3-Mercapto-3-methylbutanal

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  • Identifiers

    CAS number
    308805-43-8

    Molecular formula
    C5H10OS

    SMILES
    CC(C)(CC=O)S

  • Odor profile

    Fragrance
    Sulfurous 70.51%
    Meaty 60.08%
    Tropical 47.85%
    Onion 47.17%
    Roasted 45.46%
    Cheesy 41.85%
    Savory 37.47%
    Grapefruit 37.33%
    Vegetable 34.37%
    Fruity 32.72%

     

    Flavor
    Sulfurous 57.74%
    Meaty 41.04%
    Onion 39.17%
    Sulfury 38.98%
    Tropical 37.47%
    Fruity 36.65%
    Roasted 36.35%
    Vegetable 34.94%
    Box tree 27.82%
    Spicy 27.82%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    7.64 (neutral)

    Molecular weight
    118.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    163°C

    Flash point

    • 43.41 ˚C est.

  • Synonyms

    • 3-Mercapto-3-methylbutanal
    • 3-methyl-3-sulfanylbutanal
    • Butanal, 3-mercapto-3-methyl-
    • UNII-CNZ006442E
    • CNZ006442E
    • 308805-43-8
    • SCHEMBL16872608
    • Q27275558

  • Applications

    3-Mercapto-3-methylbutanal (CAS 308805-43-8) is a sulfur-containing aldehyde used primarily as an odorant in perfumery and fragrance applications, contributing a distinctive sulfur-rich note that can also be leveraged in flavor formulations as a specialty aroma ingredient. It is sometimes considered for cosmetics and personal care formulations where restricted fragrance components are allowed, and may be used in household and cleaning products as a scent additive within regulatory limits. As an intermediate in organic synthesis, the compound serves to introduce thiol functionality and to build sulfur-containing derivatives such as thioethers and thioesters, supporting broader industrial manufacturing and materials research. In polymers and coatings, it may be explored as a building block for sulfur-containing monomers or crosslinking chemistries, subject to formulation constraints and regulatory compliance. Overall, usage is typically restricted to specialty applications and is governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 141.58
    methanol 235.34
    isopropanol 82.34
    water 51.92
    ethyl acetate 59.26
    n-propanol 95.78
    acetone 78.52
    n-butanol 66.59
    acetonitrile 59.3
    DMF 116.91
    toluene 13.13
    isobutanol 55.42
    1,4-dioxane 95.83
    methyl acetate 75.29
    THF 127.38
    2-butanone 63.8
    n-pentanol 32.18
    sec-butanol 71.9
    n-hexane 5.6
    ethylene glycol 128.29
    NMP 182.72
    cyclohexane 7.19
    DMSO 73.61
    n-butyl acetate 56.28
    n-octanol 57.7
    chloroform 157.63
    n-propyl acetate 40.58
    acetic acid 317.93
    dichloromethane 78.87
    cyclohexanone 82.75
    propylene glycol 160.72
    isopropyl acetate 36.79
    DMAc 131.17
    2-ethoxyethanol 80.33
    isopentanol 38.14
    n-heptane 9.72
    ethyl formate 48.63
    1,2-dichloroethane 40.55
    n-hexanol 84.32
    2-methoxyethanol 175.47
    isobutyl acetate 30.55
    tetrachloromethane 30.28
    n-pentyl acetate 38.47
    transcutol 261.45
    n-heptanol 53.44
    ethylbenzene 13.21
    MIBK 32.47
    2-propoxyethanol 154.77
    tert-butanol 86.75
    MTBE 37.74
    2-butoxyethanol 95.89
    propionic acid 155.13
    o-xylene 18.25
    formic acid 219.64
    diethyl ether 33.16
    m-xylene 16.4
    p-xylene 20.43
    chlorobenzene 31.97
    dimethyl carbonate 36.54
    n-octane 4.36
    formamide 127.06
    cyclopentanone 104.41
    2-pentanone 43.86
    anisole 42.99
    cyclopentyl methyl ether 55.05
    gamma-butyrolactone 137.03
    1-methoxy-2-propanol 127.58
    pyridine 62.92
    3-pentanone 43.15
    furfural 137.2
    n-dodecane 4.69
    diethylene glycol 159.63
    diisopropyl ether 12.89
    tert-amyl alcohol 77.39
    acetylacetone 63.99
    n-hexadecane 4.86
    acetophenone 53.69
    methyl propionate 61.38
    isopentyl acetate 50.63
    trichloroethylene 113.91
    n-nonanol 51.23
    cyclohexanol 60.98
    benzyl alcohol 46.32
    2-ethylhexanol 47.83
    isooctanol 38.2
    dipropyl ether 35.81
    1,2-dichlorobenzene 41.1
    ethyl lactate 56.59
    propylene carbonate 92.26
    n-methylformamide 101.84
    2-pentanol 42.88
    n-pentane 6.18
    1-propoxy-2-propanol 114.58
    1-methoxy-2-propyl acetate 78.86
    2-(2-methoxypropoxy) propanol 111.99
    mesitylene 12.93
    ε-caprolactone 93.59
    p-cymene 21.85
    epichlorohydrin 96.67
    1,1,1-trichloroethane 60.64
    2-aminoethanol 164.02
    morpholine-4-carbaldehyde 151.79
    sulfolane 147.01
    2,2,4-trimethylpentane 6.27
    2-methyltetrahydrofuran 78.33
    n-hexyl acetate 69.23
    isooctane 4.03
    2-(2-butoxyethoxy)ethanol 124.31
    sec-butyl acetate 30.56
    tert-butyl acetate 49.05
    decalin 5.9
    glycerin 211.49
    diglyme 154.29
    acrylic acid 173.87
    isopropyl myristate 31.8
    n-butyric acid 113.61
    acetyl acetate 53.65
    di(2-ethylhexyl) phthalate 45.85
    ethyl propionate 42.93
    nitromethane 183.43
    1,2-diethoxyethane 47.54
    benzonitrile 43.38
    trioctyl phosphate 33.07
    1-bromopropane 22.38
    gamma-valerolactone 146.43
    n-decanol 39.67
    triethyl phosphate 35.04
    4-methyl-2-pentanol 27.59
    propionitrile 50.29
    vinylene carbonate 83.83
    1,1,2-trichlorotrifluoroethane 175.1
    DMS 63.16
    cumene 14.37
    2-octanol 34.11
    2-hexanone 35.57
    octyl acetate 44.53
    limonene 32.21
    1,2-dimethoxyethane 76.53
    ethyl orthosilicate 32.31
    tributyl phosphate 38.81
    diacetone alcohol 86.32
    N,N-dimethylaniline 35.96
    acrylonitrile 66.44
    aniline 44.65
    1,3-propanediol 128.84
    bromobenzene 22.38
    dibromomethane 52.06
    1,1,2,2-tetrachloroethane 106.02
    2-methyl-cyclohexyl acetate 58.02
    tetrabutyl urea 48.85
    diisobutyl methanol 27.28
    2-phenylethanol 67.74
    styrene 14.06
    dioctyl adipate 52.46
    dimethyl sulfate 59.73
    ethyl butyrate 45.87
    methyl lactate 78.54
    butyl lactate 58.84
    diethyl carbonate 36.65
    propanediol butyl ether 120.18
    triethyl orthoformate 39.31
    p-tert-butyltoluene 23.36
    methyl 4-tert-butylbenzoate 81.94
    morpholine 112.34
    tert-butylamine 49.82
    n-dodecanol 30.86
    dimethoxymethane 71.6
    ethylene carbonate 62.4
    cyrene 102.02
    2-ethoxyethyl acetate 56.84
    2-ethylhexyl acetate 42.14
    1,2,4-trichlorobenzene 59.96
    4-methylpyridine 47.91
    dibutyl ether 28.5
    2,6-dimethyl-4-heptanol 27.28
    DEF 57.31
    dimethyl isosorbide 146.94
    tetrachloroethylene 78.35
    eugenol 90.89
    triacetin 88.94
    span 80 117.26
    1,4-butanediol 52.56
    1,1-dichloroethane 53.17
    2-methyl-1-pentanol 26.91
    methyl formate 76.75
    2-methyl-1-butanol 46.09
    n-decane 6.81
    butyronitrile 35.41
    3,7-dimethyl-1-octanol 48.05
    1-chlorooctane 23.32
    1-chlorotetradecane 11.89
    n-nonane 6.16
    undecane 5.6
    tert-butylcyclohexane 7.43
    cyclooctane 3.4
    cyclopentanol 82.21
    tetrahydropyran 61.79
    tert-amyl methyl ether 39.93
    2,5,8-trioxanonane 127.67
    1-hexene 13.61
    2-isopropoxyethanol 55.02
    2,2,2-trifluoroethanol 149.15
    methyl butyrate 49.16

    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