3-(Methylthio)hexyl acetate

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  • Identifiers

    CAS number
    51755-85-2

    Molecular formula
    C9H18O2S

    SMILES
    CCCC(CCOC(=O)C)SC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Green 75.4%
    Sulfurous 74.38%
    Tropical 64.88%
    Vegetable 58.2%
    Fruity 57.24%
    Herbal 47.33%
    Spicy 46.99%
    Onion 43.08%
    Black currant 35.53%
    Meaty 35.34%

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  • Properties

    XLogP3-AA
    2.4

    Molecular weight
    190.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    237°C

    Flash point est.
    91.11 ˚C

    Solubility expt.

    • soluble in water and fat

  • Synonyms

    • 3-(Methylthio)hexyl acetate
    • 51755-85-2
    • 3-methylsulfanylhexyl acetate
    • 3-(Methylsulfanyl)hexyl acetate
    • 3-(Methylthio)-1-hexyl acetate
    • FEMA No. 3789
    • 1-Hexanol, 3-(methylthio)-, acetate
    • 0GEW9KKA0D
    • (S)-3-Methylthiohexyl acetate
    • 1-Hexanol, 3-(methylthio)-, 1-acetate
    • (+/-)-3-(METHYLTHIO)HEXYL ACETATE
    • 3-(METHYLTHIO) HEXYL ACETATE [FHFI]
    • 3-(METHYLTHIO)HEXYL ACETATE, (+/-)-
    • 3-Methylthiohexyl acetate
    • UNII-0GEW9KKA0D
    • 3-methylthiohexylacetat
    • starbld0009591
    • Fema3789
    • 3-methylsulanylhexyl acetate
    • 3-methylthio-1-hexyl acetate
    • SCHEMBL111396
    • DTXSID30866217
    • CHEBI:169213
    • 3-(Methylsulfanyl)hexyl acetate #
    • 3-(METHYLTHIO) HEXYL ACETATE
    • AKOS015897592
    • AS-59085
    • 3-(Methylthio)hexyl acetate, >=97%, FG
    • CS-0359622
    • NS00125982
    • G78114
    • Q27236755
    • 610-722-3

  • Applications

    3-(Methylthio)hexyl acetate (CAS 51755-85-2) is a naturally occurring sulfur-containing ester found in passion fruit, grapefruit, green apple and certain wines, beers and sakes, and is widely employed by the flavor and fragrance industry to recreate exotic tropical fruit, ripe buttery and mild onion-green notes; it is added at trace levels to soft drinks, chewing gum, juice concentrates, yogurts, fine fragrances and air-diffusion oils, while also serving as a reference compound in GC-MS analysis, enzymatic aroma-formation studies, sensory panels, calibration of organic-sulfur detectors and shelf-life investigations of aroma stability throughout a product’s life cycle.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2854.16
    methanol 2811.51
    isopropanol 2023.92
    water 0.67
    ethyl acetate 2646.61
    n-propanol 2072.06
    acetone 5971.94
    n-butanol 1684.2
    acetonitrile 2470.75
    DMF 5284.88
    toluene 1496.14
    isobutanol 1462.74
    1,4-dioxane 4693.87
    methyl acetate 2170.1
    THF 5799.79
    2-butanone 3265.37
    n-pentanol 1079.15
    sec-butanol 1572.4
    n-hexane 190.33
    ethylene glycol 404.76
    NMP 4595.59
    cyclohexane 476.38
    DMSO 6988.6
    n-butyl acetate 1438.48
    n-octanol 357.05
    chloroform 4977.5
    n-propyl acetate 1297.9
    acetic acid 2759.83
    dichloromethane 4017.35
    cyclohexanone 5252.16
    propylene glycol 689.63
    isopropyl acetate 1536.96
    DMAc 3395.61
    2-ethoxyethanol 1704.08
    isopentanol 1322.32
    n-heptane 74.96
    ethyl formate 1335.06
    1,2-dichloroethane 3306.01
    n-hexanol 928.29
    2-methoxyethanol 3125.52
    isobutyl acetate 737.78
    tetrachloromethane 778.69
    n-pentyl acetate 816.24
    transcutol 5691.62
    n-heptanol 313.48
    ethylbenzene 516.4
    MIBK 1280.14
    2-propoxyethanol 1635.54
    tert-butanol 2422.81
    MTBE 2254.82
    2-butoxyethanol 728.53
    propionic acid 1734.43
    o-xylene 713.65
    formic acid 854.89
    diethyl ether 2392.15
    m-xylene 850.36
    p-xylene 655.95
    chlorobenzene 1938.4
    dimethyl carbonate 576.98
    n-octane 25.31
    formamide 1467.92
    cyclopentanone 5136.14
    2-pentanone 2640.19
    anisole 1218.8
    cyclopentyl methyl ether 2820.55
    gamma-butyrolactone 4285.14
    1-methoxy-2-propanol 2157.39
    pyridine 3729.87
    3-pentanone 1762.12
    furfural 3519.96
    n-dodecane 19.33
    diethylene glycol 1167.07
    diisopropyl ether 513.54
    tert-amyl alcohol 1707.87
    acetylacetone 2719.72
    n-hexadecane 23.97
    acetophenone 1102.75
    methyl propionate 1731.65
    isopentyl acetate 1228.18
    trichloroethylene 6116.37
    n-nonanol 290.31
    cyclohexanol 2189.47
    benzyl alcohol 948.08
    2-ethylhexanol 510.66
    isooctanol 267.04
    dipropyl ether 610.22
    1,2-dichlorobenzene 1506.31
    ethyl lactate 408.9
    propylene carbonate 1937.17
    n-methylformamide 2201.42
    2-pentanol 1040.38
    n-pentane 155.04
    1-propoxy-2-propanol 1111.19
    1-methoxy-2-propyl acetate 1434.04
    2-(2-methoxypropoxy) propanol 825.26
    mesitylene 470.72
    ε-caprolactone 3572.98
    p-cymene 240.51
    epichlorohydrin 4591.07
    1,1,1-trichloroethane 3317.95
    2-aminoethanol 983.11
    morpholine-4-carbaldehyde 3952.15
    sulfolane 5580.14
    2,2,4-trimethylpentane 73.17
    2-methyltetrahydrofuran 4607.95
    n-hexyl acetate 1112.16
    isooctane 59.11
    2-(2-butoxyethoxy)ethanol 1193.12
    sec-butyl acetate 866.86
    tert-butyl acetate 1689.5
    decalin 161.12
    glycerin 882.37
    diglyme 2413.68
    acrylic acid 1366.49
    isopropyl myristate 334.84
    n-butyric acid 2579.45
    acetyl acetate 1383.74
    di(2-ethylhexyl) phthalate 338.04
    ethyl propionate 978.03
    nitromethane 4699.21
    1,2-diethoxyethane 1673.27
    benzonitrile 1492.28
    trioctyl phosphate 232.45
    1-bromopropane 1641.71
    gamma-valerolactone 6027.54
    n-decanol 198.72
    triethyl phosphate 354.0
    4-methyl-2-pentanol 512.09
    propionitrile 1596.5
    vinylene carbonate 1753.24
    1,1,2-trichlorotrifluoroethane 2831.69
    DMS 851.23
    cumene 281.05
    2-octanol 239.52
    2-hexanone 1483.42
    octyl acetate 429.28
    limonene 474.96
    1,2-dimethoxyethane 2946.86
    ethyl orthosilicate 354.54
    tributyl phosphate 352.3
    diacetone alcohol 1664.89
    N,N-dimethylaniline 678.81
    acrylonitrile 1899.95
    aniline 1782.16
    1,3-propanediol 1419.37
    bromobenzene 2056.78
    dibromomethane 2738.05
    1,1,2,2-tetrachloroethane 5033.63
    2-methyl-cyclohexyl acetate 685.53
    tetrabutyl urea 465.61
    diisobutyl methanol 283.79
    2-phenylethanol 806.18
    styrene 794.32
    dioctyl adipate 558.37
    dimethyl sulfate 1142.46
    ethyl butyrate 806.76
    methyl lactate 708.18
    butyl lactate 623.86
    diethyl carbonate 503.38
    propanediol butyl ether 884.11
    triethyl orthoformate 568.79
    p-tert-butyltoluene 247.54
    methyl 4-tert-butylbenzoate 705.48
    morpholine 5938.12
    tert-butylamine 1330.98
    n-dodecanol 144.16
    dimethoxymethane 2131.54
    ethylene carbonate 1607.52
    cyrene 875.63
    2-ethoxyethyl acetate 1301.64
    2-ethylhexyl acetate 922.27
    1,2,4-trichlorobenzene 1858.84
    4-methylpyridine 3820.5
    dibutyl ether 597.55
    2,6-dimethyl-4-heptanol 283.79
    DEF 2758.69
    dimethyl isosorbide 1476.31
    tetrachloroethylene 3017.53
    eugenol 657.89
    triacetin 986.01
    span 80 781.54
    1,4-butanediol 513.77
    1,1-dichloroethane 3529.7
    2-methyl-1-pentanol 930.41
    methyl formate 1437.58
    2-methyl-1-butanol 1268.95
    n-decane 37.59
    butyronitrile 1810.14
    3,7-dimethyl-1-octanol 404.17
    1-chlorooctane 260.55
    1-chlorotetradecane 85.02
    n-nonane 37.9
    undecane 25.54
    tert-butylcyclohexane 120.99
    cyclooctane 108.67
    cyclopentanol 2140.45
    tetrahydropyran 5356.04
    tert-amyl methyl ether 1381.24
    2,5,8-trioxanonane 1433.9
    1-hexene 775.68
    2-isopropoxyethanol 1063.52
    2,2,2-trifluoroethanol 770.89
    methyl butyrate 1465.2

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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