3-Mercaptooctanal

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  • Identifiers

    CAS number
    473438-39-0

    Molecular formula
    C8H16OS

    SMILES
    CCCCCC(CC=O)S

  • Odor profile

    Fragrance
    Fruity 84.24%
    Green 76.33%
    Citrus 63.63%
    Tropical 53.56%
    Grapefruit 52.46%
    Fatty 50.97%
    Sulfurous 41.46%
    Meaty 33.59%
    Herbal 32.07%
    Vegetable 30.59%

     

    Flavor
    Green 50.73%
    Sulfurous 38.03%
    Sulfury 33.55%
    Fatty 32.69%
    Metallic 29.85%
    Vegetable 27.88%
    Tropical 26.79%
    Mushroom 26.39%
    Onion 25.91%
    Meaty 25.69%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.86 (neutral)

    Molecular weight
    160.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    224°C

    Flash point

    • 79.52 ˚C est.

  • Synonyms

    • 3-Mercaptooctanal
    • Octanal, 3-mercapto-
    • UNII-4PRF1QK2S4
    • 4PRF1QK2S4
    • 473438-39-0
    • DTXSID001019824
    • DTXCID801477705
    • NS00120795
    • Q27260338

  • Applications

    3-Mercaptooctanal (CAS 473438-39-0) is a multifunctional compound bearing aldehyde and thiol groups and is used primarily as an intermediate in chemical synthesis. In industry, it may serve as a precursor for sulfur-containing fragrance ingredients and for fragrance and personal care formulations. It can act as a reactive building block in polymer and plastics chemistry, enabling thiol-disulfide crosslinking or Schiff base formation to tailor network structure. It is also used in coatings, inks, and adhesives formulations as a thiol-bearing crosslinking or reactive additive to improve cure and adhesion. Additionally, it may be employed in industrial manufacturing workflows as an intermediate for further functionalization.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2567.59
    methanol 2710.86
    isopropanol 1897.35
    water 0.28
    ethyl acetate 1218.85
    n-propanol 1666.57
    acetone 3902.8
    n-butanol 1517.74
    acetonitrile 1175.07
    DMF 1804.68
    toluene 438.74
    isobutanol 1079.88
    1,4-dioxane 1829.34
    methyl acetate 992.87
    THF 3680.9
    2-butanone 1821.03
    n-pentanol 900.19
    sec-butanol 1189.13
    n-hexane 134.69
    ethylene glycol 278.22
    NMP 1180.19
    cyclohexane 224.25
    DMSO 3144.14
    n-butyl acetate 1159.2
    n-octanol 274.11
    chloroform 1928.07
    n-propyl acetate 854.55
    acetic acid 1357.89
    dichloromethane 1751.57
    cyclohexanone 2490.63
    propylene glycol 506.13
    isopropyl acetate 674.03
    DMAc 738.74
    2-ethoxyethanol 877.24
    isopentanol 1040.59
    n-heptane 81.55
    ethyl formate 688.61
    1,2-dichloroethane 1410.2
    n-hexanol 1018.08
    2-methoxyethanol 1752.29
    isobutyl acetate 471.67
    tetrachloromethane 337.98
    n-pentyl acetate 464.14
    transcutol 2997.9
    n-heptanol 285.79
    ethylbenzene 207.41
    MIBK 672.65
    2-propoxyethanol 1179.87
    tert-butanol 1703.35
    MTBE 1038.7
    2-butoxyethanol 532.86
    propionic acid 925.49
    o-xylene 229.29
    formic acid 314.97
    diethyl ether 1323.81
    m-xylene 295.33
    p-xylene 286.02
    chlorobenzene 660.79
    dimethyl carbonate 174.52
    n-octane 25.69
    formamide 474.61
    cyclopentanone 2500.43
    2-pentanone 1619.43
    anisole 446.18
    cyclopentyl methyl ether 1272.62
    gamma-butyrolactone 1961.73
    1-methoxy-2-propanol 1256.19
    pyridine 1629.39
    3-pentanone 760.03
    furfural 1476.94
    n-dodecane 16.67
    diethylene glycol 766.93
    diisopropyl ether 262.47
    tert-amyl alcohol 975.35
    acetylacetone 1260.5
    n-hexadecane 19.74
    acetophenone 435.44
    methyl propionate 702.74
    isopentyl acetate 845.06
    trichloroethylene 2395.59
    n-nonanol 220.91
    cyclohexanol 1242.39
    benzyl alcohol 448.05
    2-ethylhexanol 467.08
    isooctanol 219.23
    dipropyl ether 537.28
    1,2-dichlorobenzene 498.9
    ethyl lactate 242.53
    propylene carbonate 894.1
    n-methylformamide 950.83
    2-pentanol 860.61
    n-pentane 101.86
    1-propoxy-2-propanol 953.83
    1-methoxy-2-propyl acetate 758.79
    2-(2-methoxypropoxy) propanol 454.01
    mesitylene 179.81
    ε-caprolactone 1362.39
    p-cymene 144.44
    epichlorohydrin 1962.6
    1,1,1-trichloroethane 1284.47
    2-aminoethanol 659.91
    morpholine-4-carbaldehyde 1184.6
    sulfolane 2076.87
    2,2,4-trimethylpentane 39.38
    2-methyltetrahydrofuran 2420.41
    n-hexyl acetate 566.37
    isooctane 38.83
    2-(2-butoxyethoxy)ethanol 667.59
    sec-butyl acetate 457.87
    tert-butyl acetate 708.59
    decalin 65.49
    glycerin 509.27
    diglyme 1314.64
    acrylic acid 683.92
    isopropyl myristate 188.69
    n-butyric acid 1537.04
    acetyl acetate 542.8
    di(2-ethylhexyl) phthalate 180.82
    ethyl propionate 483.63
    nitromethane 1872.13
    1,2-diethoxyethane 926.42
    benzonitrile 671.23
    trioctyl phosphate 136.21
    1-bromopropane 869.32
    gamma-valerolactone 2321.46
    n-decanol 156.96
    triethyl phosphate 176.42
    4-methyl-2-pentanol 356.44
    propionitrile 892.12
    vinylene carbonate 726.4
    1,1,2-trichlorotrifluoroethane 1150.85
    DMS 365.25
    cumene 125.51
    2-octanol 204.16
    2-hexanone 1083.1
    octyl acetate 233.52
    limonene 271.38
    1,2-dimethoxyethane 1461.53
    ethyl orthosilicate 183.31
    tributyl phosphate 188.51
    diacetone alcohol 801.25
    N,N-dimethylaniline 239.17
    acrylonitrile 992.81
    aniline 651.52
    1,3-propanediol 964.07
    bromobenzene 647.29
    dibromomethane 1289.09
    1,1,2,2-tetrachloroethane 1638.58
    2-methyl-cyclohexyl acetate 373.21
    tetrabutyl urea 228.87
    diisobutyl methanol 255.76
    2-phenylethanol 496.63
    styrene 298.06
    dioctyl adipate 284.4
    dimethyl sulfate 308.63
    ethyl butyrate 537.26
    methyl lactate 294.38
    butyl lactate 372.29
    diethyl carbonate 283.35
    propanediol butyl ether 575.61
    triethyl orthoformate 338.35
    p-tert-butyltoluene 147.99
    methyl 4-tert-butylbenzoate 314.53
    morpholine 2536.95
    tert-butylamine 913.79
    n-dodecanol 114.37
    dimethoxymethane 889.96
    ethylene carbonate 628.21
    cyrene 379.53
    2-ethoxyethyl acetate 609.06
    2-ethylhexyl acetate 598.81
    1,2,4-trichlorobenzene 604.38
    4-methylpyridine 1399.35
    dibutyl ether 420.62
    2,6-dimethyl-4-heptanol 255.76
    DEF 938.64
    dimethyl isosorbide 697.39
    tetrachloroethylene 1153.61
    eugenol 340.04
    triacetin 470.77
    span 80 452.15
    1,4-butanediol 342.23
    1,1-dichloroethane 1623.62
    2-methyl-1-pentanol 595.53
    methyl formate 613.81
    2-methyl-1-butanol 857.15
    n-decane 33.56
    butyronitrile 1183.29
    3,7-dimethyl-1-octanol 301.42
    1-chlorooctane 174.62
    1-chlorotetradecane 56.95
    n-nonane 35.85
    undecane 22.37
    tert-butylcyclohexane 62.09
    cyclooctane 50.4
    cyclopentanol 1353.63
    tetrahydropyran 2813.55
    tert-amyl methyl ether 542.53
    2,5,8-trioxanonane 747.28
    1-hexene 563.3
    2-isopropoxyethanol 583.87
    2,2,2-trifluoroethanol 284.61
    methyl butyrate 801.08

    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