3-Sulfanylhexyl acetate

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  • Identifiers

    CAS number
    136954-20-6

    Molecular formula
    C8H16O2S

    SMILES
    CCCC(CCOC(=O)C)S

  • Odor profile

    Fragrance
    Fruity 92.15%
    Sulfurous 73.44%
    Tropical 71.59%
    Black currant 52.13%
    Grapefruit 51.72%
    Floral 38.79%
    Herbal 36.56%
    Grape 35.97%
    Onion 35.55%
    Green 35.41%

     

    Flavor
    Fruity 76.82%
    Tropical 62.21%
    Floral 51.94%
    Sulfurous 36.93%
    Sulfury 36.08%
    Pineapple 32.72%
    Ripe 32.19%
    Spicy 30.62%
    Green 30.32%
    Box tree 27.43%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.15 (neutral)

    Molecular weight
    176.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 186.00 °C. @ 760.00 mm Hg

    Flash point

    • 76.45 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in ethanol and heptane

  • Synonyms

    • 3-Mercaptohexyl acetate
    • 136954-20-6
    • 3-Sulfanylhexyl acetate
    • 1-Hexanol, 3-mercapto-, 1-acetate
    • 3-mercapto-1-hexanol acetate
    • 3-thiohexyl acetate
    • 2N346IQC0M
    • DTXSID50869866
    • FEMA NO. 3851, PURE-
    • (+/-)-3-SULFANYLHEXYL ACETATE
    • 3-SULFANYLHEXYL ACETATE, (+/-)-
    • Hexane-3-thiol acetate
    • UNII-2N346IQC0M
    • Acetic Acid 3-Mercaptohexyl Ester
    • MFCD00792516
    • 3-Thiohex-1-yl acetate
    • 3-Sulfanylhexyl acetate #
    • 3-MERCAPTOHEXYLACETATE
    • (S)-3-Mercaptohexyl acetate
    • SCHEMBL112254
    • CHEBI:77818
    • 3-Mercapto-1-hexanol 1-Acetate
    • DTXCID40817770
    • LMFA05000540
    • AKOS006345214
    • 3-Mercaptohexyl acetate, >=98%, FG
    • FM35719
    • AS-61325
    • DB-042369
    • M2497
    • NS00122668
    • D91605
    • Q27147423
    • 439-850-6

  • Applications

    3-Mercaptohexyl acetate (CAS 136954-20-6) is a sulfur-containing ester with a powerful tropical-fruit aroma (passion fruit, grapefruit, Sauvignon Blanc grapes) widely applied as a high-grade flavour additive in wines, craft beers, soft drinks, confectionery, personal-care items and perfumes; it also serves as an analytical GC-MS standard for fermentation monitoring, biochemical studies of thiol biosynthesis, sensory-panel calibration, raw-material quality control and as a precursor for synthesising novel flavour derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1613.32
    methanol 1878.47
    isopropanol 1073.16
    water 2.64
    ethyl acetate 602.69
    n-propanol 848.66
    acetone 1853.28
    n-butanol 707.91
    acetonitrile 656.47
    DMF 1793.44
    toluene 194.48
    isobutanol 543.5
    1,4-dioxane 1513.98
    methyl acetate 577.85
    THF 2108.85
    2-butanone 781.81
    n-pentanol 452.92
    sec-butanol 624.2
    n-hexane 36.4
    ethylene glycol 319.93
    NMP 1336.46
    cyclohexane 60.04
    DMSO 2205.35
    n-butyl acetate 387.28
    n-octanol 166.41
    chloroform 1195.23
    n-propyl acetate 322.81
    acetic acid 1557.6
    dichloromethane 941.31
    cyclohexanone 1131.79
    propylene glycol 456.72
    isopropyl acetate 355.2
    DMAc 1114.31
    2-ethoxyethanol 723.19
    isopentanol 521.05
    n-heptane 16.71
    ethyl formate 361.95
    1,2-dichloroethane 628.31
    n-hexanol 394.48
    2-methoxyethanol 1477.67
    isobutyl acetate 221.62
    tetrachloromethane 135.65
    n-pentyl acetate 226.09
    transcutol 2366.1
    n-heptanol 131.74
    ethylbenzene 98.93
    MIBK 327.1
    2-propoxyethanol 713.51
    tert-butanol 1073.65
    MTBE 568.7
    2-butoxyethanol 305.84
    propionic acid 639.93
    o-xylene 140.56
    formic acid 522.52
    diethyl ether 556.59
    m-xylene 161.03
    p-xylene 144.31
    chlorobenzene 330.43
    dimethyl carbonate 148.8
    n-octane 7.31
    formamide 606.53
    cyclopentanone 1238.71
    2-pentanone 633.58
    anisole 309.73
    cyclopentyl methyl ether 623.5
    gamma-butyrolactone 1230.58
    1-methoxy-2-propanol 920.49
    pyridine 769.48
    3-pentanone 355.29
    furfural 1029.27
    n-dodecane 8.45
    diethylene glycol 664.5
    diisopropyl ether 118.62
    tert-amyl alcohol 650.23
    acetylacetone 747.71
    n-hexadecane 9.76
    acetophenone 306.0
    methyl propionate 390.06
    isopentyl acetate 345.25
    trichloroethylene 1266.04
    n-nonanol 140.21
    cyclohexanol 638.7
    benzyl alcohol 299.18
    2-ethylhexanol 178.09
    isooctanol 104.5
    dipropyl ether 159.09
    1,2-dichlorobenzene 279.78
    ethyl lactate 163.22
    propylene carbonate 559.11
    n-methylformamide 709.13
    2-pentanol 377.88
    n-pentane 29.73
    1-propoxy-2-propanol 437.61
    1-methoxy-2-propyl acetate 416.23
    2-(2-methoxypropoxy) propanol 398.49
    mesitylene 94.75
    ε-caprolactone 819.24
    p-cymene 69.01
    epichlorohydrin 1191.09
    1,1,1-trichloroethane 634.27
    2-aminoethanol 614.66
    morpholine-4-carbaldehyde 1267.59
    sulfolane 1375.66
    2,2,4-trimethylpentane 19.27
    2-methyltetrahydrofuran 1265.33
    n-hexyl acetate 357.09
    isooctane 15.65
    2-(2-butoxyethoxy)ethanol 558.45
    sec-butyl acetate 223.92
    tert-butyl acetate 443.43
    decalin 30.61
    glycerin 558.98
    diglyme 937.83
    acrylic acid 553.33
    isopropyl myristate 118.18
    n-butyric acid 780.78
    acetyl acetate 407.0
    di(2-ethylhexyl) phthalate 143.65
    ethyl propionate 228.64
    nitromethane 1721.02
    1,2-diethoxyethane 509.83
    benzonitrile 377.85
    trioctyl phosphate 95.07
    1-bromopropane 328.92
    gamma-valerolactone 1513.81
    n-decanol 99.72
    triethyl phosphate 114.41
    4-methyl-2-pentanol 189.4
    propionitrile 384.97
    vinylene carbonate 492.6
    1,1,2-trichlorotrifluoroethane 869.3
    DMS 288.85
    cumene 71.63
    2-octanol 98.83
    2-hexanone 399.41
    octyl acetate 156.32
    limonene 117.1
    1,2-dimethoxyethane 1090.53
    ethyl orthosilicate 111.69
    tributyl phosphate 130.99
    diacetone alcohol 570.36
    N,N-dimethylaniline 189.45
    acrylonitrile 465.85
    aniline 364.64
    1,3-propanediol 808.24
    bromobenzene 317.95
    dibromomethane 626.11
    1,1,2,2-tetrachloroethane 1018.89
    2-methyl-cyclohexyl acetate 212.09
    tetrabutyl urea 169.53
    diisobutyl methanol 102.91
    2-phenylethanol 275.3
    styrene 137.64
    dioctyl adipate 205.78
    dimethyl sulfate 289.08
    ethyl butyrate 207.46
    methyl lactate 262.91
    butyl lactate 225.4
    diethyl carbonate 142.38
    propanediol butyl ether 450.79
    triethyl orthoformate 160.74
    p-tert-butyltoluene 71.38
    methyl 4-tert-butylbenzoate 240.31
    morpholine 1838.64
    tert-butylamine 524.77
    n-dodecanol 74.68
    dimethoxymethane 660.22
    ethylene carbonate 406.09
    cyrene 368.49
    2-ethoxyethyl acetate 394.84
    2-ethylhexyl acetate 249.08
    1,2,4-trichlorobenzene 395.38
    4-methylpyridine 765.15
    dibutyl ether 180.02
    2,6-dimethyl-4-heptanol 102.91
    DEF 580.39
    dimethyl isosorbide 570.9
    tetrachloroethylene 600.31
    eugenol 262.19
    triacetin 385.52
    span 80 351.83
    1,4-butanediol 303.31
    1,1-dichloroethane 731.99
    2-methyl-1-pentanol 355.58
    methyl formate 480.96
    2-methyl-1-butanol 446.97
    n-decane 13.99
    butyronitrile 488.18
    3,7-dimethyl-1-octanol 169.57
    1-chlorooctane 81.85
    1-chlorotetradecane 32.92
    n-nonane 12.77
    undecane 10.36
    tert-butylcyclohexane 29.39
    cyclooctane 14.52
    cyclopentanol 735.71
    tetrahydropyran 1276.93
    tert-amyl methyl ether 344.69
    2,5,8-trioxanonane 654.93
    1-hexene 170.99
    2-isopropoxyethanol 441.25
    2,2,2-trifluoroethanol 343.9
    methyl butyrate 347.55

    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