4-Sulfanylnonan-5-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    63458-80-0

    Molecular formula
    C9H18OS

    SMILES
    CCCCC(=O)C(CCC)S

  • Odor profile

    Fragrance
    Green 73.68%
    Grapefruit 68.27%
    Herbal 63.09%
    Fruity 61.15%
    Black currant 41.08%
    Citrus 40.8%
    Tropical 38.75%
    Mint 38.51%
    Spicy 29.43%
    Sulfurous 27.2%

     

    Flavor
    Sulfurous 35.67%
    Sulfury 31.53%
    Onion 25.13%
    Roasted 24.74%
    Green 24.49%
    Cooked 22.2%
    Burnt 20.96%
    Acrid 20.41%
    Herbal 20.36%
    Fishy 20.3%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.08 (neutral)

    Molecular weight
    174.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    227°C

    Flash point

    • 82.06 ˚C est.

  • Synonyms

    • 4-SULFANYLNONAN-5-ONE
    • 63458-80-0
    • SCHEMBL11245234
    • DTXSID40608322

  • Applications

    4-Sulfanylnonan-5-one (CAS 63458-80-0) is primarily used as a chemical intermediate and fragrance-building block in industrial chemistry. In perfumery and cosmetics, it may serve as an odorant precursor or modifier, contributing sulfur-containing notes and acting as a core building block for fragrance formulations. It may also be evaluated for use in household products and cleaners as an odor-active additive. In industrial manufacturing, it is used as an intermediate in the synthesis of organosulfur compounds and other specialty chemicals, including precursors for polymers or coatings where thiol functionality is valued. As a versatile thiol-containing ketone, it may serve as a general building block in various formulation and synthesis programs, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1743.43
    methanol 2041.6
    isopropanol 1746.17
    water 0.79
    ethyl acetate 711.29
    n-propanol 1394.53
    acetone 1665.79
    n-butanol 1305.24
    acetonitrile 1095.21
    DMF 1752.64
    toluene 572.93
    isobutanol 1077.36
    1,4-dioxane 1767.62
    methyl acetate 817.56
    THF 2043.27
    2-butanone 1203.81
    n-pentanol 942.57
    sec-butanol 1347.98
    n-hexane 223.38
    ethylene glycol 239.45
    NMP 1219.07
    cyclohexane 402.86
    DMSO 1443.07
    n-butyl acetate 1015.08
    n-octanol 496.21
    chloroform 2941.5
    n-propyl acetate 645.48
    acetic acid 1077.5
    dichloromethane 2049.79
    cyclohexanone 1841.43
    propylene glycol 392.1
    isopropyl acetate 511.07
    DMAc 1058.29
    2-ethoxyethanol 806.23
    isopentanol 1074.08
    n-heptane 142.4
    ethyl formate 684.94
    1,2-dichloroethane 1265.6
    n-hexanol 1035.55
    2-methoxyethanol 1302.07
    isobutyl acetate 456.89
    tetrachloromethane 496.81
    n-pentyl acetate 621.44
    transcutol 2019.96
    n-heptanol 445.68
    ethylbenzene 361.6
    MIBK 532.13
    2-propoxyethanol 1066.01
    tert-butanol 1561.46
    MTBE 1082.62
    2-butoxyethanol 652.02
    propionic acid 795.46
    o-xylene 340.13
    formic acid 274.39
    diethyl ether 947.28
    m-xylene 352.68
    p-xylene 482.95
    chlorobenzene 872.99
    dimethyl carbonate 183.35
    n-octane 71.69
    formamide 367.26
    cyclopentanone 1616.66
    2-pentanone 878.61
    anisole 559.67
    cyclopentyl methyl ether 798.56
    gamma-butyrolactone 1400.78
    1-methoxy-2-propanol 922.82
    pyridine 1684.29
    3-pentanone 552.38
    furfural 1318.67
    n-dodecane 55.29
    diethylene glycol 696.43
    diisopropyl ether 260.51
    tert-amyl alcohol 1129.09
    acetylacetone 779.09
    n-hexadecane 63.69
    acetophenone 562.37
    methyl propionate 476.05
    isopentyl acetate 868.71
    trichloroethylene 2437.74
    n-nonanol 401.99
    cyclohexanol 1189.66
    benzyl alcohol 599.94
    2-ethylhexanol 556.43
    isooctanol 356.85
    dipropyl ether 494.9
    1,2-dichlorobenzene 695.75
    ethyl lactate 257.69
    propylene carbonate 817.2
    n-methylformamide 764.76
    2-pentanol 862.01
    n-pentane 186.81
    1-propoxy-2-propanol 825.45
    1-methoxy-2-propyl acetate 612.4
    2-(2-methoxypropoxy) propanol 489.03
    mesitylene 239.68
    ε-caprolactone 1319.97
    p-cymene 236.58
    epichlorohydrin 1502.29
    1,1,1-trichloroethane 1450.11
    2-aminoethanol 538.09
    morpholine-4-carbaldehyde 1210.44
    sulfolane 1355.03
    2,2,4-trimethylpentane 82.23
    2-methyltetrahydrofuran 1571.04
    n-hexyl acetate 795.25
    isooctane 71.12
    2-(2-butoxyethoxy)ethanol 693.61
    sec-butyl acetate 429.77
    tert-butyl acetate 543.56
    decalin 136.46
    glycerin 425.32
    diglyme 1279.09
    acrylic acid 639.72
    isopropyl myristate 281.85
    n-butyric acid 1165.61
    acetyl acetate 458.28
    di(2-ethylhexyl) phthalate 256.02
    ethyl propionate 405.7
    nitromethane 1286.68
    1,2-diethoxyethane 842.47
    benzonitrile 969.39
    trioctyl phosphate 202.18
    1-bromopropane 970.17
    gamma-valerolactone 1719.5
    n-decanol 276.72
    triethyl phosphate 221.51
    4-methyl-2-pentanol 426.09
    propionitrile 959.98
    vinylene carbonate 803.53
    1,1,2-trichlorotrifluoroethane 1000.09
    DMS 412.13
    cumene 227.05
    2-octanol 377.41
    2-hexanone 853.77
    octyl acetate 343.42
    limonene 373.52
    1,2-dimethoxyethane 1491.71
    ethyl orthosilicate 227.14
    tributyl phosphate 240.45
    diacetone alcohol 606.47
    N,N-dimethylaniline 361.44
    acrylonitrile 1017.22
    aniline 656.27
    1,3-propanediol 840.82
    bromobenzene 911.03
    dibromomethane 1571.88
    1,1,2,2-tetrachloroethane 1966.37
    2-methyl-cyclohexyl acetate 428.4
    tetrabutyl urea 314.11
    diisobutyl methanol 325.11
    2-phenylethanol 576.69
    styrene 511.01
    dioctyl adipate 361.08
    dimethyl sulfate 282.54
    ethyl butyrate 509.38
    methyl lactate 265.75
    butyl lactate 440.89
    diethyl carbonate 338.24
    propanediol butyl ether 667.39
    triethyl orthoformate 354.54
    p-tert-butyltoluene 220.28
    methyl 4-tert-butylbenzoate 419.03
    morpholine 2026.78
    tert-butylamine 1015.14
    n-dodecanol 207.12
    dimethoxymethane 655.6
    ethylene carbonate 685.92
    cyrene 422.23
    2-ethoxyethyl acetate 629.83
    2-ethylhexyl acetate 642.71
    1,2,4-trichlorobenzene 804.66
    4-methylpyridine 1584.73
    dibutyl ether 552.94
    2,6-dimethyl-4-heptanol 325.11
    DEF 828.85
    dimethyl isosorbide 690.23
    tetrachloroethylene 1297.8
    eugenol 454.34
    triacetin 532.17
    span 80 516.09
    1,4-butanediol 405.78
    1,1-dichloroethane 1670.34
    2-methyl-1-pentanol 753.12
    methyl formate 569.55
    2-methyl-1-butanol 975.6
    n-decane 100.41
    butyronitrile 1286.32
    3,7-dimethyl-1-octanol 441.18
    1-chlorooctane 352.91
    1-chlorotetradecane 128.39
    n-nonane 106.35
    undecane 71.71
    tert-butylcyclohexane 126.15
    cyclooctane 97.31
    cyclopentanol 1141.81
    tetrahydropyran 2037.23
    tert-amyl methyl ether 628.48
    2,5,8-trioxanonane 783.68
    1-hexene 722.49
    2-isopropoxyethanol 621.1
    2,2,2-trifluoroethanol 276.94
    methyl butyrate 713.73

    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