3-Mercaptoheptan-4-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    63458-78-6

    Molecular formula
    C7H14OS

    SMILES
    CCCC(=O)C(CC)S

  • Odor profile

    Fragrance
    Green 79.27%
    Grapefruit 62.82%
    Herbal 55.84%
    Fruity 53.07%
    Black currant 42.62%
    Sulfurous 39.47%
    Tropical 38.67%
    Vegetable 38.29%
    Meaty 37.45%
    Citrus 36.17%

     

    Flavor
    Sulfurous 38.78%
    Onion 35.03%
    Sulfury 34.91%
    Roasted 32.83%
    Cooked 29.78%
    Fishy 23.89%
    Burnt 23.81%
    Meaty 23.34%
    Cheese 23.07%
    Cabbage 22.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.04 (neutral)

    Molecular weight
    146.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    193°C

    Flash point

    • 66.1 ˚C est.

  • Synonyms

    • 3-Mercaptoheptan-4-one
    • 63458-78-6
    • EINECS 264-210-6
    • 3-sulfanylheptan-4-one
    • SCHEMBL11656720
    • DTXSID90979690
    • FUMNWNPDMTVHCC-UHFFFAOYSA-N
    • DB-294389
    • NS00054778

  • Applications

    3-Mercaptoheptan-4-one (CAS 63458-78-6) can serve as a sulfur-containing intermediate with several practical applications: as an odorant in fragrance formulations, contributing distinctive notes; frequently evaluated as a fragrance ingredient in cosmetics and personal care; used as an intermediate in organic synthesis to prepare sulfur-containing specialty chemicals in industrial manufacturing; and employed as a reactive thiol component in polymer formulations, notably as a curing agent for epoxy resins in coatings and as a crosslinker in thiol-ene networks for coatings, inks, and adhesives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1017.4
    methanol 1344.53
    isopropanol 966.94
    water 5.76
    ethyl acetate 455.33
    n-propanol 837.04
    acetone 1153.34
    n-butanol 728.76
    acetonitrile 1062.95
    DMF 1350.1
    toluene 333.65
    isobutanol 635.33
    1,4-dioxane 1163.59
    methyl acetate 646.89
    THF 1321.8
    2-butanone 832.16
    n-pentanol 579.49
    sec-butanol 821.2
    n-hexane 140.07
    ethylene glycol 242.66
    NMP 1251.36
    cyclohexane 232.08
    DMSO 1202.53
    n-butyl acetate 594.87
    n-octanol 454.49
    chloroform 2551.36
    n-propyl acetate 470.9
    acetic acid 957.64
    dichloromethane 2013.3
    cyclohexanone 1373.77
    propylene glycol 312.11
    isopropyl acetate 307.97
    DMAc 863.84
    2-ethoxyethanol 584.97
    isopentanol 578.43
    n-heptane 106.1
    ethyl formate 532.83
    1,2-dichloroethane 998.54
    n-hexanol 610.53
    2-methoxyethanol 895.67
    isobutyl acetate 326.46
    tetrachloromethane 450.4
    n-pentyl acetate 467.0
    transcutol 1403.37
    n-heptanol 358.63
    ethylbenzene 256.53
    MIBK 348.43
    2-propoxyethanol 692.94
    tert-butanol 897.4
    MTBE 556.17
    2-butoxyethanol 492.13
    propionic acid 733.73
    o-xylene 260.4
    formic acid 265.6
    diethyl ether 479.72
    m-xylene 243.16
    p-xylene 385.04
    chlorobenzene 699.04
    dimethyl carbonate 162.77
    n-octane 59.19
    formamide 383.56
    cyclopentanone 1410.11
    2-pentanone 566.83
    anisole 444.9
    cyclopentyl methyl ether 524.85
    gamma-butyrolactone 1385.1
    1-methoxy-2-propanol 627.1
    pyridine 1141.84
    3-pentanone 409.09
    furfural 1203.33
    n-dodecane 53.35
    diethylene glycol 529.41
    diisopropyl ether 161.14
    tert-amyl alcohol 702.88
    acetylacetone 565.61
    n-hexadecane 59.91
    acetophenone 494.15
    methyl propionate 362.75
    isopentyl acetate 532.14
    trichloroethylene 2051.22
    n-nonanol 354.84
    cyclohexanol 760.92
    benzyl alcohol 456.22
    2-ethylhexanol 380.38
    isooctanol 292.83
    dipropyl ether 308.36
    1,2-dichlorobenzene 613.16
    ethyl lactate 239.88
    propylene carbonate 718.11
    n-methylformamide 705.97
    2-pentanol 475.14
    n-pentane 120.54
    1-propoxy-2-propanol 544.73
    1-methoxy-2-propyl acetate 395.85
    2-(2-methoxypropoxy) propanol 400.47
    mesitylene 176.97
    ε-caprolactone 981.54
    p-cymene 208.6
    epichlorohydrin 1161.85
    1,1,1-trichloroethane 1164.22
    2-aminoethanol 432.82
    morpholine-4-carbaldehyde 1079.74
    sulfolane 1421.71
    2,2,4-trimethylpentane 65.54
    2-methyltetrahydrofuran 1038.03
    n-hexyl acetate 686.12
    isooctane 53.72
    2-(2-butoxyethoxy)ethanol 534.87
    sec-butyl acetate 296.22
    tert-butyl acetate 355.19
    decalin 102.56
    glycerin 373.82
    diglyme 971.95
    acrylic acid 674.26
    isopropyl myristate 247.36
    n-butyric acid 797.9
    acetyl acetate 325.37
    di(2-ethylhexyl) phthalate 212.73
    ethyl propionate 318.26
    nitromethane 1300.03
    1,2-diethoxyethane 540.86
    benzonitrile 809.54
    trioctyl phosphate 182.54
    1-bromopropane 675.6
    gamma-valerolactone 1420.21
    n-decanol 249.25
    triethyl phosphate 197.14
    4-methyl-2-pentanol 261.82
    propionitrile 749.02
    vinylene carbonate 713.23
    1,1,2-trichlorotrifluoroethane 837.97
    DMS 359.55
    cumene 197.51
    2-octanol 316.68
    2-hexanone 582.59
    octyl acetate 310.67
    limonene 312.86
    1,2-dimethoxyethane 1002.2
    ethyl orthosilicate 189.47
    tributyl phosphate 212.67
    diacetone alcohol 422.55
    N,N-dimethylaniline 316.75
    acrylonitrile 932.24
    aniline 446.97
    1,3-propanediol 600.63
    bromobenzene 719.6
    dibromomethane 1383.03
    1,1,2,2-tetrachloroethane 1522.56
    2-methyl-cyclohexyl acetate 348.46
    tetrabutyl urea 288.28
    diisobutyl methanol 229.3
    2-phenylethanol 429.64
    styrene 345.15
    dioctyl adipate 314.63
    dimethyl sulfate 299.4
    ethyl butyrate 391.51
    methyl lactate 238.35
    butyl lactate 345.55
    diethyl carbonate 271.3
    propanediol butyl ether 543.69
    triethyl orthoformate 272.62
    p-tert-butyltoluene 192.4
    methyl 4-tert-butylbenzoate 387.14
    morpholine 1177.96
    tert-butylamine 619.99
    n-dodecanol 187.64
    dimethoxymethane 473.83
    ethylene carbonate 559.43
    cyrene 386.52
    2-ethoxyethyl acetate 458.02
    2-ethylhexyl acetate 402.7
    1,2,4-trichlorobenzene 740.49
    4-methylpyridine 1082.41
    dibutyl ether 413.51
    2,6-dimethyl-4-heptanol 229.3
    DEF 615.71
    dimethyl isosorbide 568.99
    tetrachloroethylene 1037.35
    eugenol 408.77
    triacetin 475.96
    span 80 414.97
    1,4-butanediol 329.31
    1,1-dichloroethane 1251.36
    2-methyl-1-pentanol 489.29
    methyl formate 558.01
    2-methyl-1-butanol 574.27
    n-decane 89.49
    butyronitrile 786.8
    3,7-dimethyl-1-octanol 355.41
    1-chlorooctane 317.07
    1-chlorotetradecane 123.91
    n-nonane 92.97
    undecane 66.96
    tert-butylcyclohexane 96.31
    cyclooctane 63.62
    cyclopentanol 838.19
    tetrahydropyran 1079.94
    tert-amyl methyl ether 377.36
    2,5,8-trioxanonane 636.12
    1-hexene 407.41
    2-isopropoxyethanol 431.6
    2,2,2-trifluoroethanol 282.34
    methyl butyrate 546.68

    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