3-Mercaptodecanal

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  • Identifiers

    CAS number
    1354222-27-7

    Molecular formula
    C10H20OS

    SMILES
    CCCCCCCC(CC=O)S

    Safety labels

  • Odor profile

    Fragrance
    Fruity 70.54%
    Citrus 68.92%
    Fatty 61.72%
    Green 56.2%
    Grapefruit 51.57%
    Meaty 45.57%
    Tropical 44.19%
    Sulfurous 39.89%
    Savory 35.88%
    Roasted 32.83%

     

    Flavor
    Green 40.75%
    Fatty 35.75%
    Sulfurous 30.03%
    Waxy 27.65%
    Sulfury 26.81%
    Metallic 26.16%
    Mushroom 23.34%
    Skunky 23.1%
    Fat 22.48%
    Glue 22.07%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.02 (neutral)

    Molecular weight
    188.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    256°C

    Flash point

    • 98.81 ˚C est.

  • Synonyms

    • 3-Mercaptodecanal
    • 1354222-27-7
    • 3-Sulfanyldecanal
    • Decanal, 3-mercapto-
    • JTA896NWG8
    • DTXSID301019823
    • NS00121050
    • 1354222-27-7

  • Applications

    3-Mercaptodecanal (CAS 1354222-27-7) is a versatile building block for organic synthesis, particularly for incorporating thiol and aldehyde functionality; in perfumery and fragrance, it can be used as an ingredient or fragrance intermediate; in polymers and coatings, it can participate in thiol-ene systems to form polymer networks and sulfur-containing linkages; in medicinal chemistry and pharmaceutical synthesis, it is viewed as a building block for sulfur-containing compounds; and it may be evaluated for materials science and related technology applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2339.14
    methanol 1946.77
    isopropanol 2089.95
    water 0.05
    ethyl acetate 1778.71
    n-propanol 1663.37
    acetone 4658.08
    n-butanol 1523.3
    acetonitrile 1271.52
    DMF 1917.78
    toluene 530.7
    isobutanol 1173.21
    1,4-dioxane 2115.47
    methyl acetate 1264.11
    THF 4486.16
    2-butanone 2598.18
    n-pentanol 1016.96
    sec-butanol 1328.54
    n-hexane 229.38
    ethylene glycol 161.16
    NMP 1211.8
    cyclohexane 344.02
    DMSO 3202.96
    n-butyl acetate 1465.2
    n-octanol 285.23
    chloroform 2214.97
    n-propyl acetate 1213.79
    acetic acid 1054.29
    dichloromethane 2092.5
    cyclohexanone 3098.1
    propylene glycol 361.04
    isopropyl acetate 1037.62
    DMAc 929.41
    2-ethoxyethanol 1045.64
    isopentanol 1199.06
    n-heptane 112.61
    ethyl formate 705.82
    1,2-dichloroethane 1910.5
    n-hexanol 1047.84
    2-methoxyethanol 1861.95
    isobutyl acetate 688.75
    tetrachloromethane 389.29
    n-pentyl acetate 637.77
    transcutol 3459.31
    n-heptanol 310.13
    ethylbenzene 259.31
    MIBK 993.45
    2-propoxyethanol 1341.05
    tert-butanol 2055.54
    MTBE 1710.7
    2-butoxyethanol 601.89
    propionic acid 823.04
    o-xylene 276.62
    formic acid 177.68
    diethyl ether 2274.38
    m-xylene 355.62
    p-xylene 333.76
    chlorobenzene 735.48
    dimethyl carbonate 201.66
    n-octane 36.76
    formamide 313.88
    cyclopentanone 2864.78
    2-pentanone 2333.09
    anisole 546.97
    cyclopentyl methyl ether 1667.24
    gamma-butyrolactone 2085.82
    1-methoxy-2-propanol 1514.83
    pyridine 1788.46
    3-pentanone 1123.39
    furfural 1394.21
    n-dodecane 21.43
    diethylene glycol 753.85
    diisopropyl ether 444.72
    tert-amyl alcohol 1159.17
    acetylacetone 1623.46
    n-hexadecane 26.31
    acetophenone 516.31
    methyl propionate 923.0
    isopentyl acetate 1078.0
    trichloroethylene 2754.82
    n-nonanol 239.5
    cyclohexanol 1296.89
    benzyl alcohol 477.34
    2-ethylhexanol 526.41
    isooctanol 256.31
    dipropyl ether 831.46
    1,2-dichlorobenzene 566.11
    ethyl lactate 300.66
    propylene carbonate 959.4
    n-methylformamide 805.7
    2-pentanol 1047.27
    n-pentane 156.89
    1-propoxy-2-propanol 1128.19
    1-methoxy-2-propyl acetate 1005.07
    2-(2-methoxypropoxy) propanol 504.66
    mesitylene 221.93
    ε-caprolactone 1673.29
    p-cymene 168.05
    epichlorohydrin 2319.04
    1,1,1-trichloroethane 1721.92
    2-aminoethanol 477.03
    morpholine-4-carbaldehyde 1294.27
    sulfolane 2242.11
    2,2,4-trimethylpentane 55.25
    2-methyltetrahydrofuran 2864.8
    n-hexyl acetate 697.88
    isooctane 55.55
    2-(2-butoxyethoxy)ethanol 753.3
    sec-butyl acetate 703.23
    tert-butyl acetate 1086.38
    decalin 95.35
    glycerin 376.29
    diglyme 1548.93
    acrylic acid 535.32
    isopropyl myristate 248.73
    n-butyric acid 1586.55
    acetyl acetate 692.1
    di(2-ethylhexyl) phthalate 196.55
    ethyl propionate 720.78
    nitromethane 1694.84
    1,2-diethoxyethane 1332.52
    benzonitrile 689.82
    trioctyl phosphate 155.97
    1-bromopropane 1344.18
    gamma-valerolactone 2626.76
    n-decanol 169.11
    triethyl phosphate 227.51
    4-methyl-2-pentanol 461.47
    propionitrile 1000.85
    vinylene carbonate 717.08
    1,1,2-trichlorotrifluoroethane 1247.68
    DMS 447.14
    cumene 159.94
    2-octanol 222.57
    2-hexanone 1471.62
    octyl acetate 289.39
    limonene 325.56
    1,2-dimethoxyethane 1895.99
    ethyl orthosilicate 236.32
    tributyl phosphate 215.25
    diacetone alcohol 1023.13
    N,N-dimethylaniline 292.19
    acrylonitrile 945.71
    aniline 645.31
    1,3-propanediol 877.74
    bromobenzene 774.28
    dibromomethane 1620.61
    1,1,2,2-tetrachloroethane 2095.44
    2-methyl-cyclohexyl acetate 481.09
    tetrabutyl urea 267.01
    diisobutyl methanol 305.86
    2-phenylethanol 518.43
    styrene 372.69
    dioctyl adipate 354.07
    dimethyl sulfate 349.97
    ethyl butyrate 720.88
    methyl lactate 314.59
    butyl lactate 445.41
    diethyl carbonate 368.64
    propanediol butyl ether 562.96
    triethyl orthoformate 447.4
    p-tert-butyltoluene 174.71
    methyl 4-tert-butylbenzoate 374.83
    morpholine 2955.14
    tert-butylamine 1123.92
    n-dodecanol 125.8
    dimethoxymethane 1159.85
    ethylene carbonate 666.45
    cyrene 427.05
    2-ethoxyethyl acetate 822.64
    2-ethylhexyl acetate 770.12
    1,2,4-trichlorobenzene 675.53
    4-methylpyridine 1521.56
    dibutyl ether 608.32
    2,6-dimethyl-4-heptanol 305.86
    DEF 1278.8
    dimethyl isosorbide 823.41
    tetrachloroethylene 1373.46
    eugenol 372.74
    triacetin 573.83
    span 80 487.35
    1,4-butanediol 307.87
    1,1-dichloroethane 2202.94
    2-methyl-1-pentanol 702.93
    methyl formate 486.52
    2-methyl-1-butanol 951.81
    n-decane 46.57
    butyronitrile 1392.56
    3,7-dimethyl-1-octanol 338.26
    1-chlorooctane 230.21
    1-chlorotetradecane 74.7
    n-nonane 50.56
    undecane 29.84
    tert-butylcyclohexane 87.07
    cyclooctane 75.14
    cyclopentanol 1316.71
    tetrahydropyran 3629.88
    tert-amyl methyl ether 848.44
    2,5,8-trioxanonane 852.92
    1-hexene 928.75
    2-isopropoxyethanol 761.25
    2,2,2-trifluoroethanol 219.85
    methyl butyrate 1089.89

    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