4-Methyl-2-propyl-1,3-oxathiane

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  • Identifiers

    CAS number
    1064678-08-5

    Molecular formula
    C8H16OS

    SMILES
    CCCC1OCCC(S1)C

  • Odor profile

    Fragrance
    Fruity 88.69%
    Tropical 71.1%
    Green 64.07%
    Sulfurous 60.4%
    Onion 50.24%
    Sweet 48.37%
    Woody 41.22%
    Pineapple 37.16%
    Black currant 36.72%
    Floral 35.83%

     

    Flavor
    Green 75.11%
    Tropical 52.03%
    Vegetable 45.05%
    Sulfurous 37.44%
    Pineapple 36.26%
    Metallic 29.26%
    Roasted 28.88%
    Earthy 28.5%
    Minty 23.7%
    Galbanum 23.68%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    5.35 (weak acid)

    Molecular weight
    160.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    208°C

    Flash point

    • 70.81 ˚C est.

    Solubility expt.

    • Practically insoluble to insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 4-methyl-2-propyl-1,3-oxathiane
    • AYG5B4GG7B
    • Fema No. 4677
    • UNII-AYG5B4GG7B
    • 1,3-Oxathiane, 4-methyl-2-propyl-
    • 1064678-08-5
    • DTXSID501019348
    • SCHEMBL2677648
    • DTXCID101477330
    • NS00124644

  • Applications

    4-Methyl-2-propyl-1,3-oxathiane (CAS 1064678-08-5) is primarily considered a fragrance-related compound, commonly used as an odorant ingredient in perfumery and cosmetics, and may serve as a building block for the synthesis of more complex aroma molecules; in the chemical and consumer-product industries it can be incorporated into formulations to add or adjust fragrance profiles; in industrial manufacturing it may be used as an intermediate in the synthesis of other organic compounds; and it can be used as an odorant additive in coatings or inks where a scented profile is desired.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1862.67
    methanol 1265.73
    isopropanol 1651.42
    water 0.83
    ethyl acetate 1344.56
    n-propanol 1633.7
    acetone 2116.48
    n-butanol 1524.93
    acetonitrile 1857.97
    DMF 1431.03
    toluene 1144.21
    isobutanol 1282.93
    1,4-dioxane 2926.65
    methyl acetate 1271.13
    THF 3513.51
    2-butanone 1561.38
    n-pentanol 957.94
    sec-butanol 1375.17
    n-hexane 235.15
    ethylene glycol 250.14
    NMP 1337.17
    cyclohexane 887.41
    DMSO 2224.77
    n-butyl acetate 1889.56
    n-octanol 769.31
    chloroform 6329.37
    n-propyl acetate 978.47
    acetic acid 1544.11
    dichloromethane 4956.77
    cyclohexanone 3006.68
    propylene glycol 486.23
    isopropyl acetate 807.54
    DMAc 845.82
    2-ethoxyethanol 939.39
    isopentanol 1129.12
    n-heptane 432.95
    ethyl formate 1200.55
    1,2-dichloroethane 2282.96
    n-hexanol 1581.09
    2-methoxyethanol 1373.46
    isobutyl acetate 637.48
    tetrachloromethane 1162.85
    n-pentyl acetate 989.89
    transcutol 2751.74
    n-heptanol 671.1
    ethylbenzene 483.23
    MIBK 724.18
    2-propoxyethanol 1540.9
    tert-butanol 1719.84
    MTBE 1203.03
    2-butoxyethanol 830.15
    propionic acid 1323.67
    o-xylene 595.22
    formic acid 265.62
    diethyl ether 1289.65
    m-xylene 657.46
    p-xylene 629.38
    chlorobenzene 1704.52
    dimethyl carbonate 300.3
    n-octane 145.15
    formamide 374.05
    cyclopentanone 2638.28
    2-pentanone 1272.16
    anisole 810.44
    cyclopentyl methyl ether 1590.97
    gamma-butyrolactone 2549.41
    1-methoxy-2-propanol 1116.55
    pyridine 2648.95
    3-pentanone 871.83
    furfural 2334.14
    n-dodecane 117.96
    diethylene glycol 858.62
    diisopropyl ether 422.79
    tert-amyl alcohol 1158.08
    acetylacetone 1283.47
    n-hexadecane 138.31
    acetophenone 787.25
    methyl propionate 864.95
    isopentyl acetate 1388.11
    trichloroethylene 4238.67
    n-nonanol 622.63
    cyclohexanol 1814.97
    benzyl alcohol 764.1
    2-ethylhexanol 984.98
    isooctanol 521.05
    dipropyl ether 1125.67
    1,2-dichlorobenzene 1368.8
    ethyl lactate 370.28
    propylene carbonate 1655.56
    n-methylformamide 874.61
    2-pentanol 998.81
    n-pentane 296.23
    1-propoxy-2-propanol 1323.88
    1-methoxy-2-propyl acetate 1050.61
    2-(2-methoxypropoxy) propanol 702.25
    mesitylene 434.38
    ε-caprolactone 2341.42
    p-cymene 514.27
    epichlorohydrin 2642.45
    1,1,1-trichloroethane 2787.97
    2-aminoethanol 584.55
    morpholine-4-carbaldehyde 1588.37
    sulfolane 2599.03
    2,2,4-trimethylpentane 139.85
    2-methyltetrahydrofuran 2744.72
    n-hexyl acetate 1269.11
    isooctane 118.96
    2-(2-butoxyethoxy)ethanol 994.48
    sec-butyl acetate 588.9
    tert-butyl acetate 827.9
    decalin 227.77
    glycerin 496.57
    diglyme 1882.46
    acrylic acid 999.03
    isopropyl myristate 512.2
    n-butyric acid 1973.22
    acetyl acetate 877.15
    di(2-ethylhexyl) phthalate 430.07
    ethyl propionate 626.51
    nitromethane 1935.55
    1,2-diethoxyethane 1334.97
    benzonitrile 1625.25
    trioctyl phosphate 350.65
    1-bromopropane 1764.16
    gamma-valerolactone 2868.04
    n-decanol 447.8
    triethyl phosphate 399.13
    4-methyl-2-pentanol 479.14
    propionitrile 1593.91
    vinylene carbonate 1627.79
    1,1,2-trichlorotrifluoroethane 1665.07
    DMS 651.76
    cumene 315.83
    2-octanol 532.87
    2-hexanone 996.15
    octyl acetate 650.77
    limonene 866.19
    1,2-dimethoxyethane 1652.54
    ethyl orthosilicate 389.5
    tributyl phosphate 450.42
    diacetone alcohol 836.14
    N,N-dimethylaniline 459.13
    acrylonitrile 1583.54
    aniline 1220.28
    1,3-propanediol 903.12
    bromobenzene 1947.7
    dibromomethane 3729.82
    1,1,2,2-tetrachloroethane 3307.52
    2-methyl-cyclohexyl acetate 800.42
    tetrabutyl urea 548.23
    diisobutyl methanol 550.71
    2-phenylethanol 880.4
    styrene 685.3
    dioctyl adipate 678.36
    dimethyl sulfate 429.09
    ethyl butyrate 1081.59
    methyl lactate 415.93
    butyl lactate 687.29
    diethyl carbonate 679.26
    propanediol butyl ether 823.6
    triethyl orthoformate 731.77
    p-tert-butyltoluene 466.91
    methyl 4-tert-butylbenzoate 673.74
    morpholine 2954.39
    tert-butylamine 1144.42
    n-dodecanol 350.43
    dimethoxymethane 891.39
    ethylene carbonate 1434.1
    cyrene 596.21
    2-ethoxyethyl acetate 1001.33
    2-ethylhexyl acetate 1145.89
    1,2,4-trichlorobenzene 1537.65
    4-methylpyridine 2329.68
    dibutyl ether 1033.91
    2,6-dimethyl-4-heptanol 550.71
    DEF 1087.28
    dimethyl isosorbide 1166.56
    tetrachloroethylene 2162.02
    eugenol 603.51
    triacetin 915.25
    span 80 834.47
    1,4-butanediol 404.81
    1,1-dichloroethane 2809.82
    2-methyl-1-pentanol 704.41
    methyl formate 725.38
    2-methyl-1-butanol 1069.58
    n-decane 209.1
    butyronitrile 1967.09
    3,7-dimethyl-1-octanol 684.47
    1-chlorooctane 667.09
    1-chlorotetradecane 268.41
    n-nonane 221.59
    undecane 149.17
    tert-butylcyclohexane 189.07
    cyclooctane 258.25
    cyclopentanol 1784.37
    tetrahydropyran 3250.11
    tert-amyl methyl ether 785.59
    2,5,8-trioxanonane 1130.46
    1-hexene 692.99
    2-isopropoxyethanol 675.28
    2,2,2-trifluoroethanol 435.12
    methyl butyrate 972.72

    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