4,7-Dihydro-5-(4-methyl-3-penten-1-yl)-1,2,3-trithiepin

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  • Identifiers

    CAS number
    73188-26-8

    Molecular formula
    C10H16S3

    SMILES
    CC(=CCCC1=CCSSSC1)C

    Safety labels

  • Odor profile

    Fragrance
    Roasted 37.79%
    Meaty 37.41%
    Green 35.72%
    Onion 33.2%
    Sulfurous 31.9%
    Citrus 26.73%
    Cooked 25.59%
    Savory 25.0%
    Fatty 24.46%
    Tropical 23.74%

     

    Flavor
    Herbal 42.32%
    Green 36.19%
    Spice 35.12%
    Wood 33.47%
    Woody 33.29%
    Spicy 28.81%
    Herb 21.96%
    Low 21.76%
    Terpentine 21.74%
    Diterpene 21.7%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    6.34 (neutral)

    Molecular weight
    232.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    340°C

    Flash point

    • 152.73 ˚C est.

  • Synonyms

    • 73188-26-8
    • 4,7-Dihydro-5-(4-methyl-3-penten-1-yl)-1,2,3-trithiepin
    • RefChem:286060
    • 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin
    • CHEBI:172089
    • DTXSID801206714
    • 5-(4-methylpent-3-enyl)-4,7-dihydrotrithiepine
    • 5-(4-Methyl-3-pentenyl)-1,2,3-trithia-5-cycloheptene
    • 5-(4-METHYLPENT-3-EN-1-YL)-4,7-DIHYDRO-1,2,3-TRITHIEPINE
    • 73188-26-8

  • Applications

    4,7-Dihydro-5-(4-methyl-3-penten-1-yl)-1,2,3-trithiepin (CAS 73188-26-8) is primarily encountered as a specialized chemical intermediate in organic synthesis; it is used as a building block for sulfur-containing heterocycles in pharmaceutical and agrochemical research, and may serve as a versatile precursor for diversified small-molecule libraries in early-stage development. In fragrance chemistry, it can be evaluated as a potential odorant precursor or structural motif for generating novel scent components, while in polymer and materials science it may function as a functionalized scaffold or crosslinking/chain-extension handle in specialty polymers under appropriate formulation and regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 163.87
    methanol 110.51
    isopropanol 115.24
    water 0.05
    ethyl acetate 886.73
    n-propanol 168.34
    acetone 1282.84
    n-butanol 169.58
    acetonitrile 383.96
    DMF 1155.85
    toluene 1268.39
    isobutanol 129.44
    1,4-dioxane 2373.75
    methyl acetate 746.99
    THF 2539.87
    2-butanone 981.11
    n-pentanol 156.59
    sec-butanol 143.44
    n-hexane 40.3
    ethylene glycol 28.26
    NMP 1539.32
    cyclohexane 316.21
    DMSO 1104.72
    n-butyl acetate 752.69
    n-octanol 131.71
    chloroform 2439.9
    n-propyl acetate 511.35
    acetic acid 300.66
    dichloromethane 1968.24
    cyclohexanone 2022.19
    propylene glycol 67.0
    isopropyl acetate 514.99
    DMAc 1264.31
    2-ethoxyethanol 348.04
    isopentanol 159.91
    n-heptane 87.06
    ethyl formate 393.5
    1,2-dichloroethane 1310.08
    n-hexanol 235.82
    2-methoxyethanol 443.42
    isobutyl acetate 356.37
    tetrachloromethane 320.82
    n-pentyl acetate 382.44
    transcutol 2016.99
    n-heptanol 119.68
    ethylbenzene 346.62
    MIBK 406.7
    2-propoxyethanol 498.48
    tert-butanol 183.65
    MTBE 422.33
    2-butoxyethanol 284.12
    propionic acid 232.62
    o-xylene 512.82
    formic acid 49.09
    diethyl ether 640.03
    m-xylene 514.93
    p-xylene 442.95
    chlorobenzene 1154.53
    dimethyl carbonate 318.92
    n-octane 26.99
    formamide 118.08
    cyclopentanone 2059.11
    2-pentanone 754.6
    anisole 759.98
    cyclopentyl methyl ether 1033.48
    gamma-butyrolactone 1599.42
    1-methoxy-2-propanol 338.58
    pyridine 2317.7
    3-pentanone 776.01
    furfural 1602.07
    n-dodecane 21.54
    diethylene glycol 266.12
    diisopropyl ether 207.18
    tert-amyl alcohol 179.59
    acetylacetone 1209.53
    n-hexadecane 27.03
    acetophenone 725.82
    methyl propionate 626.55
    isopentyl acetate 626.44
    trichloroethylene 2941.47
    n-nonanol 135.74
    cyclohexanol 389.62
    benzyl alcohol 422.85
    2-ethylhexanol 235.75
    isooctanol 116.0
    dipropyl ether 504.08
    1,2-dichlorobenzene 895.6
    ethyl lactate 177.31
    propylene carbonate 881.3
    n-methylformamide 308.16
    2-pentanol 124.45
    n-pentane 46.54
    1-propoxy-2-propanol 441.68
    1-methoxy-2-propyl acetate 860.38
    2-(2-methoxypropoxy) propanol 397.24
    mesitylene 287.73
    ε-caprolactone 1261.65
    p-cymene 224.38
    epichlorohydrin 1854.46
    1,1,1-trichloroethane 1306.39
    2-aminoethanol 74.14
    morpholine-4-carbaldehyde 1821.55
    sulfolane 1699.73
    2,2,4-trimethylpentane 30.98
    2-methyltetrahydrofuran 1536.05
    n-hexyl acetate 448.0
    isooctane 24.64
    2-(2-butoxyethoxy)ethanol 546.21
    sec-butyl acetate 360.6
    tert-butyl acetate 600.82
    decalin 90.75
    glycerin 101.32
    diglyme 1249.75
    acrylic acid 224.99
    isopropyl myristate 209.66
    n-butyric acid 417.02
    acetyl acetate 683.19
    di(2-ethylhexyl) phthalate 207.79
    ethyl propionate 404.12
    nitromethane 847.78
    1,2-diethoxyethane 1025.56
    benzonitrile 775.92
    trioctyl phosphate 122.15
    1-bromopropane 639.4
    gamma-valerolactone 2402.48
    n-decanol 102.45
    triethyl phosphate 264.01
    4-methyl-2-pentanol 93.05
    propionitrile 333.09
    vinylene carbonate 871.19
    1,1,2-trichlorotrifluoroethane 1060.08
    DMS 516.84
    cumene 177.81
    2-octanol 87.73
    2-hexanone 515.97
    octyl acetate 251.75
    limonene 382.8
    1,2-dimethoxyethane 1013.95
    ethyl orthosilicate 267.49
    tributyl phosphate 169.83
    diacetone alcohol 437.49
    N,N-dimethylaniline 421.08
    acrylonitrile 420.73
    aniline 756.61
    1,3-propanediol 124.04
    bromobenzene 1460.69
    dibromomethane 1194.61
    1,1,2,2-tetrachloroethane 2049.66
    2-methyl-cyclohexyl acetate 442.23
    tetrabutyl urea 252.23
    diisobutyl methanol 147.55
    2-phenylethanol 444.26
    styrene 550.9
    dioctyl adipate 337.45
    dimethyl sulfate 494.34
    ethyl butyrate 554.5
    methyl lactate 209.22
    butyl lactate 237.1
    diethyl carbonate 363.08
    propanediol butyl ether 250.23
    triethyl orthoformate 443.18
    p-tert-butyltoluene 219.05
    methyl 4-tert-butylbenzoate 407.34
    morpholine 1935.21
    tert-butylamine 118.66
    n-dodecanol 83.03
    dimethoxymethane 761.84
    ethylene carbonate 702.52
    cyrene 503.19
    2-ethoxyethyl acetate 715.83
    2-ethylhexyl acetate 569.6
    1,2,4-trichlorobenzene 1163.35
    4-methylpyridine 1837.17
    dibutyl ether 359.32
    2,6-dimethyl-4-heptanol 147.55
    DEF 861.92
    dimethyl isosorbide 906.97
    tetrachloroethylene 1165.33
    eugenol 364.18
    triacetin 607.14
    span 80 379.29
    1,4-butanediol 65.28
    1,1-dichloroethane 1057.84
    2-methyl-1-pentanol 158.72
    methyl formate 308.75
    2-methyl-1-butanol 157.08
    n-decane 37.09
    butyronitrile 371.23
    3,7-dimethyl-1-octanol 166.09
    1-chlorooctane 164.74
    1-chlorotetradecane 73.04
    n-nonane 35.4
    undecane 26.9
    tert-butylcyclohexane 60.93
    cyclooctane 91.88
    cyclopentanol 356.87
    tetrahydropyran 2085.24
    tert-amyl methyl ether 361.03
    2,5,8-trioxanonane 883.46
    1-hexene 164.12
    2-isopropoxyethanol 269.11
    2,2,2-trifluoroethanol 117.85
    methyl butyrate 535.49

    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