4-Isobutyl-2,6-dimethyl-1,3,5-dithiazinane

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  • Identifiers

    CAS number
    101517-86-6

    Molecular formula
    C9H19NS2

    SMILES
    CC1NC(SC(S1)C)CC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Meaty 82.6%
    Roasted 80.93%
    Nutty 74.18%
    Cooked 48.52%
    Beefy 48.09%
    Sulfurous 47.13%
    Savory 44.02%
    Cocoa 41.88%
    Fatty 37.51%
    Onion 36.05%

     

    Flavor
    Roasted 44.24%
    Sulfurous 43.83%
    Meaty 31.4%
    Cocoa 29.08%
    Sulfury 24.95%
    Vegetable 23.83%
    Peanut 22.97%
    Alliaceous 22.35%
    Beefy 22.25%
    Blackberry 22.18%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    4.98 (weak acid)

    Molecular weight
    205.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    270°C

    Flash point

    • 111.83 ˚C est.

  • Synonyms

    • 4-Isobutyl-2,6-dimethyl-1,3,5-dithiazinane
    • ES2CZM828N
    • FEMA no. 3781, 4-isobutyl-
    • 101517-86-6
    • 4H-1,3,5-Dithiazine, dihydro-2,4-dimethyl-6-(2-methylpropyl)-
    • DIHYDRO-6-ISOBUTYL-2,4-DIMETHYL-4H-1,3,5-DITHIAZINE
    • RefChem:524281
    • (+-)-4-ISOBUTYL-2,6-DIMETHYL-1,3,5-DITHIAZINANE
    • 4-ISOBUTYL-2,6-DIMETHYL-1,3,5-DITHIAZINANE, (+-)-
    • UNII-ES2CZM828N
    • (+/-)-4-isobutyl-2,6-dimethyl-1,3,5-dithiazinane
    • 4-Isobutyl-2,6-dimethyl-1,3,5-dithiazinane, (+/-)-
    • Dihydro-2,4-dimethyl-6-(2-methylpropyl)-4H-1,3,5-dithiazine
    • 2,4-dimethyl-6-(2-methylpropyl)-1,3,5-dithiazinane
    • SCHEMBL10513769
    • TWYULKMKVIUSSQ-UHFFFAOYSA-N
    • DTXSID401189203
    • Q27277332
    • 101517-86-6

  • Applications

    4-Isobutyl-2,6-dimethyl-1,3,5-dithiazinane is primarily used as a specialty chemical intermediate in organic synthesis, enabling access to sulfur- and nitrogen-containing heterocycles. It may serve as a building block for specialty polymers and coating formulations, acting as a reactive intermediary in polymer chemistry. In fragrance science, it can be explored as an odorant precursor or fragrance-building block, subject to regulatory constraints. It may also be evaluated as a reactive component in adhesives, sealants, or other formulation systems, where sulfur- and nitrogen-containing heterocycles contribute to performance. These applications are pursued under appropriate safety and regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 289.12
    methanol 248.19
    isopropanol 237.11
    water 1.13
    ethyl acetate 297.72
    n-propanol 266.69
    acetone 476.08
    n-butanol 270.64
    acetonitrile 240.46
    DMF 374.99
    toluene 277.06
    isobutanol 229.16
    1,4-dioxane 640.66
    methyl acetate 251.12
    THF 1427.48
    2-butanone 337.24
    n-pentanol 193.97
    sec-butanol 207.5
    n-hexane 35.15
    ethylene glycol 52.17
    NMP 574.32
    cyclohexane 134.98
    DMSO 514.82
    n-butyl acetate 476.84
    n-octanol 227.58
    chloroform 817.88
    n-propyl acetate 228.2
    acetic acid 357.29
    dichloromethane 570.91
    cyclohexanone 826.29
    propylene glycol 114.55
    isopropyl acetate 220.04
    DMAc 279.72
    2-ethoxyethanol 190.34
    isopentanol 211.15
    n-heptane 100.3
    ethyl formate 256.1
    1,2-dichloroethane 316.36
    n-hexanol 445.84
    2-methoxyethanol 307.7
    isobutyl acetate 196.07
    tetrachloromethane 172.42
    n-pentyl acetate 269.87
    transcutol 554.94
    n-heptanol 214.5
    ethylbenzene 99.26
    MIBK 202.87
    2-propoxyethanol 447.21
    tert-butanol 259.98
    MTBE 221.51
    2-butoxyethanol 257.49
    propionic acid 260.02
    o-xylene 149.62
    formic acid 79.11
    diethyl ether 238.38
    m-xylene 193.68
    p-xylene 147.3
    chlorobenzene 332.39
    dimethyl carbonate 110.6
    n-octane 32.35
    formamide 87.27
    cyclopentanone 951.29
    2-pentanone 328.76
    anisole 185.1
    cyclopentyl methyl ether 525.09
    gamma-butyrolactone 889.81
    1-methoxy-2-propanol 268.21
    pyridine 525.34
    3-pentanone 244.47
    furfural 672.54
    n-dodecane 26.51
    diethylene glycol 247.26
    diisopropyl ether 107.13
    tert-amyl alcohol 207.24
    acetylacetone 362.54
    n-hexadecane 31.52
    acetophenone 201.79
    methyl propionate 227.8
    isopentyl acetate 391.88
    trichloroethylene 649.49
    n-nonanol 195.18
    cyclohexanol 415.73
    benzyl alcohol 180.76
    2-ethylhexanol 292.26
    isooctanol 155.86
    dipropyl ether 312.22
    1,2-dichlorobenzene 258.59
    ethyl lactate 119.56
    propylene carbonate 561.97
    n-methylformamide 192.56
    2-pentanol 185.28
    n-pentane 47.82
    1-propoxy-2-propanol 415.9
    1-methoxy-2-propyl acetate 374.87
    2-(2-methoxypropoxy) propanol 210.33
    mesitylene 125.77
    ε-caprolactone 605.14
    p-cymene 144.64
    epichlorohydrin 613.65
    1,1,1-trichloroethane 394.03
    2-aminoethanol 114.12
    morpholine-4-carbaldehyde 514.88
    sulfolane 893.42
    2,2,4-trimethylpentane 27.46
    2-methyltetrahydrofuran 784.41
    n-hexyl acetate 358.94
    isooctane 23.74
    2-(2-butoxyethoxy)ethanol 295.35
    sec-butyl acetate 156.34
    tert-butyl acetate 235.91
    decalin 42.96
    glycerin 132.26
    diglyme 481.0
    acrylic acid 208.9
    isopropyl myristate 150.69
    n-butyric acid 421.5
    acetyl acetate 243.11
    di(2-ethylhexyl) phthalate 160.97
    ethyl propionate 160.06
    nitromethane 397.09
    1,2-diethoxyethane 286.12
    benzonitrile 300.65
    trioctyl phosphate 135.99
    1-bromopropane 231.16
    gamma-valerolactone 907.26
    n-decanol 147.62
    triethyl phosphate 136.19
    4-methyl-2-pentanol 111.28
    propionitrile 211.31
    vinylene carbonate 463.79
    1,1,2-trichlorotrifluoroethane 426.38
    DMS 185.49
    cumene 75.15
    2-octanol 158.61
    2-hexanone 256.71
    octyl acetate 206.42
    limonene 245.32
    1,2-dimethoxyethane 323.02
    ethyl orthosilicate 140.76
    tributyl phosphate 145.43
    diacetone alcohol 249.57
    N,N-dimethylaniline 124.77
    acrylonitrile 214.2
    aniline 289.81
    1,3-propanediol 191.06
    bromobenzene 339.43
    dibromomethane 430.93
    1,1,2,2-tetrachloroethane 515.56
    2-methyl-cyclohexyl acetate 283.06
    tetrabutyl urea 179.77
    diisobutyl methanol 154.5
    2-phenylethanol 277.88
    styrene 123.91
    dioctyl adipate 199.28
    dimethyl sulfate 151.85
    ethyl butyrate 284.95
    methyl lactate 138.2
    butyl lactate 207.44
    diethyl carbonate 177.15
    propanediol butyl ether 261.87
    triethyl orthoformate 231.24
    p-tert-butyltoluene 146.53
    methyl 4-tert-butylbenzoate 222.59
    morpholine 632.51
    tert-butylamine 161.31
    n-dodecanol 115.3
    dimethoxymethane 280.87
    ethylene carbonate 418.79
    cyrene 257.58
    2-ethoxyethyl acetate 287.73
    2-ethylhexyl acetate 340.67
    1,2,4-trichlorobenzene 323.49
    4-methylpyridine 495.52
    dibutyl ether 229.23
    2,6-dimethyl-4-heptanol 154.5
    DEF 273.1
    dimethyl isosorbide 427.03
    tetrachloroethylene 341.54
    eugenol 194.65
    triacetin 265.78
    span 80 277.55
    1,4-butanediol 93.34
    1,1-dichloroethane 354.46
    2-methyl-1-pentanol 161.96
    methyl formate 195.54
    2-methyl-1-butanol 211.02
    n-decane 49.59
    butyronitrile 294.81
    3,7-dimethyl-1-octanol 188.3
    1-chlorooctane 168.92
    1-chlorotetradecane 66.99
    n-nonane 48.94
    undecane 34.51
    tert-butylcyclohexane 36.81
    cyclooctane 53.12
    cyclopentanol 466.12
    tetrahydropyran 744.42
    tert-amyl methyl ether 174.57
    2,5,8-trioxanonane 336.12
    1-hexene 109.6
    2-isopropoxyethanol 162.47
    2,2,2-trifluoroethanol 128.38
    methyl butyrate 230.48

    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