4H-Pyrrolo2,1-d-1,3,5-dithiazine, 2-butyltetrahydro-4-methyl-

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  • Identifiers

    CAS number
    132344-97-9

    Molecular formula
    C11H21NS2

    SMILES
    CCCCC1SC(N2CCCC2S1)C

    Safety labels

  • Odor profile

    Fragrance
    Roasted 70.03%
    Nutty 69.56%
    Meaty 66.92%
    Cooked 41.52%
    Fatty 34.1%
    Popcorn 33.94%
    Savory 33.12%
    Beefy 32.54%
    Cocoa 32.37%
    Vegetable 30.94%

     

    Flavor
    Roasted 34.42%
    Sulfurous 28.94%
    Green 23.31%
    Alkaline 21.96%
    Tomato leaf 21.63%
    Bouillon 21.47%
    Blackberry 21.24%
    Shrimp 20.96%
    Scallion 20.88%
    Cedarleaf 20.8%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    5.86 (weak acid)

    Molecular weight
    231.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    320°C

    Flash point

    • 146.92 ˚C est.

  • Synonyms

    • 4H-Pyrrolo2,1-d-1,3,5-dithiazine, 2-butyltetrahydro-4-methyl-
    • 4H-Pyrrolo(2,1-d)-1,3,5-dithiazine, 2-butyltetrahydro-4-methyl-
    • 4H-Pyrrolo[2,1-d]-1,3,5-dithiazine, 2-butyltetrahydro-4-methyl-
    • RefChem:527395
    • 132344-97-9
    • 2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
    • DTXSID60336094
    • NS00123694
    • 2-butyl-4-methyl(4H)pyrrolidino(1,2d)-1,3,5-dithiazine
    • Pyrrolidino[1,2-e]-4H-1,3,5-dithiolane, 2-butyl-4-methyl
    • 2-Butyl-4-methyltetrahydro-2H,4H-pyrrolo[2,1-d][1,3,5]dithiazine
    • 132344-97-9

  • Applications

    4H-Pyrrolo2,1-d-1,3,5-dithiazine, 2-butyltetrahydro-4-methyl- (CAS 132344-97-9) is primarily used as a synthetic building block and heterocyclic scaffold in medicinal chemistry, providing a core framework for small-molecule drug discovery. It is also evaluated as a versatile precursor in agrochemical research for constructing more complex heterocycles. In organic synthesis, it serves as a functionalized heterocyclic unit that enables library diversification. In materials science, the compound may be explored as a precursor for specialty polymers or dye/optical materials, depending on its reactivity and downstream processing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 647.38
    methanol 575.61
    isopropanol 557.82
    water 0.8
    ethyl acetate 1322.36
    n-propanol 664.02
    acetone 1698.94
    n-butanol 643.43
    acetonitrile 872.04
    DMF 1421.51
    toluene 812.26
    isobutanol 526.01
    1,4-dioxane 2378.43
    methyl acetate 1133.03
    THF 2557.52
    2-butanone 1306.97
    n-pentanol 373.0
    sec-butanol 474.68
    n-hexane 30.56
    ethylene glycol 175.52
    NMP 1333.11
    cyclohexane 219.79
    DMSO 1443.39
    n-butyl acetate 1309.59
    n-octanol 328.8
    chloroform 2816.64
    n-propyl acetate 719.59
    acetic acid 868.91
    dichloromethane 2284.17
    cyclohexanone 2370.17
    propylene glycol 255.72
    isopropyl acetate 903.17
    DMAc 1045.06
    2-ethoxyethanol 666.07
    isopentanol 559.74
    n-heptane 54.61
    ethyl formate 885.83
    1,2-dichloroethane 1343.04
    n-hexanol 617.04
    2-methoxyethanol 1176.66
    isobutyl acetate 546.12
    tetrachloromethane 499.38
    n-pentyl acetate 755.06
    transcutol 2737.16
    n-heptanol 287.28
    ethylbenzene 226.6
    MIBK 645.27
    2-propoxyethanol 1110.63
    tert-butanol 559.22
    MTBE 686.48
    2-butoxyethanol 590.65
    propionic acid 653.06
    o-xylene 383.04
    formic acid 233.16
    diethyl ether 846.23
    m-xylene 445.11
    p-xylene 314.69
    chlorobenzene 1131.05
    dimethyl carbonate 486.89
    n-octane 27.56
    formamide 321.39
    cyclopentanone 2280.71
    2-pentanone 1072.3
    anisole 508.95
    cyclopentyl methyl ether 1171.78
    gamma-butyrolactone 2376.06
    1-methoxy-2-propanol 845.32
    pyridine 1894.97
    3-pentanone 865.51
    furfural 1940.98
    n-dodecane 28.43
    diethylene glycol 815.39
    diisopropyl ether 272.21
    tert-amyl alcohol 424.72
    acetylacetone 1338.9
    n-hexadecane 35.41
    acetophenone 541.63
    methyl propionate 941.08
    isopentyl acetate 1081.85
    trichloroethylene 2573.86
    n-nonanol 281.89
    cyclohexanol 836.24
    benzyl alcohol 469.66
    2-ethylhexanol 398.39
    isooctanol 242.63
    dipropyl ether 480.37
    1,2-dichlorobenzene 867.92
    ethyl lactate 306.3
    propylene carbonate 1428.25
    n-methylformamide 793.68
    2-pentanol 402.22
    n-pentane 59.2
    1-propoxy-2-propanol 813.57
    1-methoxy-2-propyl acetate 1148.23
    2-(2-methoxypropoxy) propanol 526.69
    mesitylene 279.93
    ε-caprolactone 1756.22
    p-cymene 230.34
    epichlorohydrin 2215.88
    1,1,1-trichloroethane 1470.43
    2-aminoethanol 296.35
    morpholine-4-carbaldehyde 1752.68
    sulfolane 1948.01
    2,2,4-trimethylpentane 40.65
    2-methyltetrahydrofuran 1806.61
    n-hexyl acetate 906.76
    isooctane 31.22
    2-(2-butoxyethoxy)ethanol 811.38
    sec-butyl acetate 508.08
    tert-butyl acetate 812.76
    decalin 66.14
    glycerin 391.32
    diglyme 1571.49
    acrylic acid 579.53
    isopropyl myristate 307.33
    n-butyric acid 1134.76
    acetyl acetate 966.68
    di(2-ethylhexyl) phthalate 313.23
    ethyl propionate 516.99
    nitromethane 1619.0
    1,2-diethoxyethane 1169.67
    benzonitrile 934.33
    trioctyl phosphate 234.16
    1-bromopropane 715.16
    gamma-valerolactone 2929.05
    n-decanol 206.11
    triethyl phosphate 288.41
    4-methyl-2-pentanol 259.58
    propionitrile 727.39
    vinylene carbonate 1390.19
    1,1,2-trichlorotrifluoroethane 1280.84
    DMS 668.81
    cumene 156.68
    2-octanol 212.5
    2-hexanone 605.12
    octyl acetate 403.23
    limonene 374.89
    1,2-dimethoxyethane 1096.96
    ethyl orthosilicate 289.67
    tributyl phosphate 308.88
    diacetone alcohol 674.86
    N,N-dimethylaniline 285.21
    acrylonitrile 813.66
    aniline 848.86
    1,3-propanediol 574.36
    bromobenzene 1230.23
    dibromomethane 1396.17
    1,1,2,2-tetrachloroethane 1913.59
    2-methyl-cyclohexyl acetate 538.72
    tetrabutyl urea 368.5
    diisobutyl methanol 224.52
    2-phenylethanol 611.52
    styrene 318.67
    dioctyl adipate 431.32
    dimethyl sulfate 604.45
    ethyl butyrate 683.13
    methyl lactate 443.3
    butyl lactate 525.01
    diethyl carbonate 442.71
    propanediol butyl ether 581.48
    triethyl orthoformate 519.25
    p-tert-butyltoluene 216.1
    methyl 4-tert-butylbenzoate 466.95
    morpholine 2053.33
    tert-butylamine 313.08
    n-dodecanol 157.03
    dimethoxymethane 1110.62
    ethylene carbonate 1373.54
    cyrene 495.2
    2-ethoxyethyl acetate 1185.72
    2-ethylhexyl acetate 885.44
    1,2,4-trichlorobenzene 1046.41
    4-methylpyridine 1693.79
    dibutyl ether 478.02
    2,6-dimethyl-4-heptanol 224.52
    DEF 1005.74
    dimethyl isosorbide 936.56
    tetrachloroethylene 1208.39
    eugenol 455.05
    triacetin 740.93
    span 80 508.67
    1,4-butanediol 240.74
    1,1-dichloroethane 1366.38
    2-methyl-1-pentanol 334.06
    methyl formate 817.25
    2-methyl-1-butanol 491.54
    n-decane 48.97
    butyronitrile 870.48
    3,7-dimethyl-1-octanol 328.61
    1-chlorooctane 263.29
    1-chlorotetradecane 98.22
    n-nonane 44.2
    undecane 36.02
    tert-butylcyclohexane 47.42
    cyclooctane 70.92
    cyclopentanol 807.7
    tetrahydropyran 2085.62
    tert-amyl methyl ether 477.4
    2,5,8-trioxanonane 913.9
    1-hexene 141.57
    2-isopropoxyethanol 490.74
    2,2,2-trifluoroethanol 408.41
    methyl butyrate 703.47

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
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Rinse-off products applied to the hair with some hand contact
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Category 2
Products applied to the axillae
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Leave-on products applied to the hair with some hand contact
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Category 3
Products applied to the face/body using fingertips
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Products with significant anogenital exposure
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Category 4
Products related to fine fragrance
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Products with body and hand exposure, primarily rinse off
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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