2-Pentenyl-4-propyl-1,3-oxathiane, (2Z)-

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  • Identifiers

    CAS number
    876748-60-6

    Molecular formula
    C12H22OS

    SMILES
    CCCC1CCOC(S1)C/C=C\CC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 74.59%
    Green 69.86%
    Tropical 61.5%
    Onion 39.63%
    Sulfurous 37.26%
    Fatty 36.12%
    Herbal 35.55%
    Vegetable 31.68%
    Citrus 28.48%
    Spicy 28.32%

     

    Flavor
    Green 55.25%
    Tropical 36.83%
    Sulfurous 29.29%
    Metallic 27.38%
    Herbal 25.37%
    Vegetable 23.78%
    Violet-leaf 20.85%
    Tomato leaf 20.84%
    Fresh 20.38%
    Greasy 19.97%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    5.9 (weak acid)

    Molecular weight
    214.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    276°C

    Flash point

    • 120.6 ˚C est.

  • Synonyms

    • UNII-C5L9HN44QD
    • FEMA No. 4526, 2Z-
    • C5L9HN44QD
    • 2-Pentenyl-4-propyl-1,3-oxathiane, (2Z)-
    • 1,3-Oxathiane, 2-(2Z)-2-pentenyl-4-propyl-
    • 1,3-Oxathiane, 2-(2Z)-2-penten-1-yl-4-propyl-
    • (+-)-2-Pentenyl-4-propyl-1,3-oxathiane, (2Z)-
    • 876748-60-6
    • (2Z)-2-pentenyl-4-propyl-1,3-oxathiane
    • Q27275218
    • (+/-)-2-PENTENYL-4-PROPYL-1,3-OXATHIANE, (2Z)-
    • 876748-60-6

  • Applications

    For 2-Pentenyl-4-propyl-1,3-oxathiane, (2Z)- (CAS 876748-60-6), typical applications include fragrance ingredient and odorant with fixative properties in perfumery and cosmetics, aiding to extend aroma; it may be evaluated for flavor formulations in food contexts under regulatory controls; it can serve as an aroma component in personal care and household products (such as cleaners and detergents); and it is commonly considered as an intermediate in industrial manufacturing for the synthesis of specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9131.63
    methanol 4325.95
    isopropanol 6924.45
    water 0.16
    ethyl acetate 9473.17
    n-propanol 6848.46
    acetone 13658.87
    n-butanol 6751.15
    acetonitrile 6162.86
    DMF 5487.99
    toluene 4287.35
    isobutanol 5014.66
    1,4-dioxane 12641.88
    methyl acetate 5780.11
    THF 13506.9
    2-butanone 7988.98
    n-pentanol 3621.28
    sec-butanol 5060.32
    n-hexane 996.59
    ethylene glycol 547.7
    NMP 3360.97
    cyclohexane 3976.53
    DMSO 8346.54
    n-butyl acetate 7004.69
    n-octanol 1436.75
    chloroform 13480.3
    n-propyl acetate 4352.99
    acetic acid 4020.43
    dichloromethane 13858.84
    cyclohexanone 10980.84
    propylene glycol 1046.0
    isopropyl acetate 5066.83
    DMAc 3240.42
    2-ethoxyethanol 3867.04
    isopentanol 5010.56
    n-heptane 928.56
    ethyl formate 3898.96
    1,2-dichloroethane 10807.29
    n-hexanol 4507.4
    2-methoxyethanol 5953.32
    isobutyl acetate 2294.49
    tetrachloromethane 2548.44
    n-pentyl acetate 3287.9
    transcutol 12325.43
    n-heptanol 1340.97
    ethylbenzene 1226.85
    MIBK 3403.7
    2-propoxyethanol 5204.97
    tert-butanol 6083.52
    MTBE 7204.12
    2-butoxyethanol 2102.01
    propionic acid 2968.72
    o-xylene 1622.65
    formic acid 538.75
    diethyl ether 11499.33
    m-xylene 2053.3
    p-xylene 1401.44
    chlorobenzene 4403.25
    dimethyl carbonate 1206.86
    n-octane 294.61
    formamide 1017.76
    cyclopentanone 8228.13
    2-pentanone 8437.96
    anisole 2110.37
    cyclopentyl methyl ether 6789.6
    gamma-butyrolactone 6612.49
    1-methoxy-2-propanol 4423.54
    pyridine 8464.75
    3-pentanone 4821.38
    furfural 4894.38
    n-dodecane 178.13
    diethylene glycol 2500.72
    diisopropyl ether 2488.21
    tert-amyl alcohol 3930.45
    acetylacetone 5880.32
    n-hexadecane 217.78
    acetophenone 1721.9
    methyl propionate 4714.5
    isopentyl acetate 4853.8
    trichloroethylene 13866.36
    n-nonanol 1160.65
    cyclohexanol 6616.15
    benzyl alcohol 1741.54
    2-ethylhexanol 2347.85
    isooctanol 1043.37
    dipropyl ether 4352.86
    1,2-dichlorobenzene 2884.75
    ethyl lactate 881.86
    propylene carbonate 3695.72
    n-methylformamide 2607.68
    2-pentanol 4492.7
    n-pentane 1428.3
    1-propoxy-2-propanol 3728.84
    1-methoxy-2-propyl acetate 3945.6
    2-(2-methoxypropoxy) propanol 1451.41
    mesitylene 1200.67
    ε-caprolactone 7644.06
    p-cymene 901.27
    epichlorohydrin 10131.37
    1,1,1-trichloroethane 9545.22
    2-aminoethanol 1550.03
    morpholine-4-carbaldehyde 4989.37
    sulfolane 5758.43
    2,2,4-trimethylpentane 396.51
    2-methyltetrahydrofuran 11908.77
    n-hexyl acetate 3559.38
    isooctane 369.15
    2-(2-butoxyethoxy)ethanol 2519.35
    sec-butyl acetate 2673.98
    tert-butyl acetate 4213.4
    decalin 628.69
    glycerin 1045.95
    diglyme 5595.68
    acrylic acid 1781.57
    isopropyl myristate 1052.19
    n-butyric acid 6783.68
    acetyl acetate 3849.94
    di(2-ethylhexyl) phthalate 710.63
    ethyl propionate 2886.81
    nitromethane 6071.53
    1,2-diethoxyethane 7100.18
    benzonitrile 3023.07
    trioctyl phosphate 605.53
    1-bromopropane 8318.6
    gamma-valerolactone 9071.72
    n-decanol 792.2
    triethyl phosphate 851.84
    4-methyl-2-pentanol 1825.62
    propionitrile 4480.62
    vinylene carbonate 3187.77
    1,1,2-trichlorotrifluoroethane 4506.64
    DMS 1817.8
    cumene 650.01
    2-octanol 990.95
    2-hexanone 3877.59
    octyl acetate 1283.76
    limonene 1950.81
    1,2-dimethoxyethane 6258.37
    ethyl orthosilicate 959.91
    tributyl phosphate 854.67
    diacetone alcohol 2932.83
    N,N-dimethylaniline 1067.71
    acrylonitrile 3478.63
    aniline 3655.37
    1,3-propanediol 3077.07
    bromobenzene 5172.65
    dibromomethane 10825.45
    1,1,2,2-tetrachloroethane 10438.57
    2-methyl-cyclohexyl acetate 1722.28
    tetrabutyl urea 1000.93
    diisobutyl methanol 1230.38
    2-phenylethanol 1976.07
    styrene 1837.47
    dioctyl adipate 1332.73
    dimethyl sulfate 1367.0
    ethyl butyrate 3644.17
    methyl lactate 1142.65
    butyl lactate 1539.44
    diethyl carbonate 1753.13
    propanediol butyl ether 1703.72
    triethyl orthoformate 2156.81
    p-tert-butyltoluene 866.99
    methyl 4-tert-butylbenzoate 1167.38
    morpholine 13341.4
    tert-butylamine 4224.32
    n-dodecanol 592.43
    dimethoxymethane 5253.2
    ethylene carbonate 3549.71
    cyrene 1105.11
    2-ethoxyethyl acetate 3983.24
    2-ethylhexyl acetate 3730.65
    1,2,4-trichlorobenzene 3197.44
    4-methylpyridine 7604.12
    dibutyl ether 3319.61
    2,6-dimethyl-4-heptanol 1230.38
    DEF 5784.46
    dimethyl isosorbide 2463.81
    tetrachloroethylene 6368.48
    eugenol 1050.25
    triacetin 2043.93
    span 80 1534.22
    1,4-butanediol 1094.96
    1,1-dichloroethane 11404.4
    2-methyl-1-pentanol 2479.96
    methyl formate 2121.53
    2-methyl-1-butanol 4252.25
    n-decane 357.56
    butyronitrile 7086.97
    3,7-dimethyl-1-octanol 1403.3
    1-chlorooctane 1368.66
    1-chlorotetradecane 477.66
    n-nonane 394.67
    undecane 240.09
    tert-butylcyclohexane 470.51
    cyclooctane 949.74
    cyclopentanol 4700.46
    tetrahydropyran 17454.47
    tert-amyl methyl ether 3882.27
    2,5,8-trioxanonane 2641.23
    1-hexene 2946.82
    2-isopropoxyethanol 2562.54
    2,2,2-trifluoroethanol 858.46
    methyl butyrate 4196.4

    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