2-Propylthietane

Overview IFRA Request a quote

  • Identifiers

    CAS number
    70678-49-8

    Molecular formula
    C6H12S

    SMILES
    CCCC1CCS1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 70.9%
    Green 61.86%
    Tropical 59.7%
    Onion 58.75%
    Alliaceous 54.92%
    Fruity 54.09%
    Vegetable 43.53%
    Garlic 42.7%
    Meaty 40.23%
    Savory 37.82%

     

    Flavor
    Green 54.52%
    Tropical 37.98%
    Sulfurous 36.51%
    Vegetable 28.89%
    Metallic 27.54%
    Roasted 27.33%
    Herbal 25.5%
    Pineapple 24.62%
    Onion 22.83%
    Violet-leaf 22.62%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.71 (neutral)

    Molecular weight
    116.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    158°C

    Flash point

    • 47.35 ˚C est.

  • Synonyms

    • 2-propylthietane
    • Thietane, 2-propyl-
    • 70678-49-8
    • DTXSID50990907
    • SCHEMBL592551
    • DTXCID401417995
    • VCA67849
    • EN300-6498841
    • 830-922-6

  • Applications

    2-Propylthietane (CAS 70678-49-8) is a sulfur-containing thietane-derived heterocycle commonly considered as an odorant for fragrance formulations and may be used in fragrance and flavor applications for perfumery, cosmetics, and flavor systems; it often serves as a chemical intermediate for synthesizing sulfur-containing heterocycles in specialty chemical production; in industrial manufacturing, the compound can be used as a building block for polymer and plastic materials or as an additive in coatings, inks, and plastics to impart or convey aroma characteristics; its use in household products as an odorant or fragrance component is also conceivable, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3612.49
    methanol 2106.11
    isopropanol 3213.93
    water 0.21
    ethyl acetate 3720.07
    n-propanol 3340.47
    acetone 6632.16
    n-butanol 3467.93
    acetonitrile 3415.01
    DMF 2609.61
    toluene 2509.72
    isobutanol 2382.71
    1,4-dioxane 6144.63
    methyl acetate 2736.36
    THF 10905.45
    2-butanone 4269.51
    n-pentanol 1860.54
    sec-butanol 2524.79
    n-hexane 1156.56
    ethylene glycol 274.0
    NMP 2325.81
    cyclohexane 2437.12
    DMSO 4139.4
    n-butyl acetate 6370.17
    n-octanol 1242.44
    chloroform 6224.92
    n-propyl acetate 2323.91
    acetic acid 1726.21
    dichloromethane 5528.97
    cyclohexanone 6799.69
    propylene glycol 526.52
    isopropyl acetate 2285.8
    DMAc 1297.21
    2-ethoxyethanol 1550.35
    isopentanol 2429.47
    n-heptane 1855.35
    ethyl formate 2041.88
    1,2-dichloroethane 3735.67
    n-hexanol 3709.43
    2-methoxyethanol 2715.74
    isobutyl acetate 1480.27
    tetrachloromethane 1818.46
    n-pentyl acetate 1938.72
    transcutol 4529.15
    n-heptanol 1173.18
    ethylbenzene 789.25
    MIBK 2182.07
    2-propoxyethanol 3578.11
    tert-butanol 3071.06
    MTBE 3420.1
    2-butoxyethanol 1494.37
    propionic acid 1771.19
    o-xylene 977.43
    formic acid 237.68
    diethyl ether 5007.89
    m-xylene 1307.29
    p-xylene 949.56
    chlorobenzene 2626.74
    dimethyl carbonate 639.58
    n-octane 472.0
    formamide 384.04
    cyclopentanone 6456.32
    2-pentanone 4366.8
    anisole 1271.25
    cyclopentyl methyl ether 4782.28
    gamma-butyrolactone 5162.0
    1-methoxy-2-propanol 2210.5
    pyridine 4545.14
    3-pentanone 2456.09
    furfural 3271.11
    n-dodecane 241.49
    diethylene glycol 1510.35
    diisopropyl ether 1546.51
    tert-amyl alcohol 2068.4
    acetylacetone 3249.62
    n-hexadecane 283.13
    acetophenone 1005.87
    methyl propionate 2117.07
    isopentyl acetate 3960.28
    trichloroethylene 5343.35
    n-nonanol 977.87
    cyclohexanol 3108.96
    benzyl alcohol 904.01
    2-ethylhexanol 2265.45
    isooctanol 918.97
    dipropyl ether 4079.09
    1,2-dichlorobenzene 1719.15
    ethyl lactate 523.14
    propylene carbonate 2628.94
    n-methylformamide 1450.97
    2-pentanol 2186.8
    n-pentane 1267.1
    1-propoxy-2-propanol 3195.93
    1-methoxy-2-propyl acetate 2698.67
    2-(2-methoxypropoxy) propanol 839.04
    mesitylene 812.64
    ε-caprolactone 4429.79
    p-cymene 887.23
    epichlorohydrin 4864.62
    1,1,1-trichloroethane 4233.09
    2-aminoethanol 699.96
    morpholine-4-carbaldehyde 2711.28
    sulfolane 4656.79
    2,2,4-trimethylpentane 387.35
    2-methyltetrahydrofuran 7490.94
    n-hexyl acetate 2202.76
    isooctane 427.19
    2-(2-butoxyethoxy)ethanol 1466.01
    sec-butyl acetate 1405.14
    tert-butyl acetate 2312.68
    decalin 520.51
    glycerin 523.63
    diglyme 2932.79
    acrylic acid 1090.68
    isopropyl myristate 817.74
    n-butyric acid 3568.5
    acetyl acetate 1822.53
    di(2-ethylhexyl) phthalate 439.64
    ethyl propionate 1520.7
    nitromethane 2782.92
    1,2-diethoxyethane 3477.22
    benzonitrile 1815.04
    trioctyl phosphate 447.68
    1-bromopropane 4092.36
    gamma-valerolactone 5730.88
    n-decanol 688.69
    triethyl phosphate 603.73
    4-methyl-2-pentanol 1073.73
    propionitrile 2866.59
    vinylene carbonate 2159.4
    1,1,2-trichlorotrifluoroethane 1937.29
    DMS 943.82
    cumene 460.65
    2-octanol 863.01
    2-hexanone 2629.98
    octyl acetate 946.97
    limonene 1831.35
    1,2-dimethoxyethane 3258.67
    ethyl orthosilicate 661.81
    tributyl phosphate 577.08
    diacetone alcohol 1749.71
    N,N-dimethylaniline 631.26
    acrylonitrile 2475.12
    aniline 1882.76
    1,3-propanediol 1418.94
    bromobenzene 3043.81
    dibromomethane 4823.94
    1,1,2,2-tetrachloroethane 3886.21
    2-methyl-cyclohexyl acetate 1346.92
    tetrabutyl urea 739.49
    diisobutyl methanol 1298.11
    2-phenylethanol 1422.04
    styrene 1132.17
    dioctyl adipate 846.03
    dimethyl sulfate 761.43
    ethyl butyrate 2872.55
    methyl lactate 619.95
    butyl lactate 955.02
    diethyl carbonate 1233.47
    propanediol butyl ether 1096.87
    triethyl orthoformate 1476.72
    p-tert-butyltoluene 814.73
    methyl 4-tert-butylbenzoate 780.67
    morpholine 6171.38
    tert-butylamine 2224.82
    n-dodecanol 534.96
    dimethoxymethane 2523.34
    ethylene carbonate 2288.19
    cyrene 691.45
    2-ethoxyethyl acetate 1915.27
    2-ethylhexyl acetate 3214.21
    1,2,4-trichlorobenzene 1793.84
    4-methylpyridine 4046.4
    dibutyl ether 2451.99
    2,6-dimethyl-4-heptanol 1298.11
    DEF 2618.71
    dimethyl isosorbide 1679.42
    tetrachloroethylene 2788.22
    eugenol 699.46
    triacetin 1097.61
    span 80 1009.67
    1,4-butanediol 494.87
    1,1-dichloroethane 4618.5
    2-methyl-1-pentanol 1279.9
    methyl formate 1152.69
    2-methyl-1-butanol 2167.59
    n-decane 470.84
    butyronitrile 4366.31
    3,7-dimethyl-1-octanol 1169.27
    1-chlorooctane 1215.23
    1-chlorotetradecane 432.34
    n-nonane 564.82
    undecane 320.46
    tert-butylcyclohexane 463.87
    cyclooctane 852.6
    cyclopentanol 3076.73
    tetrahydropyran 8824.06
    tert-amyl methyl ether 2103.0
    2,5,8-trioxanonane 1570.59
    1-hexene 2536.74
    2-isopropoxyethanol 1180.21
    2,2,2-trifluoroethanol 375.82
    methyl butyrate 2170.45

    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