Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine

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  • Identifiers

    CAS number
    104691-37-4

    Molecular formula
    C9H19NS2

    SMILES
    CCC(C)C1NC(SC(S1)C)C

    Safety labels

  • Odor profile

    Fragrance
    Meaty 82.4%
    Roasted 79.35%
    Nutty 70.8%
    Sulfurous 51.59%
    Cooked 48.83%
    Beefy 47.6%
    Savory 43.8%
    Onion 40.9%
    Fatty 39.34%
    Cocoa 36.55%

     

    Flavor
    Sulfurous 45.33%
    Roasted 39.81%
    Meaty 28.83%
    Cocoa 23.52%
    Green 23.52%
    Sulfury 22.9%
    Alliaceous 21.89%
    Blackberry 21.89%
    Bouillon 21.76%
    Tropical 21.73%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    4.81 (weak acid)

    Molecular weight
    205.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    267°C

    Flash point

    • 110.74 ˚C est.

  • Synonyms

    • Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine
    • 104691-37-4
    • RefChem:338221
    • SCHEMBL10516027
    • CHEBI:231984
    • DTXSID101188420
    • 4-butan-2-yl-2,6-dimethyl-1,3,5-dithiazinane
    • 4-(Butan-2-yl)-2,6-dimethyl-1,3,5-dithiazinane
    • 104691-37-4

  • Applications

    Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine (CAS 104691-37-4) is primarily used as a synthetic intermediate and building block in chemical research, notably in medicinal chemistry and agrochemical development where heterocyclic cores are prepared for lead compounds; it is commonly evaluated for the preparation of functionalized dithiazine derivatives and related heterocycles in library synthesis; in polymer and materials science, it serves as a precursor for specialty chemicals and advanced polymers; in coatings, inks, and surface-modification formulations it may act as a reactive intermediate; and in general industrial manufacturing it is employed as a versatile reagent to convert simple precursors into more complex target molecules, with usage governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 156.39
    methanol 96.93
    isopropanol 174.45
    water 0.35
    ethyl acetate 265.91
    n-propanol 183.49
    acetone 405.66
    n-butanol 184.2
    acetonitrile 172.22
    DMF 391.94
    toluene 253.58
    isobutanol 177.56
    1,4-dioxane 543.96
    methyl acetate 236.22
    THF 1101.01
    2-butanone 338.99
    n-pentanol 142.28
    sec-butanol 165.06
    n-hexane 14.04
    ethylene glycol 33.38
    NMP 564.27
    cyclohexane 65.75
    DMSO 499.1
    n-butyl acetate 432.74
    n-octanol 185.31
    chloroform 763.84
    n-propyl acetate 203.3
    acetic acid 206.72
    dichloromethane 576.36
    cyclohexanone 760.58
    propylene glycol 82.83
    isopropyl acetate 204.04
    DMAc 308.86
    2-ethoxyethanol 157.88
    isopentanol 166.14
    n-heptane 46.24
    ethyl formate 215.41
    1,2-dichloroethane 322.55
    n-hexanol 289.56
    2-methoxyethanol 227.17
    isobutyl acetate 177.84
    tetrachloromethane 149.02
    n-pentyl acetate 254.88
    transcutol 428.04
    n-heptanol 172.34
    ethylbenzene 96.83
    MIBK 195.05
    2-propoxyethanol 331.18
    tert-butanol 209.28
    MTBE 205.35
    2-butoxyethanol 212.58
    propionic acid 191.11
    o-xylene 147.96
    formic acid 35.03
    diethyl ether 174.43
    m-xylene 173.86
    p-xylene 142.93
    chlorobenzene 343.86
    dimethyl carbonate 99.08
    n-octane 22.17
    formamide 49.57
    cyclopentanone 919.96
    2-pentanone 303.02
    anisole 191.91
    cyclopentyl methyl ether 423.11
    gamma-butyrolactone 793.57
    1-methoxy-2-propanol 221.29
    pyridine 507.35
    3-pentanone 231.53
    furfural 649.0
    n-dodecane 21.09
    diethylene glycol 195.59
    diisopropyl ether 83.44
    tert-amyl alcohol 175.04
    acetylacetone 361.53
    n-hexadecane 25.44
    acetophenone 215.53
    methyl propionate 209.15
    isopentyl acetate 364.21
    trichloroethylene 698.15
    n-nonanol 160.13
    cyclohexanol 291.43
    benzyl alcohol 175.56
    2-ethylhexanol 208.55
    isooctanol 139.84
    dipropyl ether 213.54
    1,2-dichlorobenzene 280.07
    ethyl lactate 107.63
    propylene carbonate 491.78
    n-methylformamide 163.21
    2-pentanol 141.8
    n-pentane 21.18
    1-propoxy-2-propanol 317.99
    1-methoxy-2-propyl acetate 334.46
    2-(2-methoxypropoxy) propanol 194.54
    mesitylene 116.16
    ε-caprolactone 564.77
    p-cymene 128.04
    epichlorohydrin 623.86
    1,1,1-trichloroethane 412.59
    2-aminoethanol 74.25
    morpholine-4-carbaldehyde 511.44
    sulfolane 938.47
    2,2,4-trimethylpentane 20.51
    2-methyltetrahydrofuran 675.25
    n-hexyl acetate 322.56
    isooctane 17.88
    2-(2-butoxyethoxy)ethanol 249.4
    sec-butyl acetate 146.58
    tert-butyl acetate 229.14
    decalin 31.74
    glycerin 103.16
    diglyme 434.3
    acrylic acid 154.2
    isopropyl myristate 145.3
    n-butyric acid 302.15
    acetyl acetate 209.98
    di(2-ethylhexyl) phthalate 145.46
    ethyl propionate 145.72
    nitromethane 318.67
    1,2-diethoxyethane 260.24
    benzonitrile 305.47
    trioctyl phosphate 126.73
    1-bromopropane 205.09
    gamma-valerolactone 905.99
    n-decanol 122.3
    triethyl phosphate 130.67
    4-methyl-2-pentanol 95.88
    propionitrile 179.28
    vinylene carbonate 426.66
    1,1,2-trichlorotrifluoroethane 376.91
    DMS 190.82
    cumene 77.62
    2-octanol 139.49
    2-hexanone 227.92
    octyl acetate 187.28
    limonene 208.84
    1,2-dimethoxyethane 298.39
    ethyl orthosilicate 126.73
    tributyl phosphate 133.59
    diacetone alcohol 232.47
    N,N-dimethylaniline 130.18
    acrylonitrile 200.52
    aniline 246.21
    1,3-propanediol 127.08
    bromobenzene 374.74
    dibromomethane 391.55
    1,1,2,2-tetrachloroethane 543.12
    2-methyl-cyclohexyl acetate 250.12
    tetrabutyl urea 168.42
    diisobutyl methanol 131.32
    2-phenylethanol 248.21
    styrene 125.42
    dioctyl adipate 182.93
    dimethyl sulfate 167.58
    ethyl butyrate 259.81
    methyl lactate 119.18
    butyl lactate 191.74
    diethyl carbonate 165.5
    propanediol butyl ether 218.15
    triethyl orthoformate 204.78
    p-tert-butyltoluene 127.87
    methyl 4-tert-butylbenzoate 230.03
    morpholine 507.02
    tert-butylamine 125.71
    n-dodecanol 97.0
    dimethoxymethane 244.08
    ethylene carbonate 359.68
    cyrene 243.89
    2-ethoxyethyl acetate 280.03
    2-ethylhexyl acetate 312.18
    1,2,4-trichlorobenzene 340.75
    4-methylpyridine 491.22
    dibutyl ether 185.75
    2,6-dimethyl-4-heptanol 131.32
    DEF 263.13
    dimethyl isosorbide 395.06
    tetrachloroethylene 328.68
    eugenol 203.04
    triacetin 260.17
    span 80 229.79
    1,4-butanediol 70.17
    1,1-dichloroethane 366.52
    2-methyl-1-pentanol 126.12
    methyl formate 167.38
    2-methyl-1-butanol 161.18
    n-decane 37.49
    butyronitrile 233.66
    3,7-dimethyl-1-octanol 165.85
    1-chlorooctane 148.67
    1-chlorotetradecane 58.64
    n-nonane 35.63
    undecane 27.08
    tert-butylcyclohexane 28.92
    cyclooctane 29.72
    cyclopentanol 363.71
    tetrahydropyran 588.71
    tert-amyl methyl ether 164.89
    2,5,8-trioxanonane 305.17
    1-hexene 61.93
    2-isopropoxyethanol 146.87
    2,2,2-trifluoroethanol 88.81
    methyl butyrate 212.38

    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