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

Overview IFRA Request a quote

  • Identifiers

    CAS number
    59323-81-8

    Molecular formula
    C12H24OS

    SMILES
    CCCCCC1OCCC(S1)CCC

  • Odor profile

    Fragrance
    Fruity 84.89%
    Tropical 65.08%
    Green 63.48%
    Sulfurous 52.36%
    Onion 47.31%
    Fatty 39.86%
    Alliaceous 34.86%
    Herbal 34.29%
    Vegetable 33.16%
    Black currant 31.51%

     

    Flavor
    Green 67.72%
    Tropical 42.35%
    Metallic 33.54%
    Herbal 31.51%
    Vegetable 30.65%
    Fatty 28.02%
    Sulfurous 27.46%
    Pineapple 26.79%
    Fruity 26.58%
    Roasted 25.47%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    5.76 (weak acid)

    Molecular weight
    216.39 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    278°C

    Flash point

    • 117.61 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 2-pentyl-4-propyl-1,3-oxathiane
    • DTXSID001019793
    • 59323-81-8
    • SCHEMBL1308539
    • DTXCID401477991
    • NS00124286

  • Applications

    2-Pentyl-4-propyl-1,3-oxathiane, CAS 59323-81-8, is used in the fragrance industry as an odorant and fragrance ingredient, with potential to function as a fixative to extend scent longevity in formulations. It can serve as an intermediate in the synthesis of other fragrance compounds and specialty chemicals. In cosmetics and personal care, it may be evaluated as a scented component; in household products and cleaning formulations, it is used to impart a desirable aroma. It may find applications in industrial manufacturing and coatings/inks as a fragrance additive, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19038.34
    methanol 9547.03
    isopropanol 16946.5
    water 0.15
    ethyl acetate 22454.42
    n-propanol 15324.09
    acetone 33382.36
    n-butanol 14600.08
    acetonitrile 16043.91
    DMF 13306.87
    toluene 8203.7
    isobutanol 11458.56
    1,4-dioxane 24092.3
    methyl acetate 12995.15
    THF 29792.55
    2-butanone 18227.35
    n-pentanol 7975.87
    sec-butanol 11797.58
    n-hexane 2735.61
    ethylene glycol 899.14
    NMP 7787.04
    cyclohexane 9670.71
    DMSO 16918.78
    n-butyl acetate 19852.26
    n-octanol 3411.11
    chloroform 28689.22
    n-propyl acetate 12505.08
    acetic acid 8737.09
    dichloromethane 28654.39
    cyclohexanone 29451.29
    propylene glycol 1855.9
    isopropyl acetate 13838.9
    DMAc 6956.57
    2-ethoxyethanol 7707.57
    isopentanol 11708.28
    n-heptane 2705.74
    ethyl formate 10325.88
    1,2-dichloroethane 21662.82
    n-hexanol 10210.64
    2-methoxyethanol 12437.93
    isobutyl acetate 6233.49
    tetrachloromethane 5793.31
    n-pentyl acetate 9527.27
    transcutol 23395.68
    n-heptanol 3445.32
    ethylbenzene 2764.14
    MIBK 8606.19
    2-propoxyethanol 11052.9
    tert-butanol 14853.77
    MTBE 16469.28
    2-butoxyethanol 5187.22
    propionic acid 6990.16
    o-xylene 3294.15
    formic acid 1031.04
    diethyl ether 24269.8
    m-xylene 3992.45
    p-xylene 3383.72
    chlorobenzene 9499.58
    dimethyl carbonate 2494.87
    n-octane 848.75
    formamide 2028.06
    cyclopentanone 21188.47
    2-pentanone 20671.75
    anisole 4612.2
    cyclopentyl methyl ether 15448.03
    gamma-butyrolactone 16600.21
    1-methoxy-2-propanol 9724.6
    pyridine 19346.4
    3-pentanone 10654.98
    furfural 10922.89
    n-dodecane 433.19
    diethylene glycol 4358.1
    diisopropyl ether 6146.74
    tert-amyl alcohol 9479.54
    acetylacetone 14687.29
    n-hexadecane 538.51
    acetophenone 4129.73
    methyl propionate 10659.58
    isopentyl acetate 13342.81
    trichloroethylene 28894.76
    n-nonanol 2804.15
    cyclohexanol 14805.09
    benzyl alcohol 3687.55
    2-ethylhexanol 5967.68
    isooctanol 2748.45
    dipropyl ether 11693.01
    1,2-dichlorobenzene 6343.28
    ethyl lactate 2011.17
    propylene carbonate 9795.52
    n-methylformamide 6446.28
    2-pentanol 10658.97
    n-pentane 3377.54
    1-propoxy-2-propanol 9265.04
    1-methoxy-2-propyl acetate 9645.14
    2-(2-methoxypropoxy) propanol 2638.58
    mesitylene 2451.3
    ε-caprolactone 20054.34
    p-cymene 2142.31
    epichlorohydrin 21148.01
    1,1,1-trichloroethane 21830.59
    2-aminoethanol 2879.12
    morpholine-4-carbaldehyde 10680.16
    sulfolane 13100.67
    2,2,4-trimethylpentane 896.58
    2-methyltetrahydrofuran 25454.31
    n-hexyl acetate 9798.18
    isooctane 869.19
    2-(2-butoxyethoxy)ethanol 4985.97
    sec-butyl acetate 7174.5
    tert-butyl acetate 11596.21
    decalin 1432.46
    glycerin 1742.47
    diglyme 12739.92
    acrylic acid 3983.14
    isopropyl myristate 2635.53
    n-butyric acid 17528.21
    acetyl acetate 9311.97
    di(2-ethylhexyl) phthalate 1485.59
    ethyl propionate 7861.97
    nitromethane 14295.3
    1,2-diethoxyethane 15341.06
    benzonitrile 7532.98
    trioctyl phosphate 1389.99
    1-bromopropane 18068.71
    gamma-valerolactone 23106.66
    n-decanol 1837.07
    triethyl phosphate 2025.17
    4-methyl-2-pentanol 4294.74
    propionitrile 11767.87
    vinylene carbonate 7914.13
    1,1,2-trichlorotrifluoroethane 9121.22
    DMS 3862.29
    cumene 1494.79
    2-octanol 2704.14
    2-hexanone 10359.06
    octyl acetate 3123.76
    limonene 4736.23
    1,2-dimethoxyethane 15817.74
    ethyl orthosilicate 2316.54
    tributyl phosphate 1978.68
    diacetone alcohol 7157.03
    N,N-dimethylaniline 2337.9
    acrylonitrile 9144.47
    aniline 7382.26
    1,3-propanediol 6222.56
    bromobenzene 10880.53
    dibromomethane 23078.58
    1,1,2,2-tetrachloroethane 21941.8
    2-methyl-cyclohexyl acetate 4275.26
    tetrabutyl urea 2373.59
    diisobutyl methanol 3271.99
    2-phenylethanol 4228.2
    styrene 4064.7
    dioctyl adipate 3018.95
    dimethyl sulfate 2749.8
    ethyl butyrate 10575.01
    methyl lactate 2325.28
    butyl lactate 4209.69
    diethyl carbonate 4661.89
    propanediol butyl ether 3604.92
    triethyl orthoformate 5909.29
    p-tert-butyltoluene 2060.82
    methyl 4-tert-butylbenzoate 2693.14
    morpholine 26911.24
    tert-butylamine 10403.22
    n-dodecanol 1347.25
    dimethoxymethane 10344.52
    ethylene carbonate 9374.62
    cyrene 1988.97
    2-ethoxyethyl acetate 9686.21
    2-ethylhexyl acetate 9994.13
    1,2,4-trichlorobenzene 6752.38
    4-methylpyridine 17691.96
    dibutyl ether 9538.5
    2,6-dimethyl-4-heptanol 3271.99
    DEF 14069.27
    dimethyl isosorbide 4730.53
    tetrachloroethylene 13907.56
    eugenol 2186.82
    triacetin 4805.84
    span 80 3014.26
    1,4-butanediol 2090.11
    1,1-dichloroethane 26253.56
    2-methyl-1-pentanol 5527.34
    methyl formate 4829.38
    2-methyl-1-butanol 9357.45
    n-decane 957.56
    butyronitrile 19050.23
    3,7-dimethyl-1-octanol 3507.17
    1-chlorooctane 3510.35
    1-chlorotetradecane 1106.29
    n-nonane 1084.7
    undecane 612.92
    tert-butylcyclohexane 1129.67
    cyclooctane 2200.86
    cyclopentanol 11422.71
    tetrahydropyran 37573.44
    tert-amyl methyl ether 8474.4
    2,5,8-trioxanonane 4996.06
    1-hexene 7822.85
    2-isopropoxyethanol 5310.68
    2,2,2-trifluoroethanol 1863.92
    methyl butyrate 12004.4

    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