1-(Methylsulfanyl)dodecane

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  • Identifiers

    CAS number
    3698-89-3

    Molecular formula
    C13H28S

    SMILES
    CCCCCCCCCCCCSC

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sulfurous 73.96%
    Meaty 63.67%
    Fatty 56.29%
    Green 50.01%
    Savory 49.33%
    Vegetable 46.17%
    Alliaceous 44.91%
    Fruity 43.45%
    Roasted 42.65%
    Onion 40.82%

     

    Flavor
    Waxy 38.97%
    Alkane 35.97%
    Fatty 25.4%
    Fat 24.32%
    Violet-leaf 24.0%
    Delicate 23.99%
    Citrus peel 23.86%
    Slightly waxy 23.74%
    Skunky 23.71%
    Incense 23.64%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    6.5

    pKa est.
    7.21 (neutral)

    Molecular weight
    216.43 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    287°C

    Flash point

    • 127.9 ˚C est.

  • Synonyms

    • Dodecyl methyl sulfide
    • 3698-89-3
    • 2-Thiatetradecane
    • 1-(Methylsulfanyl)dodecane
    • Methyl lauryl sulfide
    • Methylthiododecane
    • 1-methylsulfanyldodecane
    • Sulfide, dodecyl methyl
    • Dodecane, 1-(methylthio)-
    • Dodecyl methyl sulphide
    • Methyl n-dodecyl sulfide
    • N-DODECYL METHYL SULFIDE
    • 1-Methylthiododecane
    • NSC 87889
    • 77BO1DV08U
    • DTXSID2044929
    • n-Dodecylmethyl sulfide
    • 1-(Methylthio)dodecane
    • EINECS 223-028-7
    • NSC-87889
    • METHYL DODECYL SULFIDE
    • DTXCID0024929
    • EC 223-028-7
    • UNII-77BO1DV08U
    • MFCD00015073
    • dodecyl(methyl)sulfane
    • Dodecyl methyl sulfide, 97%
    • SCHEMBL199243
    • SCHEMBL4933524
    • CHEMBL3184767
    • Sulfide, dodecyl methyl (8CI)
    • NSC87889
    • Tox21_301265
    • AKOS015852585
    • NCGC00256235-01
    • BS-43790
    • CAS-3698-89-3
    • CS-0316057
    • D3767
    • NS00004991
    • D90223
    • Q27266575
    • 223-028-7

  • Applications

    1-(Methylsulfanyl)dodecane (CAS 3698-89-3) is a long-chain alkyl sulfide bearing a methylsulfanyl (-S-CH3) group at the 1-position of a dodecane chain. In industry, compounds of this type are typically used as: 1) intermediates in organic synthesis to introduce a sulfur-containing linkage; 2) sulfur-containing lubricant additives (friction modifiers/antiwear agents) for metalworking fluids and lubricants; 3) processing aids or additives in polymer and plastics formulations to adjust processing and lubricating properties; 4) additives in coatings or inks to improve slip and surface properties. Actual usage is formulation- and regulation-dependent.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1118.95
    methanol 396.33
    isopropanol 1674.78
    water 0.0
    ethyl acetate 5465.44
    n-propanol 1665.95
    acetone 5540.3
    n-butanol 2354.12
    acetonitrile 1184.33
    DMF 2182.74
    toluene 3753.29
    isobutanol 1669.23
    1,4-dioxane 7187.48
    methyl acetate 2807.66
    THF 16186.89
    2-butanone 5284.07
    n-pentanol 1675.33
    sec-butanol 2096.24
    n-hexane 4225.11
    ethylene glycol 42.18
    NMP 3248.42
    cyclohexane 12290.51
    DMSO 3811.01
    n-butyl acetate 10776.43
    n-octanol 1554.27
    chloroform 8192.64
    n-propyl acetate 4977.32
    acetic acid 747.98
    dichloromethane 7806.15
    cyclohexanone 12017.28
    propylene glycol 152.42
    isopropyl acetate 4518.33
    DMAc 2163.38
    2-ethoxyethanol 1545.92
    isopentanol 2606.62
    n-heptane 8277.4
    ethyl formate 1680.38
    1,2-dichloroethane 7090.74
    n-hexanol 3512.82
    2-methoxyethanol 1725.54
    isobutyl acetate 3170.09
    tetrachloromethane 2616.15
    n-pentyl acetate 4588.24
    transcutol 7093.4
    n-heptanol 1663.09
    ethylbenzene 1785.6
    MIBK 4206.48
    2-propoxyethanol 3110.77
    tert-butanol 3357.57
    MTBE 6578.66
    2-butoxyethanol 2050.75
    propionic acid 968.94
    o-xylene 2068.26
    formic acid 34.87
    diethyl ether 8704.75
    m-xylene 2102.16
    p-xylene 2300.47
    chlorobenzene 3332.43
    dimethyl carbonate 587.2
    n-octane 1755.97
    formamide 99.64
    cyclopentanone 9433.55
    2-pentanone 6718.24
    anisole 2298.49
    cyclopentyl methyl ether 10253.61
    gamma-butyrolactone 5787.95
    1-methoxy-2-propanol 1933.04
    pyridine 6057.53
    3-pentanone 4725.18
    furfural 3083.93
    n-dodecane 569.37
    diethylene glycol 729.38
    diisopropyl ether 4198.23
    tert-amyl alcohol 2922.15
    acetylacetone 4487.63
    n-hexadecane 714.25
    acetophenone 2063.38
    methyl propionate 2765.02
    isopentyl acetate 7524.23
    trichloroethylene 8137.57
    n-nonanol 1534.53
    cyclohexanol 4561.01
    benzyl alcohol 1105.5
    2-ethylhexanol 4025.76
    isooctanol 1738.33
    dipropyl ether 15396.9
    1,2-dichlorobenzene 2741.82
    ethyl lactate 798.96
    propylene carbonate 3201.39
    n-methylformamide 613.43
    2-pentanol 2529.62
    n-pentane 3038.75
    1-propoxy-2-propanol 4543.9
    1-methoxy-2-propyl acetate 4531.71
    2-(2-methoxypropoxy) propanol 1262.66
    mesitylene 1613.52
    ε-caprolactone 7108.66
    p-cymene 2264.27
    epichlorohydrin 6882.19
    1,1,1-trichloroethane 8313.8
    2-aminoethanol 188.64
    morpholine-4-carbaldehyde 3185.08
    sulfolane 6345.97
    2,2,4-trimethylpentane 992.86
    2-methyltetrahydrofuran 12948.06
    n-hexyl acetate 4179.24
    isooctane 904.8
    2-(2-butoxyethoxy)ethanol 2104.05
    sec-butyl acetate 3707.29
    tert-butyl acetate 5546.25
    decalin 2223.63
    glycerin 179.91
    diglyme 5492.8
    acrylic acid 475.62
    isopropyl myristate 1905.75
    n-butyric acid 3039.32
    acetyl acetate 2364.69
    di(2-ethylhexyl) phthalate 722.92
    ethyl propionate 3887.15
    nitromethane 1581.12
    1,2-diethoxyethane 8978.3
    benzonitrile 1969.98
    trioctyl phosphate 787.74
    1-bromopropane 8110.28
    gamma-valerolactone 7066.12
    n-decanol 1103.5
    triethyl phosphate 1939.72
    4-methyl-2-pentanol 1637.82
    propionitrile 2036.4
    vinylene carbonate 1929.99
    1,1,2-trichlorotrifluoroethane 2727.49
    DMS 1450.05
    cumene 1212.61
    2-octanol 1447.78
    2-hexanone 5319.52
    octyl acetate 1912.33
    limonene 5446.07
    1,2-dimethoxyethane 5670.66
    ethyl orthosilicate 2255.57
    tributyl phosphate 1105.09
    diacetone alcohol 3101.92
    N,N-dimethylaniline 1565.44
    acrylonitrile 1349.15
    aniline 2070.9
    1,3-propanediol 546.77
    bromobenzene 4449.5
    dibromomethane 6925.56
    1,1,2,2-tetrachloroethane 8150.59
    2-methyl-cyclohexyl acetate 3662.34
    tetrabutyl urea 1547.41
    diisobutyl methanol 3188.74
    2-phenylethanol 1552.18
    styrene 2258.59
    dioctyl adipate 1940.02
    dimethyl sulfate 940.38
    ethyl butyrate 8070.65
    methyl lactate 531.22
    butyl lactate 1800.52
    diethyl carbonate 3326.44
    propanediol butyl ether 1011.04
    triethyl orthoformate 5236.71
    p-tert-butyltoluene 2210.46
    methyl 4-tert-butylbenzoate 1695.36
    morpholine 8005.05
    tert-butylamine 3291.89
    n-dodecanol 886.69
    dimethoxymethane 2712.85
    ethylene carbonate 2361.15
    cyrene 1006.68
    2-ethoxyethyl acetate 3431.47
    2-ethylhexyl acetate 6960.53
    1,2,4-trichlorobenzene 2800.65
    4-methylpyridine 5123.97
    dibutyl ether 8266.24
    2,6-dimethyl-4-heptanol 3188.74
    DEF 4955.94
    dimethyl isosorbide 2807.55
    tetrachloroethylene 4947.58
    eugenol 1074.62
    triacetin 2245.33
    span 80 1513.65
    1,4-butanediol 210.99
    1,1-dichloroethane 6845.83
    2-methyl-1-pentanol 1788.75
    methyl formate 525.11
    2-methyl-1-butanol 2105.67
    n-decane 1435.82
    butyronitrile 3617.72
    3,7-dimethyl-1-octanol 2195.44
    1-chlorooctane 3082.22
    1-chlorotetradecane 965.39
    n-nonane 1725.28
    undecane 845.18
    tert-butylcyclohexane 1659.68
    cyclooctane 3567.08
    cyclopentanol 3490.02
    tetrahydropyran 16961.8
    tert-amyl methyl ether 4683.15
    2,5,8-trioxanonane 2651.93
    1-hexene 6039.07
    2-isopropoxyethanol 1596.08
    2,2,2-trifluoroethanol 185.88
    methyl butyrate 5163.5

    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