Thiiranebutanenitrile

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  • Identifiers

    CAS number
    58130-94-2

    Molecular formula
    C6H9NS

    SMILES
    C1C(S1)CCCC#N

    Safety labels

  • Odor profile

    Fragrance
    Meaty 40.8%
    Sweet 33.27%
    Roasted 31.61%
    Floral 31.46%
    Citrus 27.75%
    Cooked 25.55%
    Nutty 25.21%
    Fatty 24.42%
    Fishy 23.72%
    Metallic 22.62%

     

    Flavor
    Bitter 27.86%
    Roasted 21.28%
    Nitrile 19.84%
    Sulfurous 19.6%
    Scallion 19.45%
    Alkaline 19.12%
    Bouillon 18.98%
    Cedarleaf 18.64%
    Glue 18.61%
    Shrimp 18.56%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    3.57 (weak acid)

    Molecular weight
    127.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    288°C

    Flash point

    • 93.94 ˚C est.

  • Synonyms

    • Thiiranebutanenitrile
    • 4-(thiiran-2-yl)butanenitrile
    • 1-Cyano-4,5-epithiopentane
    • 58130-94-2
    • Thiiranebutanenitrile, (+-)-
    • (3-Cyanopropyl)thiirane
    • Thiiranebutanenitrile, 9CI
    • (+-)-ThIIranebutanenitrile
    • 1- Cyano-4,5-epithiopentan
    • DTXSID80973703
    • CHEBI:178619
    • GWYOVZVXBRVBBE-UHFFFAOYSA-N
    • 76786-82-8
    • 58130-94-2

  • Applications

    Thiiranebutanenitrile (CAS 58130-94-2) is an organic building block featuring a strained thiirane ring and a nitrile group, primarily used as an intermediate to prepare sulfur- and nitrile-containing compounds. In industry, it serves as a precursor for pharmaceutical and agrochemical intermediates in research and development, and can function as a reactive monomer or linking component in specialty polymers and coatings, adhesives, and inks, leveraging the reactivity of the thiirane ring and nitrile group. It is also considered for use in materials science applications, including electronic materials where sulfur-containing heterocycles are of interest, and researchers may use it as a precursor for ring-opening and cross-linking chemistry to access more complex sulfur-containing heterocycles.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 562.13
    methanol 682.16
    isopropanol 349.49
    water 1.79
    ethyl acetate 1419.71
    n-propanol 367.24
    acetone 3965.78
    n-butanol 305.2
    acetonitrile 1645.54
    DMF 2831.01
    toluene 412.18
    isobutanol 234.98
    1,4-dioxane 2337.27
    methyl acetate 1369.45
    THF 3418.51
    2-butanone 1608.6
    n-pentanol 201.0
    sec-butanol 228.14
    n-hexane 23.92
    ethylene glycol 252.54
    NMP 2169.04
    cyclohexane 158.34
    DMSO 4412.71
    n-butyl acetate 805.74
    n-octanol 128.66
    chloroform 2760.58
    n-propyl acetate 685.59
    acetic acid 1639.81
    dichloromethane 3326.02
    cyclohexanone 2755.42
    propylene glycol 206.57
    isopropyl acetate 718.13
    DMAc 1195.5
    2-ethoxyethanol 430.82
    isopentanol 227.05
    n-heptane 42.09
    ethyl formate 882.44
    1,2-dichloroethane 2021.6
    n-hexanol 228.1
    2-methoxyethanol 854.74
    isobutyl acetate 373.15
    tetrachloromethane 319.73
    n-pentyl acetate 421.24
    transcutol 2270.71
    n-heptanol 107.18
    ethylbenzene 125.36
    MIBK 530.2
    2-propoxyethanol 505.97
    tert-butanol 316.17
    MTBE 366.14
    2-butoxyethanol 303.04
    propionic acid 744.32
    o-xylene 176.78
    formic acid 603.02
    diethyl ether 625.63
    m-xylene 200.92
    p-xylene 191.9
    chlorobenzene 1029.91
    dimethyl carbonate 589.97
    n-octane 14.59
    formamide 1125.54
    cyclopentanone 3998.86
    2-pentanone 1248.72
    anisole 465.79
    cyclopentyl methyl ether 982.55
    gamma-butyrolactone 3802.69
    1-methoxy-2-propanol 545.16
    pyridine 2315.52
    3-pentanone 894.34
    furfural 2873.06
    n-dodecane 12.43
    diethylene glycol 562.37
    diisopropyl ether 168.33
    tert-amyl alcohol 202.48
    acetylacetone 2297.94
    n-hexadecane 15.55
    acetophenone 530.24
    methyl propionate 979.17
    isopentyl acetate 570.76
    trichloroethylene 4309.56
    n-nonanol 109.83
    cyclohexanol 450.07
    benzyl alcohol 333.94
    2-ethylhexanol 145.62
    isooctanol 86.91
    dipropyl ether 341.32
    1,2-dichlorobenzene 835.48
    ethyl lactate 247.16
    propylene carbonate 1564.94
    n-methylformamide 1338.73
    2-pentanol 185.17
    n-pentane 26.95
    1-propoxy-2-propanol 401.81
    1-methoxy-2-propyl acetate 763.42
    2-(2-methoxypropoxy) propanol 315.07
    mesitylene 128.33
    ε-caprolactone 1515.32
    p-cymene 118.88
    epichlorohydrin 2776.59
    1,1,1-trichloroethane 1423.85
    2-aminoethanol 266.15
    morpholine-4-carbaldehyde 2004.03
    sulfolane 3528.45
    2,2,4-trimethylpentane 14.1
    2-methyltetrahydrofuran 1640.07
    n-hexyl acetate 514.52
    isooctane 15.01
    2-(2-butoxyethoxy)ethanol 500.28
    sec-butyl acetate 371.73
    tert-butyl acetate 645.77
    decalin 37.12
    glycerin 343.29
    diglyme 1250.59
    acrylic acid 875.43
    isopropyl myristate 174.5
    n-butyric acid 850.29
    acetyl acetate 1253.21
    di(2-ethylhexyl) phthalate 162.2
    ethyl propionate 525.42
    nitromethane 4864.94
    1,2-diethoxyethane 757.3
    benzonitrile 822.89
    trioctyl phosphate 118.54
    1-bromopropane 593.02
    gamma-valerolactone 3438.53
    n-decanol 82.1
    triethyl phosphate 204.32
    4-methyl-2-pentanol 104.79
    propionitrile 719.76
    vinylene carbonate 1467.18
    1,1,2-trichlorotrifluoroethane 1623.24
    DMS 728.04
    cumene 77.42
    2-octanol 81.45
    2-hexanone 608.43
    octyl acetate 211.95
    limonene 194.38
    1,2-dimethoxyethane 960.02
    ethyl orthosilicate 175.5
    tributyl phosphate 174.49
    diacetone alcohol 552.75
    N,N-dimethylaniline 212.06
    acrylonitrile 1172.7
    aniline 493.8
    1,3-propanediol 400.67
    bromobenzene 1095.58
    dibromomethane 1590.46
    1,1,2,2-tetrachloroethane 2351.46
    2-methyl-cyclohexyl acetate 353.07
    tetrabutyl urea 224.76
    diisobutyl methanol 125.07
    2-phenylethanol 330.94
    styrene 223.71
    dioctyl adipate 295.15
    dimethyl sulfate 1103.5
    ethyl butyrate 535.86
    methyl lactate 426.52
    butyl lactate 295.14
    diethyl carbonate 351.17
    propanediol butyl ether 368.58
    triethyl orthoformate 326.65
    p-tert-butyltoluene 109.87
    methyl 4-tert-butylbenzoate 331.04
    morpholine 1821.3
    tert-butylamine 156.69
    n-dodecanol 65.02
    dimethoxymethane 1168.36
    ethylene carbonate 1222.55
    cyrene 444.65
    2-ethoxyethyl acetate 815.42
    2-ethylhexyl acetate 432.87
    1,2,4-trichlorobenzene 965.3
    4-methylpyridine 1344.69
    dibutyl ether 275.83
    2,6-dimethyl-4-heptanol 125.07
    DEF 941.26
    dimethyl isosorbide 759.64
    tetrachloroethylene 1479.65
    eugenol 317.06
    triacetin 677.19
    span 80 309.91
    1,4-butanediol 158.17
    1,1-dichloroethane 1530.44
    2-methyl-1-pentanol 145.08
    methyl formate 1352.39
    2-methyl-1-butanol 185.72
    n-decane 21.19
    butyronitrile 674.66
    3,7-dimethyl-1-octanol 134.13
    1-chlorooctane 121.81
    1-chlorotetradecane 45.94
    n-nonane 20.95
    undecane 15.61
    tert-butylcyclohexane 25.09
    cyclooctane 37.63
    cyclopentanol 665.22
    tetrahydropyran 1851.92
    tert-amyl methyl ether 220.94
    2,5,8-trioxanonane 721.37
    1-hexene 102.99
    2-isopropoxyethanol 291.46
    2,2,2-trifluoroethanol 589.94
    methyl butyrate 707.65

    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