Propanethial

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  • Identifiers

    CAS number
    16696-81-4

    Molecular formula
    C3H6S

    SMILES
    CCC=S

  • Odor profile

    Fragrance
    Garlic 67.05%
    Onion 64.79%
    Alliaceous 61.12%
    Pungent 58.03%
    Sulfurous 55.42%
    Radish 42.28%
    Cabbage 41.01%
    Cooked 37.04%
    Vegetable 36.46%
    Savory 31.92%

     

    Flavor
    Pungent 65.72%
    Nutty 51.23%
    Fruity 47.52%
    Green 45.35%
    Vegetable 43.52%
    Garlic 42.41%
    Earthy 40.21%
    Mustard 39.23%
    Sulfur 34.24%
    Ethereal 33.54%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    10.89 (weak base)

    Molecular weight
    74.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    115°C

    Flash point

    • -7.42 ˚C est.

  • Synonyms

    • propanethial
    • DTXSID70963875
    • Thiopropionaldehyd
    • 16696-81-4
    • UXBLKIPIXRLLBH-UHFFFAOYSA-N
    • DTXCID201391602
    • AKOS015897367

  • Applications

    Propanethial (CAS 16696-81-4) is primarily employed as a reactive intermediate in organosulfur chemistry, enabling the synthesis of sulfur-containing compounds. It may be used as a building block in fragrance and flavor chemistry to explore sulfur-related notes, and in the polymer/plastics sector as a reactive monomer or crosslinking agent in specialty formulations. It can also serve as a processing aid or reagent in niche industrial manufacturing and as a precursor for thial-based transformations in research and development. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 100.68
    methanol 70.27
    isopropanol 85.1
    water 0.07
    ethyl acetate 185.5
    n-propanol 95.08
    acetone 287.34
    n-butanol 108.46
    acetonitrile 167.54
    DMF 246.81
    toluene 136.68
    isobutanol 70.14
    1,4-dioxane 390.92
    methyl acetate 161.73
    THF 475.63
    2-butanone 232.04
    n-pentanol 78.79
    sec-butanol 91.39
    n-hexane 46.32
    ethylene glycol 17.88
    NMP 306.6
    cyclohexane 107.82
    DMSO 368.18
    n-butyl acetate 300.46
    n-octanol 76.89
    chloroform 354.02
    n-propyl acetate 137.86
    acetic acid 120.99
    dichloromethane 289.18
    cyclohexanone 369.51
    propylene glycol 27.31
    isopropyl acetate 112.32
    DMAc 195.97
    2-ethoxyethanol 96.53
    isopentanol 90.5
    n-heptane 88.36
    ethyl formate 87.66
    1,2-dichloroethane 208.65
    n-hexanol 155.63
    2-methoxyethanol 140.04
    isobutyl acetate 90.55
    tetrachloromethane 106.67
    n-pentyl acetate 137.39
    transcutol 552.96
    n-heptanol 71.93
    ethylbenzene 66.93
    MIBK 119.31
    2-propoxyethanol 190.91
    tert-butanol 129.45
    MTBE 159.51
    2-butoxyethanol 111.48
    propionic acid 92.81
    o-xylene 85.76
    formic acid 18.49
    diethyl ether 201.53
    m-xylene 83.75
    p-xylene 93.26
    chlorobenzene 193.03
    dimethyl carbonate 50.53
    n-octane 28.26
    formamide 31.79
    cyclopentanone 385.22
    2-pentanone 204.4
    anisole 139.37
    cyclopentyl methyl ether 215.99
    gamma-butyrolactone 307.87
    1-methoxy-2-propanol 129.99
    pyridine 329.67
    3-pentanone 162.5
    furfural 302.87
    n-dodecane 18.85
    diethylene glycol 110.34
    diisopropyl ether 71.88
    tert-amyl alcohol 114.15
    acetylacetone 234.73
    n-hexadecane 21.45
    acetophenone 133.73
    methyl propionate 118.4
    isopentyl acetate 217.25
    trichloroethylene 419.96
    n-nonanol 71.6
    cyclohexanol 129.62
    benzyl alcohol 90.01
    2-ethylhexanol 125.56
    isooctanol 61.1
    dipropyl ether 211.89
    1,2-dichlorobenzene 162.82
    ethyl lactate 53.42
    propylene carbonate 173.58
    n-methylformamide 76.94
    2-pentanol 83.24
    n-pentane 44.92
    1-propoxy-2-propanol 184.74
    1-methoxy-2-propyl acetate 193.3
    2-(2-methoxypropoxy) propanol 146.86
    mesitylene 66.17
    ε-caprolactone 262.99
    p-cymene 87.28
    epichlorohydrin 280.74
    1,1,1-trichloroethane 294.03
    2-aminoethanol 35.56
    morpholine-4-carbaldehyde 299.02
    sulfolane 381.54
    2,2,4-trimethylpentane 23.03
    2-methyltetrahydrofuran 341.33
    n-hexyl acetate 163.49
    isooctane 20.1
    2-(2-butoxyethoxy)ethanol 189.45
    sec-butyl acetate 90.54
    tert-butyl acetate 145.27
    decalin 37.98
    glycerin 41.88
    diglyme 342.63
    acrylic acid 78.75
    isopropyl myristate 83.34
    n-butyric acid 145.32
    acetyl acetate 129.05
    di(2-ethylhexyl) phthalate 70.84
    ethyl propionate 99.26
    nitromethane 220.13
    1,2-diethoxyethane 296.59
    benzonitrile 169.94
    trioctyl phosphate 52.75
    1-bromopropane 182.33
    gamma-valerolactone 376.41
    n-decanol 57.01
    triethyl phosphate 78.96
    4-methyl-2-pentanol 53.28
    propionitrile 130.47
    vinylene carbonate 146.89
    1,1,2-trichlorotrifluoroethane 184.44
    DMS 130.05
    cumene 50.42
    2-octanol 56.73
    2-hexanone 172.32
    octyl acetate 96.4
    limonene 145.47
    1,2-dimethoxyethane 239.61
    ethyl orthosilicate 79.16
    tributyl phosphate 70.66
    diacetone alcohol 155.03
    N,N-dimethylaniline 92.07
    acrylonitrile 147.83
    aniline 118.85
    1,3-propanediol 64.77
    bromobenzene 213.69
    dibromomethane 240.05
    1,1,2,2-tetrachloroethane 313.07
    2-methyl-cyclohexyl acetate 136.36
    tetrabutyl urea 97.13
    diisobutyl methanol 89.08
    2-phenylethanol 132.84
    styrene 101.08
    dioctyl adipate 111.79
    dimethyl sulfate 102.96
    ethyl butyrate 182.04
    methyl lactate 57.43
    butyl lactate 87.43
    diethyl carbonate 105.08
    propanediol butyl ether 98.59
    triethyl orthoformate 123.68
    p-tert-butyltoluene 89.01
    methyl 4-tert-butylbenzoate 116.56
    morpholine 335.95
    tert-butylamine 90.47
    n-dodecanol 48.31
    dimethoxymethane 141.13
    ethylene carbonate 119.37
    cyrene 115.45
    2-ethoxyethyl acetate 172.76
    2-ethylhexyl acetate 198.78
    1,2,4-trichlorobenzene 193.52
    4-methylpyridine 290.82
    dibutyl ether 156.97
    2,6-dimethyl-4-heptanol 89.08
    DEF 179.45
    dimethyl isosorbide 262.74
    tetrachloroethylene 221.62
    eugenol 111.77
    triacetin 161.56
    span 80 150.57
    1,4-butanediol 27.73
    1,1-dichloroethane 230.07
    2-methyl-1-pentanol 76.23
    methyl formate 66.15
    2-methyl-1-butanol 83.09
    n-decane 29.63
    butyronitrile 158.22
    3,7-dimethyl-1-octanol 92.43
    1-chlorooctane 80.91
    1-chlorotetradecane 39.88
    n-nonane 31.7
    undecane 22.61
    tert-butylcyclohexane 34.2
    cyclooctane 40.59
    cyclopentanol 127.23
    tetrahydropyran 377.52
    tert-amyl methyl ether 124.55
    2,5,8-trioxanonane 266.8
    1-hexene 114.31
    2-isopropoxyethanol 86.55
    2,2,2-trifluoroethanol 34.52
    methyl butyrate 138.58

    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