3-(Acetylsulfanyl)hexanal

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  • Identifiers

    CAS number
    22236-44-8

    Molecular formula
    C8H14O2S

    SMILES
    CCCC(CC=O)SC(=O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 74.46%
    Green 64.62%
    Tropical 57.59%
    Sulfurous 54.41%
    Sweet 49.39%
    Citrus 47.59%
    Grapefruit 38.77%
    Vegetable 38.27%
    Onion 37.45%
    Cheesy 37.1%

     

    Flavor
    Green 40.12%
    Sulfurous 39.13%
    Sulfury 38.76%
    Onion 35.87%
    Tomato 29.95%
    Tropical 28.35%
    Cabbage 27.79%
    Metallic 27.04%
    Roasted 26.36%
    Garlic 26.35%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    6.95 (neutral)

    Molecular weight
    174.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    249°C

    Flash point

    • 103.25 ˚C est.

  • Synonyms

    • 22236-44-8
    • S-(1-Oxohexan-3-yl) ethanethioate
    • 3-(Acetylthio)hexanal
    • Fema No. 4791
    • 3EN9VAZ10I
    • UNII-3EN9VAZ10I
    • Ethanethioic acid, S-[1-(2-oxoethyl)butyl] ester
    • 3-(ACETYLSULFANYL)HEXANAL
    • SCHEMBL17747531
    • DTXSID40781048
    • EN300-23610006
    • 870-922-3

  • Applications

    3-(Acetylsulfanyl)hexanal (CAS 22236-44-8) is primarily employed as an intermediate and building block in the synthesis of sulfur-containing aroma compounds, supporting fragrance development. In perfumery, it is evaluated as a source or precursor for sulfur-enhanced fragrances; in cosmetics/personal care, it may appear as a fragrance ingredient or be used to derive related aroma compounds; in household products, it can contribute to scent profiles in cleaners and air fresheners; in industrial manufacturing, it is used as an intermediate for preparing specialty chemicals and aroma-related materials. Its use is typically governed by local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 435.79
    methanol 637.44
    isopropanol 292.26
    water 2.0
    ethyl acetate 346.93
    n-propanol 289.62
    acetone 709.51
    n-butanol 269.2
    acetonitrile 423.49
    DMF 1145.55
    toluene 177.82
    isobutanol 190.31
    1,4-dioxane 703.14
    methyl acetate 370.21
    THF 1210.56
    2-butanone 419.39
    n-pentanol 161.51
    sec-butanol 201.33
    n-hexane 7.62
    ethylene glycol 129.54
    NMP 1191.82
    cyclohexane 31.62
    DMSO 1098.69
    n-butyl acetate 287.03
    n-octanol 104.73
    chloroform 831.79
    n-propyl acetate 200.65
    acetic acid 510.01
    dichloromethane 911.53
    cyclohexanone 998.45
    propylene glycol 157.57
    isopropyl acetate 200.16
    DMAc 590.6
    2-ethoxyethanol 257.56
    isopentanol 182.67
    n-heptane 13.31
    ethyl formate 353.04
    1,2-dichloroethane 478.2
    n-hexanol 221.72
    2-methoxyethanol 538.78
    isobutyl acetate 138.36
    tetrachloromethane 90.42
    n-pentyl acetate 177.3
    transcutol 761.05
    n-heptanol 86.65
    ethylbenzene 80.03
    MIBK 193.68
    2-propoxyethanol 391.62
    tert-butanol 284.64
    MTBE 175.76
    2-butoxyethanol 174.92
    propionic acid 328.73
    o-xylene 125.23
    formic acid 180.49
    diethyl ether 187.66
    m-xylene 134.85
    p-xylene 113.16
    chlorobenzene 322.01
    dimethyl carbonate 130.63
    n-octane 6.31
    formamide 245.21
    cyclopentanone 1143.19
    2-pentanone 364.77
    anisole 213.87
    cyclopentyl methyl ether 377.69
    gamma-butyrolactone 1201.16
    1-methoxy-2-propanol 379.04
    pyridine 579.49
    3-pentanone 238.05
    furfural 1003.72
    n-dodecane 7.12
    diethylene glycol 353.42
    diisopropyl ether 51.49
    tert-amyl alcohol 199.45
    acetylacetone 484.11
    n-hexadecane 8.44
    acetophenone 245.29
    methyl propionate 271.28
    isopentyl acetate 244.04
    trichloroethylene 1046.23
    n-nonanol 88.47
    cyclohexanol 338.11
    benzyl alcohol 218.06
    2-ethylhexanol 119.95
    isooctanol 71.5
    dipropyl ether 113.59
    1,2-dichlorobenzene 284.05
    ethyl lactate 119.85
    propylene carbonate 589.55
    n-methylformamide 484.59
    2-pentanol 137.45
    n-pentane 9.86
    1-propoxy-2-propanol 267.79
    1-methoxy-2-propyl acetate 304.2
    2-(2-methoxypropoxy) propanol 197.82
    mesitylene 82.4
    ε-caprolactone 708.1
    p-cymene 73.01
    epichlorohydrin 976.75
    1,1,1-trichloroethane 441.04
    2-aminoethanol 210.64
    morpholine-4-carbaldehyde 941.21
    sulfolane 1323.58
    2,2,4-trimethylpentane 8.84
    2-methyltetrahydrofuran 681.9
    n-hexyl acetate 248.83
    isooctane 7.26
    2-(2-butoxyethoxy)ethanol 260.15
    sec-butyl acetate 128.58
    tert-butyl acetate 223.47
    decalin 19.32
    glycerin 228.24
    diglyme 485.84
    acrylic acid 325.57
    isopropyl myristate 92.77
    n-butyric acid 423.54
    acetyl acetate 261.45
    di(2-ethylhexyl) phthalate 109.77
    ethyl propionate 161.06
    nitromethane 960.07
    1,2-diethoxyethane 245.33
    benzonitrile 381.0
    trioctyl phosphate 83.0
    1-bromopropane 199.22
    gamma-valerolactone 1288.9
    n-decanol 65.63
    triethyl phosphate 101.94
    4-methyl-2-pentanol 76.67
    propionitrile 286.06
    vinylene carbonate 567.12
    1,1,2-trichlorotrifluoroethane 532.04
    DMS 220.88
    cumene 56.12
    2-octanol 68.59
    2-hexanone 221.67
    octyl acetate 122.8
    limonene 120.26
    1,2-dimethoxyethane 464.39
    ethyl orthosilicate 94.39
    tributyl phosphate 107.17
    diacetone alcohol 283.75
    N,N-dimethylaniline 136.37
    acrylonitrile 418.72
    aniline 246.44
    1,3-propanediol 289.38
    bromobenzene 305.31
    dibromomethane 502.38
    1,1,2,2-tetrachloroethane 673.17
    2-methyl-cyclohexyl acetate 185.82
    tetrabutyl urea 146.19
    diisobutyl methanol 75.53
    2-phenylethanol 221.76
    styrene 108.56
    dioctyl adipate 152.48
    dimethyl sulfate 261.49
    ethyl butyrate 192.09
    methyl lactate 178.76
    butyl lactate 163.79
    diethyl carbonate 134.29
    propanediol butyl ether 212.94
    triethyl orthoformate 132.8
    p-tert-butyltoluene 70.0
    methyl 4-tert-butylbenzoate 208.6
    morpholine 735.59
    tert-butylamine 134.76
    n-dodecanol 50.22
    dimethoxymethane 392.67
    ethylene carbonate 445.69
    cyrene 274.85
    2-ethoxyethyl acetate 249.78
    2-ethylhexyl acetate 184.84
    1,2,4-trichlorobenzene 356.8
    4-methylpyridine 611.45
    dibutyl ether 106.78
    2,6-dimethyl-4-heptanol 75.53
    DEF 408.62
    dimethyl isosorbide 428.61
    tetrachloroethylene 397.83
    eugenol 198.55
    triacetin 250.58
    span 80 204.2
    1,4-butanediol 119.39
    1,1-dichloroethane 458.68
    2-methyl-1-pentanol 130.39
    methyl formate 433.96
    2-methyl-1-butanol 166.9
    n-decane 11.25
    butyronitrile 340.67
    3,7-dimethyl-1-octanol 109.09
    1-chlorooctane 69.27
    1-chlorotetradecane 27.04
    n-nonane 10.4
    undecane 8.75
    tert-butylcyclohexane 16.35
    cyclooctane 9.25
    cyclopentanol 402.49
    tetrahydropyran 615.68
    tert-amyl methyl ether 134.22
    2,5,8-trioxanonane 337.66
    1-hexene 48.75
    2-isopropoxyethanol 178.57
    2,2,2-trifluoroethanol 180.71
    methyl butyrate 255.96

    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