Heptyl methyl sulfide

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  • Identifiers

    CAS number
    20291-61-6

    Molecular formula
    C8H18S

    SMILES
    CCCCCCCSC

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sulfurous 81.06%
    Green 79.38%
    Vegetable 68.97%
    Meaty 63.03%
    Alliaceous 61.75%
    Onion 58.62%
    Savory 54.73%
    Tropical 53.03%
    Fruity 50.88%
    Roasted 47.79%

     

    Flavor
    Green 44.04%
    Sulfurous 43.92%
    Onion 41.26%
    Garlic 34.63%
    Burnt 30.89%
    Herbal 30.51%
    Fatty 29.33%
    Sulfury 28.94%
    Rose 27.69%
    Meaty 27.64%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    7.5 (neutral)

    Molecular weight
    146.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    192°C

    Flash point

    • 66.7 ˚C est.

  • Synonyms

    • Heptyl methyl sulfide
    • 20291-61-6
    • Methyl heptyl sulfide
    • W6Y753210I
    • RefChem:783743
    • 653-175-6
    • n-Heptyl methyl sulfide
    • 1-methylsulfanylheptane
    • HEPTANETHIOL, METHYL-
    • 1-(Methylsulfanyl)heptane
    • Heptane, 1-(methylthio)-
    • Sulfide, heptyl methyl
    • MFCD00027314
    • Methyl heptanethiol
    • Methylheptane-1-thiol
    • EINECS 264-506-5
    • 2-Thianonane
    • UNII-W6Y753210I
    • heptyl(methyl)sulfane
    • 2-heptyl-methylsulfide
    • Methyl n-heptyl sulfide
    • 1-(Methylsulfanyl)heptane #
    • SCHEMBL200934
    • SCHEMBL200935
    • SCHEMBL290508
    • SCHEMBL321620
    • SCHEMBL4253724
    • SCHEMBL28319175
    • DTXSID70213286
    • AKOS024334034
    • SY053560
    • DB-045161
    • CS-0336542
    • H0613
    • NS00035586
    • D90918
    • Q27292411
    • 20291-61-6

  • Applications

    For Heptyl methyl sulfide (CAS 20291-61-6), key applications include: as an odorant/fragrance ingredient in perfumery and cosmetics to contribute sulfurous notes; used as an intermediate in organic synthesis, providing a thioether building block for more complex sulfur-containing compounds; may serve as a processing aid or low-polarity solvent in specialty formulations; and may appear as an odorant additive in household products to modulate aroma. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9274.66
    methanol 4681.49
    isopropanol 9918.67
    water 0.05
    ethyl acetate 13857.13
    n-propanol 9796.22
    acetone 21004.78
    n-butanol 12323.62
    acetonitrile 7659.98
    DMF 6228.07
    toluene 7368.07
    isobutanol 7669.61
    1,4-dioxane 18700.93
    methyl acetate 7829.01
    THF 34543.98
    2-butanone 14471.04
    n-pentanol 7342.14
    sec-butanol 9482.26
    n-hexane 9547.69
    ethylene glycol 429.09
    NMP 4863.88
    cyclohexane 19593.76
    DMSO 10443.92
    n-butyl acetate 23413.6
    n-octanol 3416.55
    chloroform 16728.05
    n-propyl acetate 9120.53
    acetic acid 3886.26
    dichloromethane 15321.62
    cyclohexanone 21859.98
    propylene glycol 995.61
    isopropyl acetate 8431.2
    DMAc 3668.97
    2-ethoxyethanol 5155.69
    isopentanol 9411.7
    n-heptane 13505.24
    ethyl formate 5076.51
    1,2-dichloroethane 13622.88
    n-hexanol 13754.7
    2-methoxyethanol 7746.58
    isobutyl acetate 4695.53
    tetrachloromethane 5540.36
    n-pentyl acetate 6330.5
    transcutol 14355.92
    n-heptanol 4237.48
    ethylbenzene 2822.03
    MIBK 7709.69
    2-propoxyethanol 10446.41
    tert-butanol 12347.25
    MTBE 15893.55
    2-butoxyethanol 4549.35
    propionic acid 4198.25
    o-xylene 2999.57
    formic acid 293.47
    diethyl ether 26292.73
    m-xylene 3538.21
    p-xylene 3379.09
    chlorobenzene 6118.61
    dimethyl carbonate 1173.69
    n-octane 2550.94
    formamide 587.18
    cyclopentanone 17224.31
    2-pentanone 16246.41
    anisole 3620.77
    cyclopentyl methyl ether 18292.37
    gamma-butyrolactone 10712.76
    1-methoxy-2-propanol 6503.09
    pyridine 13358.74
    3-pentanone 9526.01
    furfural 5689.29
    n-dodecane 890.45
    diethylene glycol 2879.78
    diisopropyl ether 7704.47
    tert-amyl alcohol 8372.82
    acetylacetone 8912.19
    n-hexadecane 1075.14
    acetophenone 2624.97
    methyl propionate 6501.19
    isopentyl acetate 13565.43
    trichloroethylene 14960.79
    n-nonanol 2895.39
    cyclohexanol 11702.83
    benzyl alcohol 2362.98
    2-ethylhexanol 9802.59
    isooctanol 3322.64
    dipropyl ether 27433.52
    1,2-dichlorobenzene 4050.2
    ethyl lactate 1305.99
    propylene carbonate 5459.83
    n-methylformamide 2747.11
    2-pentanol 9657.78
    n-pentane 8350.89
    1-propoxy-2-propanol 11657.52
    1-methoxy-2-propyl acetate 7742.79
    2-(2-methoxypropoxy) propanol 1807.18
    mesitylene 2316.67
    ε-caprolactone 12252.46
    p-cymene 3298.1
    epichlorohydrin 12770.87
    1,1,1-trichloroethane 14990.23
    2-aminoethanol 1469.14
    morpholine-4-carbaldehyde 5746.61
    sulfolane 9193.37
    2,2,4-trimethylpentane 1818.45
    2-methyltetrahydrofuran 27944.8
    n-hexyl acetate 6097.3
    isooctane 1705.58
    2-(2-butoxyethoxy)ethanol 3522.76
    sec-butyl acetate 5083.29
    tert-butyl acetate 8320.25
    decalin 2707.72
    glycerin 916.84
    diglyme 8439.72
    acrylic acid 2086.89
    isopropyl myristate 2209.08
    n-butyric acid 10632.38
    acetyl acetate 4697.3
    di(2-ethylhexyl) phthalate 894.13
    ethyl propionate 5778.41
    nitromethane 5775.74
    1,2-diethoxyethane 15937.63
    benzonitrile 4405.25
    trioctyl phosphate 977.92
    1-bromopropane 18143.02
    gamma-valerolactone 13578.3
    n-decanol 2032.4
    triethyl phosphate 2042.12
    4-methyl-2-pentanol 4214.18
    propionitrile 8527.5
    vinylene carbonate 3731.63
    1,1,2-trichlorotrifluoroethane 4982.85
    DMS 1984.37
    cumene 1546.92
    2-octanol 2807.44
    2-hexanone 10907.32
    octyl acetate 2440.28
    limonene 8059.67
    1,2-dimethoxyethane 13007.87
    ethyl orthosilicate 2492.13
    tributyl phosphate 1394.33
    diacetone alcohol 5306.6
    N,N-dimethylaniline 1926.0
    acrylonitrile 5778.27
    aniline 5065.09
    1,3-propanediol 3448.96
    bromobenzene 7242.74
    dibromomethane 14937.79
    1,1,2,2-tetrachloroethane 12446.64
    2-methyl-cyclohexyl acetate 4475.22
    tetrabutyl urea 1875.23
    diisobutyl methanol 5321.19
    2-phenylethanol 3695.8
    styrene 3968.97
    dioctyl adipate 2056.18
    dimethyl sulfate 1382.12
    ethyl butyrate 12682.97
    methyl lactate 1239.13
    butyl lactate 2677.43
    diethyl carbonate 4525.4
    propanediol butyl ether 2209.75
    triethyl orthoformate 6724.68
    p-tert-butyltoluene 3031.37
    methyl 4-tert-butylbenzoate 1634.12
    morpholine 21493.65
    tert-butylamine 11697.72
    n-dodecanol 1541.49
    dimethoxymethane 6771.7
    ethylene carbonate 4624.23
    cyrene 1282.11
    2-ethoxyethyl acetate 5135.7
    2-ethylhexyl acetate 11535.56
    1,2,4-trichlorobenzene 3746.46
    4-methylpyridine 11162.08
    dibutyl ether 12878.42
    2,6-dimethyl-4-heptanol 5321.19
    DEF 9164.06
    dimethyl isosorbide 3408.1
    tetrachloroethylene 9042.89
    eugenol 1336.63
    triacetin 2372.72
    span 80 2448.36
    1,4-butanediol 1121.81
    1,1-dichloroethane 16290.7
    2-methyl-1-pentanol 5335.82
    methyl formate 1977.72
    2-methyl-1-butanol 7608.7
    n-decane 2091.85
    butyronitrile 14347.37
    3,7-dimethyl-1-octanol 3918.07
    1-chlorooctane 4388.53
    1-chlorotetradecane 1310.09
    n-nonane 2631.57
    undecane 1292.01
    tert-butylcyclohexane 2307.57
    cyclooctane 5143.54
    cyclopentanol 9706.73
    tetrahydropyran 40583.04
    tert-amyl methyl ether 9003.6
    2,5,8-trioxanonane 3639.2
    1-hexene 17059.48
    2-isopropoxyethanol 3840.54
    2,2,2-trifluoroethanol 641.83
    methyl butyrate 8563.46

    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