2-Mercapto-5-methyl-4-heptanone

Overview IFRA Request a quote

  • Identifiers

    CAS number
    1416051-88-1

    Molecular formula
    C8H16OS

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

  • Odor profile

    Fragrance
    Grapefruit 59.92%
    Tropical 50.49%
    Meaty 50.42%
    Fruity 50.07%
    Sulfurous 49.69%
    Black currant 44.0%
    Roasted 42.76%
    Citrus 38.41%
    Savory 33.79%
    Herbal 31.29%

     

    Flavor
    Sulfurous 38.46%
    Fruity 36.92%
    Sulfury 33.96%
    Tropical 33.24%
    Onion 30.66%
    Cheese 26.72%
    Roasted 23.71%
    Meaty 23.12%
    Ripe 22.87%
    Acrid 22.17%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.69 (neutral)

    Molecular weight
    160.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    210°C

    Flash point

    • 72.18 ˚C est.

  • Synonyms

    • ION6Z9RT3U
    • Fema No. 4779
    • 2-Mercapto-5-methyl-4-heptanone
    • 4-Heptanone, 2-mercapto-5-methyl-
    • UNII-ION6Z9RT3U
    • 2-Mercapto-5-methylheptan-4-one, (+/-)-
    • 5-Methyl-2-sulfanylheptan-4-one, (+/-)-
    • 1416051-88-1
    • SCHEMBL15789150
    • DCYFNDIOPUNALH-UHFFFAOYSA-N
    • 2-mercapto-5-methyl-heptan-4-one

  • Applications

    2-Mercapto-5-methyl-4-heptanone (CAS 1416051-88-1) is used primarily in fragrance and flavor-related applications, acting as an odorant component with sulfur-related notes and as a potential intermediate in the synthesis of sulfur-containing fragrance and flavor compounds; in cosmetics and personal care, it may be employed as a fragrance ingredient subject to formulation limits and local regulations; in industrial manufacturing, it serves as a reactive building block for sulfur-containing specialty chemicals; in polymer and plastics processing, it can act as a thiol-based reagent for thiol-ene chemistry or as a chain-transfer agent to influence polymer architecture; and in coatings or inks formulations, it may be used as a reactive component to tailor formulation properties and aroma, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 736.21
    methanol 789.4
    isopropanol 784.04
    water 6.96
    ethyl acetate 246.73
    n-propanol 612.19
    acetone 569.49
    n-butanol 556.02
    acetonitrile 472.34
    DMF 615.24
    toluene 213.47
    isobutanol 517.32
    1,4-dioxane 713.9
    methyl acetate 337.89
    THF 859.82
    2-butanone 470.85
    n-pentanol 429.38
    sec-butanol 640.47
    n-hexane 86.39
    ethylene glycol 177.26
    NMP 585.65
    cyclohexane 138.75
    DMSO 512.39
    n-butyl acetate 341.09
    n-octanol 348.11
    chloroform 1660.88
    n-propyl acetate 234.33
    acetic acid 598.06
    dichloromethane 998.84
    cyclohexanone 743.77
    propylene glycol 313.95
    isopropyl acetate 187.14
    DMAc 454.14
    2-ethoxyethanol 391.88
    isopentanol 467.29
    n-heptane 67.08
    ethyl formate 272.37
    1,2-dichloroethane 441.96
    n-hexanol 521.71
    2-methoxyethanol 588.19
    isobutyl acetate 195.19
    tetrachloromethane 260.94
    n-pentyl acetate 255.97
    transcutol 838.51
    n-heptanol 301.39
    ethylbenzene 172.08
    MIBK 220.75
    2-propoxyethanol 511.37
    tert-butanol 749.98
    MTBE 408.75
    2-butoxyethanol 376.49
    propionic acid 461.67
    o-xylene 185.86
    formic acid 166.4
    diethyl ether 275.2
    m-xylene 168.27
    p-xylene 271.25
    chlorobenzene 348.68
    dimethyl carbonate 87.47
    n-octane 38.4
    formamide 180.2
    cyclopentanone 700.24
    2-pentanone 315.66
    anisole 289.24
    cyclopentyl methyl ether 340.51
    gamma-butyrolactone 675.72
    1-methoxy-2-propanol 437.7
    pyridine 586.7
    3-pentanone 224.78
    furfural 668.0
    n-dodecane 35.53
    diethylene glycol 407.35
    diisopropyl ether 109.22
    tert-amyl alcohol 560.55
    acetylacetone 323.77
    n-hexadecane 39.17
    acetophenone 287.68
    methyl propionate 195.86
    isopentyl acetate 345.1
    trichloroethylene 1027.8
    n-nonanol 274.22
    cyclohexanol 559.68
    benzyl alcohol 311.0
    2-ethylhexanol 305.17
    isooctanol 241.54
    dipropyl ether 190.65
    1,2-dichlorobenzene 317.29
    ethyl lactate 160.69
    propylene carbonate 425.42
    n-methylformamide 304.25
    2-pentanol 377.85
    n-pentane 81.42
    1-propoxy-2-propanol 398.18
    1-methoxy-2-propyl acetate 264.06
    2-(2-methoxypropoxy) propanol 312.57
    mesitylene 119.54
    ε-caprolactone 552.53
    p-cymene 144.63
    epichlorohydrin 626.85
    1,1,1-trichloroethane 629.22
    2-aminoethanol 365.07
    morpholine-4-carbaldehyde 575.66
    sulfolane 692.31
    2,2,4-trimethylpentane 52.12
    2-methyltetrahydrofuran 677.76
    n-hexyl acetate 401.91
    isooctane 41.37
    2-(2-butoxyethoxy)ethanol 409.76
    sec-butyl acetate 172.98
    tert-butyl acetate 234.95
    decalin 67.8
    glycerin 337.46
    diglyme 612.07
    acrylic acid 393.59
    isopropyl myristate 165.89
    n-butyric acid 516.78
    acetyl acetate 190.13
    di(2-ethylhexyl) phthalate 167.25
    ethyl propionate 165.69
    nitromethane 583.26
    1,2-diethoxyethane 288.52
    benzonitrile 444.88
    trioctyl phosphate 134.4
    1-bromopropane 369.05
    gamma-valerolactone 797.19
    n-decanol 197.7
    triethyl phosphate 130.22
    4-methyl-2-pentanol 216.26
    propionitrile 377.65
    vinylene carbonate 389.26
    1,1,2-trichlorotrifluoroethane 523.89
    DMS 207.92
    cumene 138.85
    2-octanol 258.76
    2-hexanone 338.49
    octyl acetate 205.35
    limonene 208.86
    1,2-dimethoxyethane 567.19
    ethyl orthosilicate 131.07
    tributyl phosphate 149.07
    diacetone alcohol 326.87
    N,N-dimethylaniline 208.68
    acrylonitrile 426.19
    aniline 294.07
    1,3-propanediol 464.19
    bromobenzene 345.12
    dibromomethane 746.96
    1,1,2,2-tetrachloroethane 872.71
    2-methyl-cyclohexyl acetate 240.83
    tetrabutyl urea 181.86
    diisobutyl methanol 175.08
    2-phenylethanol 317.24
    styrene 207.03
    dioctyl adipate 215.72
    dimethyl sulfate 158.03
    ethyl butyrate 214.96
    methyl lactate 163.0
    butyl lactate 235.9
    diethyl carbonate 166.36
    propanediol butyl ether 427.64
    triethyl orthoformate 175.94
    p-tert-butyltoluene 139.63
    methyl 4-tert-butylbenzoate 276.18
    morpholine 741.84
    tert-butylamine 499.41
    n-dodecanol 153.97
    dimethoxymethane 250.41
    ethylene carbonate 305.66
    cyrene 293.22
    2-ethoxyethyl acetate 264.91
    2-ethylhexyl acetate 260.04
    1,2,4-trichlorobenzene 420.19
    4-methylpyridine 581.85
    dibutyl ether 246.88
    2,6-dimethyl-4-heptanol 175.08
    DEF 279.34
    dimethyl isosorbide 416.39
    tetrachloroethylene 538.04
    eugenol 286.99
    triacetin 312.24
    span 80 339.47
    1,4-butanediol 246.55
    1,1-dichloroethane 662.81
    2-methyl-1-pentanol 387.14
    methyl formate 245.37
    2-methyl-1-butanol 460.92
    n-decane 60.44
    butyronitrile 439.07
    3,7-dimethyl-1-octanol 291.32
    1-chlorooctane 203.61
    1-chlorotetradecane 84.2
    n-nonane 61.3
    undecane 45.01
    tert-butylcyclohexane 71.98
    cyclooctane 41.75
    cyclopentanol 606.04
    tetrahydropyran 700.1
    tert-amyl methyl ether 269.49
    2,5,8-trioxanonane 449.68
    1-hexene 266.6
    2-isopropoxyethanol 310.15
    2,2,2-trifluoroethanol 194.47
    methyl butyrate 260.0

    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