3-Mercapto-2-methylpentanal

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  • Identifiers

    CAS number
    227456-28-2

    Molecular formula
    C6H12OS

    SMILES
    CCC(C(C)C=O)S

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Fruity 79.02%
    Sulfurous 71.53%
    Onion 52.53%
    Tropical 50.53%
    Roasted 48.31%
    Meaty 47.24%
    Savory 43.36%
    Alliaceous 41.04%
    Cheesy 39.97%
    Grapefruit 39.53%

     

    Flavor
    Sulfurous 61.6%
    Onion 53.65%
    Meaty 27.92%
    Sulfury 27.46%
    Cooked 27.12%
    Garlic 26.85%
    Alliaceous 26.5%
    Roasted 26.36%
    Metallic 22.45%
    Cabbage 22.11%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.33 (neutral)

    Molecular weight
    132.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 98.00 to 100.00 °C. @ 10.00 mm Hg

    Flash point

    • 59.56 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in organic solvents
    • soluble (in ethanol)

  • Synonyms

    • 3-Mercapto-2-methylpentanal
    • 227456-28-2
    • 2-methyl-3-sulfanylpentanal
    • Pentanal, 3-mercapto-2-methyl-
    • FEMA no. 3994
    • UNII-04LG18GGDN
    • 04LG18GGDN
    • 3-Mercapto-2-methylpentanal [FHFI]
    • 2-methyl-3-sulanylpentanal
    • 2-Methyl-3-sulphanylpentanal
    • SCHEMBL2865536
    • DTXSID80945425
    • CHEBI:173357
    • AKOS015897569
    • NS00121414
    • Q27247657

  • Applications

    3-Mercapto-2-methylpentanal (CAS 227456-28-2) is primarily used as an odorant and fragrance intermediate in perfumery and cosmetics, and may be incorporated into household cleaning products to contribute scent; it also serves as an industrial intermediate for the synthesis of sulfur-containing compounds and can act as a thiol-functional building block in specialty polymers and coatings (for example in thiol-ene systems) or as a precursor for surface modifiers and adhesives, with potential expansions into electronics-related surface chemistry, all subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 158.37
    methanol 233.79
    isopropanol 108.46
    water 3.04
    ethyl acetate 94.53
    n-propanol 108.69
    acetone 115.89
    n-butanol 95.24
    acetonitrile 92.7
    DMF 145.05
    toluene 38.13
    isobutanol 70.38
    1,4-dioxane 285.02
    methyl acetate 119.75
    THF 241.91
    2-butanone 102.12
    n-pentanol 72.23
    sec-butanol 73.87
    n-hexane 4.43
    ethylene glycol 65.51
    NMP 185.16
    cyclohexane 10.06
    DMSO 211.67
    n-butyl acetate 123.16
    n-octanol 48.25
    chloroform 255.15
    n-propyl acetate 75.4
    acetic acid 196.88
    dichloromethane 180.39
    cyclohexanone 182.83
    propylene glycol 59.65
    isopropyl acetate 58.58
    DMAc 108.41
    2-ethoxyethanol 132.54
    isopentanol 79.14
    n-heptane 5.68
    ethyl formate 79.76
    1,2-dichloroethane 117.72
    n-hexanol 119.03
    2-methoxyethanol 206.25
    isobutyl acetate 51.89
    tetrachloromethane 61.29
    n-pentyl acetate 69.59
    transcutol 568.43
    n-heptanol 54.47
    ethylbenzene 27.31
    MIBK 57.78
    2-propoxyethanol 180.8
    tert-butanol 140.01
    MTBE 79.48
    2-butoxyethanol 107.19
    propionic acid 117.52
    o-xylene 38.42
    formic acid 116.33
    diethyl ether 64.1
    m-xylene 35.55
    p-xylene 40.35
    chlorobenzene 94.26
    dimethyl carbonate 24.55
    n-octane 3.2
    formamide 120.82
    cyclopentanone 192.1
    2-pentanone 76.43
    anisole 74.7
    cyclopentyl methyl ether 86.0
    gamma-butyrolactone 236.49
    1-methoxy-2-propanol 126.95
    pyridine 164.27
    3-pentanone 50.39
    furfural 253.44
    n-dodecane 3.28
    diethylene glycol 182.38
    diisopropyl ether 22.87
    tert-amyl alcohol 95.08
    acetylacetone 102.97
    n-hexadecane 3.66
    acetophenone 78.21
    methyl propionate 60.71
    isopentyl acetate 109.54
    trichloroethylene 290.99
    n-nonanol 43.52
    cyclohexanol 90.64
    benzyl alcohol 72.96
    2-ethylhexanol 65.55
    isooctanol 45.89
    dipropyl ether 42.85
    1,2-dichlorobenzene 91.96
    ethyl lactate 45.08
    propylene carbonate 121.93
    n-methylformamide 104.65
    2-pentanol 55.27
    n-pentane 4.46
    1-propoxy-2-propanol 126.22
    1-methoxy-2-propyl acetate 115.07
    2-(2-methoxypropoxy) propanol 117.83
    mesitylene 26.94
    ε-caprolactone 166.09
    p-cymene 31.3
    epichlorohydrin 212.45
    1,1,1-trichloroethane 146.1
    2-aminoethanol 103.68
    morpholine-4-carbaldehyde 224.96
    sulfolane 258.74
    2,2,4-trimethylpentane 5.27
    2-methyltetrahydrofuran 160.07
    n-hexyl acetate 89.18
    isooctane 4.62
    2-(2-butoxyethoxy)ethanol 156.51
    sec-butyl acetate 52.28
    tert-butyl acetate 76.9
    decalin 7.67
    glycerin 98.65
    diglyme 251.64
    acrylic acid 114.35
    isopropyl myristate 37.96
    n-butyric acid 135.72
    acetyl acetate 71.34
    di(2-ethylhexyl) phthalate 48.26
    ethyl propionate 52.06
    nitromethane 233.58
    1,2-diethoxyethane 137.8
    benzonitrile 109.03
    trioctyl phosphate 34.15
    1-bromopropane 54.56
    gamma-valerolactone 261.86
    n-decanol 32.44
    triethyl phosphate 42.25
    4-methyl-2-pentanol 39.66
    propionitrile 75.83
    vinylene carbonate 122.98
    1,1,2-trichlorotrifluoroethane 180.88
    DMS 78.16
    cumene 25.21
    2-octanol 35.75
    2-hexanone 78.53
    octyl acetate 48.1
    limonene 45.06
    1,2-dimethoxyethane 176.1
    ethyl orthosilicate 41.1
    tributyl phosphate 41.43
    diacetone alcohol 106.2
    N,N-dimethylaniline 50.04
    acrylonitrile 109.65
    aniline 78.81
    1,3-propanediol 133.98
    bromobenzene 77.98
    dibromomethane 119.67
    1,1,2,2-tetrachloroethane 204.67
    2-methyl-cyclohexyl acetate 74.62
    tetrabutyl urea 49.78
    diisobutyl methanol 40.69
    2-phenylethanol 101.91
    styrene 34.39
    dioctyl adipate 59.11
    dimethyl sulfate 51.71
    ethyl butyrate 73.26
    methyl lactate 49.47
    butyl lactate 68.21
    diethyl carbonate 50.74
    propanediol butyl ether 101.08
    triethyl orthoformate 55.33
    p-tert-butyltoluene 29.98
    methyl 4-tert-butylbenzoate 78.6
    morpholine 242.36
    tert-butylamine 76.19
    n-dodecanol 24.88
    dimethoxymethane 78.07
    ethylene carbonate 94.32
    cyrene 100.23
    2-ethoxyethyl acetate 110.21
    2-ethylhexyl acetate 83.08
    1,2,4-trichlorobenzene 119.4
    4-methylpyridine 135.17
    dibutyl ether 43.17
    2,6-dimethyl-4-heptanol 40.69
    DEF 76.76
    dimethyl isosorbide 184.66
    tetrachloroethylene 169.59
    eugenol 90.97
    triacetin 95.99
    span 80 105.34
    1,4-butanediol 59.85
    1,1-dichloroethane 119.65
    2-methyl-1-pentanol 66.89
    methyl formate 83.24
    2-methyl-1-butanol 66.95
    n-decane 5.07
    butyronitrile 76.99
    3,7-dimethyl-1-octanol 52.29
    1-chlorooctane 26.44
    1-chlorotetradecane 11.33
    n-nonane 4.46
    undecane 3.96
    tert-butylcyclohexane 8.38
    cyclooctane 3.4
    cyclopentanol 97.94
    tetrahydropyran 163.43
    tert-amyl methyl ether 53.82
    2,5,8-trioxanonane 181.36
    1-hexene 23.13
    2-isopropoxyethanol 94.29
    2,2,2-trifluoroethanol 82.58
    methyl butyrate 74.6

    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