2-Isopropyl-4,6-dimethyldihydro-1,3,5-dithiazine

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  • Identifiers

    CAS number
    104691-40-9

    Molecular formula
    C8H17NS2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Meaty 82.52%
    Roasted 78.26%
    Nutty 72.7%
    Sulfurous 56.24%
    Beefy 50.74%
    Cooked 49.91%
    Onion 42.92%
    Savory 42.54%
    Fatty 40.76%
    Cocoa 38.58%

     

    Flavor
    Sulfurous 51.35%
    Roasted 43.2%
    Meaty 32.29%
    Alliaceous 25.86%
    Onion 25.58%
    Vegetable 24.89%
    Cocoa 24.44%
    Sulfury 24.13%
    Chicken 23.04%
    Bouillon 22.33%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    4.66 (weak acid)

    Molecular weight
    191.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    250°C

    Flash point

    • 101.87 ˚C est.

  • Synonyms

    • 2-isopropyl-4,6-dimethyl-1,3,5-dithiazinane
    • 104691-40-9
    • UNII-215S2I93XT
    • 215S2I93XT
    • 4H-1,3,5-Dithiazine, dihydro-4,6-dimethyl-2-(1-methylethyl)-
    • DTXSID901239807
    • Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine
    • 2-Isopropyl-4,6-dimethyldihydro-1,3,5-dithiazine
    • 4,6-dimethyl-2-(propan-2-yl)-1,3,5-dithiazinane
    • 4,6-dimethyl-2-propan-2-yl-1,3,5-dithiazinane
    • SCHEMBL10515066
    • CHEBI:173915
    • 5,6-Dihydro-4,6-dimethyl-2-isopropyl-4H-1,3,5-dithiazine
    • DTXCID701670716
    • FEMA NO. 3782, 2-ISOPROPYL
    • Q27253514
    • 4,6-dimethyl-2-(1-methyl ethyl) dihydro-1,3,5-dithiazine
    • 1,3,5-Dithiazine, perhydro-4,6-dimethyl-2-(1-methylethyl)
    • DIHYDRO-2-ISOPROPYL-4,6-DIMETHYL-4H-1,3,5-DITHIAZINE
    • Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine, 9CI

  • Applications

    2-Isopropyl-4,6-dimethyldihydro-1,3,5-dithiazine (CAS 104691-40-9) is primarily used as an intermediate in organic synthesis, providing a building block for the preparation of more complex molecules in pharmaceutical and agrochemical development; it may also serve as a reactive precursor in the formulation of specialty polymers and coatings. In research and development, it is evaluated as a source of novel heterocyclic chemistries and derivative libraries; and, under appropriate formulation constraints, it may be explored as an odorant or fragrance-related intermediate in niche perfumery applications. Overall, its applications are centered on synthetic intermediate roles across pharmaceutical, agrochemical, polymer, and fragrance contexts, within applicable regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 96.69
    methanol 103.6
    isopropanol 97.93
    water 0.64
    ethyl acetate 231.74
    n-propanol 107.92
    acetone 364.91
    n-butanol 106.36
    acetonitrile 133.78
    DMF 449.44
    toluene 165.7
    isobutanol 95.46
    1,4-dioxane 399.45
    methyl acetate 213.95
    THF 907.87
    2-butanone 283.95
    n-pentanol 72.19
    sec-butanol 93.06
    n-hexane 10.82
    ethylene glycol 39.08
    NMP 576.72
    cyclohexane 33.78
    DMSO 497.63
    n-butyl acetate 232.79
    n-octanol 106.3
    chloroform 471.97
    n-propyl acetate 130.0
    acetic acid 128.18
    dichloromethane 360.0
    cyclohexanone 593.38
    propylene glycol 62.75
    isopropyl acetate 179.59
    DMAc 369.44
    2-ethoxyethanol 114.85
    isopentanol 90.94
    n-heptane 25.02
    ethyl formate 151.77
    1,2-dichloroethane 238.07
    n-hexanol 144.4
    2-methoxyethanol 206.96
    isobutyl acetate 117.53
    tetrachloromethane 110.27
    n-pentyl acetate 166.28
    transcutol 268.78
    n-heptanol 92.65
    ethylbenzene 60.55
    MIBK 161.49
    2-propoxyethanol 238.78
    tert-butanol 131.35
    MTBE 151.37
    2-butoxyethanol 138.69
    propionic acid 136.61
    o-xylene 106.39
    formic acid 32.59
    diethyl ether 151.93
    m-xylene 126.54
    p-xylene 84.9
    chlorobenzene 225.04
    dimethyl carbonate 119.99
    n-octane 14.19
    formamide 44.17
    cyclopentanone 855.49
    2-pentanone 258.35
    anisole 137.24
    cyclopentyl methyl ether 374.27
    gamma-butyrolactone 755.51
    1-methoxy-2-propanol 199.06
    pyridine 298.09
    3-pentanone 228.3
    furfural 534.68
    n-dodecane 12.3
    diethylene glycol 169.86
    diisopropyl ether 63.8
    tert-amyl alcohol 109.57
    acetylacetone 369.71
    n-hexadecane 14.9
    acetophenone 165.19
    methyl propionate 216.8
    isopentyl acetate 217.77
    trichloroethylene 487.77
    n-nonanol 92.27
    cyclohexanol 173.48
    benzyl alcohol 111.1
    2-ethylhexanol 104.37
    isooctanol 76.1
    dipropyl ether 139.06
    1,2-dichlorobenzene 207.27
    ethyl lactate 87.16
    propylene carbonate 393.73
    n-methylformamide 155.27
    2-pentanol 81.65
    n-pentane 14.69
    1-propoxy-2-propanol 190.92
    1-methoxy-2-propyl acetate 259.39
    2-(2-methoxypropoxy) propanol 127.32
    mesitylene 87.16
    ε-caprolactone 421.89
    p-cymene 78.4
    epichlorohydrin 497.25
    1,1,1-trichloroethane 327.07
    2-aminoethanol 64.92
    morpholine-4-carbaldehyde 442.93
    sulfolane 967.12
    2,2,4-trimethylpentane 14.07
    2-methyltetrahydrofuran 482.01
    n-hexyl acetate 215.4
    isooctane 10.92
    2-(2-butoxyethoxy)ethanol 153.4
    sec-butyl acetate 105.33
    tert-butyl acetate 211.25
    decalin 19.22
    glycerin 101.67
    diglyme 284.53
    acrylic acid 125.79
    isopropyl myristate 93.52
    n-butyric acid 200.17
    acetyl acetate 196.34
    di(2-ethylhexyl) phthalate 88.17
    ethyl propionate 123.04
    nitromethane 260.29
    1,2-diethoxyethane 161.52
    benzonitrile 185.72
    trioctyl phosphate 78.64
    1-bromopropane 140.88
    gamma-valerolactone 765.47
    n-decanol 69.48
    triethyl phosphate 95.24
    4-methyl-2-pentanol 57.81
    propionitrile 135.74
    vinylene carbonate 312.13
    1,1,2-trichlorotrifluoroethane 321.81
    DMS 173.63
    cumene 51.0
    2-octanol 80.15
    2-hexanone 153.38
    octyl acetate 117.97
    limonene 118.62
    1,2-dimethoxyethane 216.35
    ethyl orthosilicate 87.97
    tributyl phosphate 86.79
    diacetone alcohol 201.9
    N,N-dimethylaniline 101.32
    acrylonitrile 159.73
    aniline 165.26
    1,3-propanediol 96.25
    bromobenzene 242.89
    dibromomethane 248.37
    1,1,2,2-tetrachloroethane 392.44
    2-methyl-cyclohexyl acetate 157.54
    tetrabutyl urea 109.01
    diisobutyl methanol 75.72
    2-phenylethanol 148.58
    styrene 77.73
    dioctyl adipate 115.23
    dimethyl sulfate 238.54
    ethyl butyrate 154.37
    methyl lactate 131.55
    butyl lactate 133.44
    diethyl carbonate 104.4
    propanediol butyl ether 145.86
    triethyl orthoformate 123.91
    p-tert-butyltoluene 84.01
    methyl 4-tert-butylbenzoate 165.86
    morpholine 350.66
    tert-butylamine 72.68
    n-dodecanol 54.39
    dimethoxymethane 274.8
    ethylene carbonate 276.34
    cyrene 184.24
    2-ethoxyethyl acetate 203.8
    2-ethylhexyl acetate 192.0
    1,2,4-trichlorobenzene 261.31
    4-methylpyridine 316.63
    dibutyl ether 115.28
    2,6-dimethyl-4-heptanol 75.72
    DEF 249.05
    dimethyl isosorbide 288.93
    tetrachloroethylene 248.24
    eugenol 141.49
    triacetin 188.14
    span 80 138.69
    1,4-butanediol 49.18
    1,1-dichloroethane 260.28
    2-methyl-1-pentanol 65.43
    methyl formate 164.13
    2-methyl-1-butanol 91.28
    n-decane 21.76
    butyronitrile 144.93
    3,7-dimethyl-1-octanol 97.01
    1-chlorooctane 91.06
    1-chlorotetradecane 36.57
    n-nonane 21.51
    undecane 15.76
    tert-butylcyclohexane 20.08
    cyclooctane 17.5
    cyclopentanol 225.96
    tetrahydropyran 393.05
    tert-amyl methyl ether 134.74
    2,5,8-trioxanonane 197.61
    1-hexene 40.4
    2-isopropoxyethanol 98.03
    2,2,2-trifluoroethanol 78.29
    methyl butyrate 156.73

    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