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

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  • Identifiers

    CAS number
    101517-87-7

    Molecular formula
    C9H19NS2

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

  • Odor profile

    Fragrance
    Meaty 83.43%
    Roasted 82.26%
    Nutty 76.82%
    Beefy 49.6%
    Cooked 49.51%
    Sulfurous 46.28%
    Cocoa 44.07%
    Savory 43.11%
    Hazelnut 37.75%
    Chocolate 36.59%

     

    Flavor
    Roasted 44.99%
    Sulfurous 43.96%
    Meaty 31.6%
    Cocoa 29.57%
    Sulfury 25.1%
    Vegetable 23.99%
    Peanut 23.38%
    Alliaceous 22.75%
    Beefy 22.33%
    Blackberry 22.15%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    4.84 (weak acid)

    Molecular weight
    205.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 104.00 to 115.00 °C. @ 2.50 mm Hg

    Flash point

    • 110.49 ˚C est.

  • Synonyms

    • 101517-87-7
    • 2-isobutyl-4,6-dimethyl-1,3,5-dithiazinane
    • 4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane
    • 2-ISOBUTYL-4,6-DIMETHYLDIHYDRO-4H-1,3,5-DITHIAZINE
    • FEMA No. 3781, 2-isobutyl-
    • YOR3E7P831
    • 4H-1,3,5-Dithiazine, dihydro-4,6-dimethyl-2-(2-methylpropyl)-
    • dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-Dithiazine
    • 1,3,5-Dithiazine, perhydro, 4,6-dimethyl-2-(2-methylpropyl)
    • (+/-)-2-ISOBUTYL-4,6-DIMETHYL-1,3,5-DITHIAZINANE
    • DIHYDRO-2-ISOBUTYL-4,6-DIMETHYL-4H-1,3,5-DITHIAZINE
    • 2-ISOBUTYL-4,6-DIMETHYL-1,3,5-DITHIAZINANE, (+/-)-
    • UNII-YOR3E7P831
    • (+-)-2-Isobutyl-4,6-dimethyl-1,3,5-dithiazinane
    • 2-Isobutyl-4,6-dimethyl-1,3,5-dithiazinane, (+-)-
    • SCHEMBL10515734
    • DTXSID10869362
    • AKOS015950860
    • DB-003281
    • NS00121459
    • Q27294632

  • Applications

    2-Isobutyl-4,6-dimethyl-1,3,5-dithiazinane, CAS 101517-87-7, may serve as an intermediate in the synthesis of sulfur- and nitrogen-containing heterocycles used in fragrance materials and personal care products; it can function as a fragrance ingredient or potential fixative in perfumery and cosmetics; it may also appear in household products as a fragrance component or odorant additive; in the polymer and plastics arena, it could be a building block or specialty additive for certain polymers; in coatings and inks and adhesives, it may be evaluated as a synthetic intermediate or additive. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 135.83
    methanol 126.01
    isopropanol 124.4
    water 0.59
    ethyl acetate 215.23
    n-propanol 147.0
    acetone 332.08
    n-butanol 148.72
    acetonitrile 135.35
    DMF 297.98
    toluene 202.98
    isobutanol 129.33
    1,4-dioxane 421.91
    methyl acetate 191.38
    THF 1011.71
    2-butanone 252.17
    n-pentanol 107.89
    sec-butanol 120.64
    n-hexane 24.41
    ethylene glycol 34.22
    NMP 550.9
    cyclohexane 97.04
    DMSO 379.26
    n-butyl acetate 329.69
    n-octanol 144.01
    chloroform 569.9
    n-propyl acetate 158.25
    acetic acid 199.73
    dichloromethane 429.62
    cyclohexanone 676.57
    propylene glycol 73.02
    isopropyl acetate 170.9
    DMAc 250.74
    2-ethoxyethanol 120.8
    isopentanol 125.96
    n-heptane 66.84
    ethyl formate 170.79
    1,2-dichloroethane 238.78
    n-hexanol 260.95
    2-methoxyethanol 187.65
    isobutyl acetate 140.09
    tetrachloromethane 128.26
    n-pentyl acetate 199.1
    transcutol 329.54
    n-heptanol 132.99
    ethylbenzene 76.97
    MIBK 156.12
    2-propoxyethanol 288.41
    tert-butanol 152.77
    MTBE 152.99
    2-butoxyethanol 165.45
    propionic acid 171.13
    o-xylene 124.84
    formic acid 40.14
    diethyl ether 152.81
    m-xylene 155.01
    p-xylene 115.01
    chlorobenzene 246.34
    dimethyl carbonate 94.82
    n-octane 23.99
    formamide 48.85
    cyclopentanone 810.71
    2-pentanone 246.94
    anisole 140.3
    cyclopentyl methyl ether 409.55
    gamma-butyrolactone 734.96
    1-methoxy-2-propanol 173.83
    pyridine 354.29
    3-pentanone 207.15
    furfural 530.42
    n-dodecane 19.96
    diethylene glycol 165.13
    diisopropyl ether 75.05
    tert-amyl alcohol 133.25
    acetylacetone 294.44
    n-hexadecane 23.87
    acetophenone 166.39
    methyl propionate 185.79
    isopentyl acetate 274.84
    trichloroethylene 499.58
    n-nonanol 127.43
    cyclohexanol 279.79
    benzyl alcohol 135.59
    2-ethylhexanol 183.94
    isooctanol 101.44
    dipropyl ether 211.41
    1,2-dichlorobenzene 201.03
    ethyl lactate 91.4
    propylene carbonate 452.32
    n-methylformamide 135.56
    2-pentanol 106.5
    n-pentane 31.82
    1-propoxy-2-propanol 260.93
    1-methoxy-2-propyl acetate 290.98
    2-(2-methoxypropoxy) propanol 155.23
    mesitylene 100.54
    ε-caprolactone 482.09
    p-cymene 115.54
    epichlorohydrin 475.02
    1,1,1-trichloroethane 304.24
    2-aminoethanol 66.3
    morpholine-4-carbaldehyde 418.55
    sulfolane 841.35
    2,2,4-trimethylpentane 20.87
    2-methyltetrahydrofuran 574.16
    n-hexyl acetate 262.78
    isooctane 16.25
    2-(2-butoxyethoxy)ethanol 201.11
    sec-butyl acetate 116.18
    tert-butyl acetate 186.93
    decalin 34.31
    glycerin 90.51
    diglyme 328.89
    acrylic acid 142.28
    isopropyl myristate 116.07
    n-butyric acid 260.57
    acetyl acetate 191.64
    di(2-ethylhexyl) phthalate 125.19
    ethyl propionate 122.08
    nitromethane 260.72
    1,2-diethoxyethane 193.35
    benzonitrile 221.15
    trioctyl phosphate 108.75
    1-bromopropane 177.04
    gamma-valerolactone 710.2
    n-decanol 99.41
    triethyl phosphate 108.72
    4-methyl-2-pentanol 70.93
    propionitrile 137.09
    vinylene carbonate 356.11
    1,1,2-trichlorotrifluoroethane 329.68
    DMS 159.84
    cumene 61.72
    2-octanol 102.78
    2-hexanone 175.43
    octyl acetate 157.65
    limonene 193.6
    1,2-dimethoxyethane 216.22
    ethyl orthosilicate 106.83
    tributyl phosphate 113.49
    diacetone alcohol 184.82
    N,N-dimethylaniline 99.2
    acrylonitrile 145.98
    aniline 200.6
    1,3-propanediol 107.59
    bromobenzene 261.13
    dibromomethane 321.67
    1,1,2,2-tetrachloroethane 410.72
    2-methyl-cyclohexyl acetate 226.79
    tetrabutyl urea 146.05
    diisobutyl methanol 107.05
    2-phenylethanol 202.81
    styrene 94.62
    dioctyl adipate 154.74
    dimethyl sulfate 145.83
    ethyl butyrate 203.41
    methyl lactate 118.01
    butyl lactate 161.5
    diethyl carbonate 128.12
    propanediol butyl ether 176.2
    triethyl orthoformate 164.81
    p-tert-butyltoluene 115.78
    methyl 4-tert-butylbenzoate 181.92
    morpholine 409.76
    tert-butylamine 97.27
    n-dodecanol 80.62
    dimethoxymethane 214.27
    ethylene carbonate 321.86
    cyrene 217.45
    2-ethoxyethyl acetate 212.52
    2-ethylhexyl acetate 244.48
    1,2,4-trichlorobenzene 255.11
    4-methylpyridine 368.81
    dibutyl ether 155.82
    2,6-dimethyl-4-heptanol 107.05
    DEF 219.95
    dimethyl isosorbide 352.34
    tetrachloroethylene 264.92
    eugenol 156.81
    triacetin 208.93
    span 80 202.67
    1,4-butanediol 57.61
    1,1-dichloroethane 263.94
    2-methyl-1-pentanol 97.15
    methyl formate 143.99
    2-methyl-1-butanol 128.18
    n-decane 35.82
    butyronitrile 182.47
    3,7-dimethyl-1-octanol 133.67
    1-chlorooctane 120.72
    1-chlorotetradecane 50.47
    n-nonane 35.39
    undecane 25.9
    tert-butylcyclohexane 29.07
    cyclooctane 40.99
    cyclopentanol 324.62
    tetrahydropyran 505.06
    tert-amyl methyl ether 133.69
    2,5,8-trioxanonane 245.14
    1-hexene 71.91
    2-isopropoxyethanol 106.54
    2,2,2-trifluoroethanol 82.13
    methyl butyrate 174.03

    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