • 1-methylsulfanyloctane
    • Octane, 1-(methylthio)-
    • Methyl octyl sulphide
    • methyl(octyl)sulfane
    • Octyl methyl sulfide
    • Sulfide, methyl octyl
    • n-octyl methyl sulfide
    • 2-Thiadecane
    • UNII-L68L019D9G
    • L68L019D9G
    • (METHYLTHIO)OCTANE
    • 1-METHYLTHIOOCTANE
    • EINECS 223-029-2
    • FEMA NO. 4573
    • DTXSID00190470
    • Methyl n-octyl sulphide
    • methylthio-octane
    • MFCD00039990
    • nOctyl methyl sulfide
    • Octane, 1(Methylthio)
    • 1-(Methylsulfanyl)octane #
    • SCHEMBL200481
    • DTXCID10112961
    • AKOS015897464
    • DB-049049
    • CS-0451724
    • M0379
    • NS00022113
    • D91326
    • Q27282764

  • Applications

    Methyl octyl sulfide (CAS number: 3698-95-1) is used primarily in perfumery as an odorant and may function as a fragrance fixative in formulations. It can act as a nonpolar solvent or processing aid in industrial manufacturing for various nonpolar materials, and may be considered as a processing aid or solvent in formulation workflows. As a thioether, it is also employed as an intermediate in the synthesis of sulfur-containing compounds, and may be evaluated for cosmetic/personal care applications within permitted formulations. Applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6541.61
    methanol 3042.98
    isopropanol 7389.07
    water 0.02
    ethyl acetate 11585.18
    n-propanol 7209.74
    acetone 16353.66
    n-butanol 9346.84
    acetonitrile 5317.86
    DMF 5107.52
    toluene 6755.28
    isobutanol 5909.07
    1,4-dioxane 16131.88
    methyl acetate 6550.08
    THF 30430.85
    2-butanone 12389.69
    n-pentanol 6065.07
    sec-butanol 7492.16
    n-hexane 9355.0
    ethylene glycol 276.89
    NMP 4414.63
    cyclohexane 19170.87
    DMSO 9039.25
    n-butyl acetate 21825.9
    n-octanol 3152.89
    chloroform 14745.4
    n-propyl acetate 8769.41
    acetic acid 2801.9
    dichloromethane 14009.01
    cyclohexanone 19812.64
    propylene glycol 721.53
    isopropyl acetate 7649.56
    DMAc 3363.78
    2-ethoxyethanol 4329.72
    isopentanol 7768.52
    n-heptane 13781.55
    ethyl formate 4127.98
    1,2-dichloroethane 12769.01
    n-hexanol 11785.57
    2-methoxyethanol 5908.43
    isobutyl acetate 4673.4
    tetrachloromethane 4578.02
    n-pentyl acetate 6151.16
    transcutol 13706.19
    n-heptanol 3782.82
    ethylbenzene 2810.17
    MIBK 7210.23
    2-propoxyethanol 8799.04
    tert-butanol 10139.06
    MTBE 14244.83
    2-butoxyethanol 4069.59
    propionic acid 3158.97
    o-xylene 2950.37
    formic acid 178.47
    diethyl ether 22589.15
    m-xylene 3367.98
    p-xylene 3357.15
    chlorobenzene 5569.52
    dimethyl carbonate 1014.82
    n-octane 2586.38
    formamide 395.33
    cyclopentanone 15283.27
    2-pentanone 14143.67
    anisole 3486.46
    cyclopentyl methyl ether 16653.38
    gamma-butyrolactone 9322.71
    1-methoxy-2-propanol 5359.92
    pyridine 11739.17
    3-pentanone 8582.73
    furfural 4918.11
    n-dodecane 918.58
    diethylene glycol 2297.63
    diisopropyl ether 7385.11
    tert-amyl alcohol 7257.65
    acetylacetone 7919.93
    n-hexadecane 1117.03
    acetophenone 2595.13
    methyl propionate 5452.28
    isopentyl acetate 13255.22
    trichloroethylene 13623.67
    n-nonanol 2783.17
    cyclohexanol 9949.04
    benzyl alcohol 2152.95
    2-ethylhexanol 9177.45
    isooctanol 3149.09
    dipropyl ether 26853.84
    1,2-dichlorobenzene 3788.58
    ethyl lactate 1261.7
    propylene carbonate 4849.28
    n-methylformamide 1995.82
    2-pentanol 7976.79
    n-pentane 7461.87
    1-propoxy-2-propanol 10592.08
    1-methoxy-2-propyl acetate 7375.22
    2-(2-methoxypropoxy) propanol 1793.42
    mesitylene 2283.54
    ε-caprolactone 11381.76
    p-cymene 3315.9
    epichlorohydrin 11646.75
    1,1,1-trichloroethane 13266.74
    2-aminoethanol 1003.47
    morpholine-4-carbaldehyde 5247.57
    sulfolane 8785.45
    2,2,4-trimethylpentane 1742.98
    2-methyltetrahydrofuran 24351.02
    n-hexyl acetate 5915.0
    isooctane 1637.91
    2-(2-butoxyethoxy)ethanol 3407.11
    sec-butyl acetate 5182.25
    tert-butyl acetate 7996.18
    decalin 2885.74
    glycerin 690.68
    diglyme 8338.01
    acrylic acid 1530.45
    isopropyl myristate 2306.97
    n-butyric acid 8282.7
    acetyl acetate 4098.6
    di(2-ethylhexyl) phthalate 900.91
    ethyl propionate 5603.43
    nitromethane 4319.43
    1,2-diethoxyethane 15705.61
    benzonitrile 3857.36
    trioctyl phosphate 1000.05
    1-bromopropane 16701.75
    gamma-valerolactone 12132.54
    n-decanol 1957.61
    triethyl phosphate 2122.02
    4-methyl-2-pentanol 3783.52
    propionitrile 6469.65
    vinylene carbonate 3199.52
    1,1,2-trichlorotrifluoroethane 4564.84
    DMS 1930.83
    cumene 1606.15
    2-octanol 2634.0
    2-hexanone 10239.02
    octyl acetate 2476.39
    limonene 8083.83
    1,2-dimethoxyethane 11970.1
    ethyl orthosilicate 2590.62
    tributyl phosphate 1419.69
    diacetone alcohol 4989.88
    N,N-dimethylaniline 1993.92
    acrylonitrile 4426.47
    aniline 4513.67
    1,3-propanediol 2455.05
    bromobenzene 6750.19
    dibromomethane 13503.78
    1,1,2,2-tetrachloroethane 12006.83
    2-methyl-cyclohexyl acetate 4563.1
    tetrabutyl urea 1926.52
    diisobutyl methanol 5286.87
    2-phenylethanol 3341.6
    styrene 3870.04
    dioctyl adipate 2159.13
    dimethyl sulfate 1275.61
    ethyl butyrate 12417.84
    methyl lactate 1079.4
    butyl lactate 2624.26
    diethyl carbonate 4483.67
    propanediol butyl ether 1973.13
    triethyl orthoformate 6849.85
    p-tert-butyltoluene 3078.14
    methyl 4-tert-butylbenzoate 1705.87
    morpholine 18440.27
    tert-butylamine 9834.6
    n-dodecanol 1507.92
    dimethoxymethane 5877.88
    ethylene carbonate 4013.57
    cyrene 1269.53
    2-ethoxyethyl acetate 4980.14
    2-ethylhexyl acetate 11300.83
    1,2,4-trichlorobenzene 3553.75
    4-methylpyridine 9936.93
    dibutyl ether 13015.96
    2,6-dimethyl-4-heptanol 5286.87
    DEF 8322.9
    dimethyl isosorbide 3404.38
    tetrachloroethylene 8265.83
    eugenol 1324.04
    triacetin 2390.77
    span 80 2373.26
    1,4-butanediol 833.87
    1,1-dichloroethane 14371.32
    2-methyl-1-pentanol 4667.85
    methyl formate 1450.15
    2-methyl-1-butanol 6145.52
    n-decane 2175.11
    butyronitrile 11333.46
    3,7-dimethyl-1-octanol 3809.71
    1-chlorooctane 4507.38
    1-chlorotetradecane 1371.05
    n-nonane 2725.45
    undecane 1333.57
    tert-butylcyclohexane 2394.42
    cyclooctane 5149.91
    cyclopentanol 7899.09
    tetrahydropyran 35931.62
    tert-amyl methyl ether 8445.78
    2,5,8-trioxanonane 3630.68
    1-hexene 16123.96
    2-isopropoxyethanol 3504.3
    2,2,2-trifluoroethanol 466.5
    methyl butyrate 8061.04

    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