3-(Methylthio)propyl hexanoate

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  • Identifiers

    CAS number
    906079-63-8

    Molecular formula
    C10H20O2S

    SMILES
    CCCCCC(=O)OCCCSC

  • Odor profile

    Fragrance
    Fruity 88.26%
    Sulfurous 75.5%
    Tropical 73.6%
    Pineapple 54.94%
    Cheesy 53.04%
    Green 43.39%
    Vegetable 41.21%
    Savory 35.92%
    Onion 35.69%
    Sweet 34.21%

     

    Flavor
    Fruity 67.25%
    Pineapple 54.1%
    Tropical 46.89%
    Green 41.27%
    Sulfury 40.65%
    Vegetable 37.56%
    Sweet 36.44%
    Cheese 35.65%
    Ripe 31.97%
    Fatty 30.92%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.02 (neutral)

    Molecular weight
    204.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    267°C

    Flash point

    • 111.17 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 3-Methylsulfanylpropyl hexanoate
    • 3-(METHYLTHIO)PROPYL HEXANOATE
    • 906079-63-8
    • Methionyl hexanoate
    • UNII-WTB5202V59
    • FEMA No. 4436
    • Hexanoic acid, 3-(methylthio)propyl ester
    • WTB5202V59
    • DTXSID70238217
    • 3-Methylsulfanylpropylhexanoate
    • DTXCID90160708
    • 3-(methyl thio) propyl hexanoate
    • AKOS025396818
    • NS00123938
    • Q27292821
    • 639-209-2

  • Applications

    3-(Methylthio)propyl hexanoate (CAS 906079-63-8) is primarily used as a fragrance ingredient and odorant in perfumery, where the sulfur-containing ester contributes distinctive note character and may act as a fixative to extend scent duration. It can also be used in cosmetics and personal care as a fragrance component. In household products such as air fresheners and cleaning formulations, it serves as an odorant or fragrance additive. The compound may be evaluated for flavor applications in food and beverage formulations. It can function as an intermediate in fragrance chemistry for the synthesis of sulfur-containing aroma compounds. In industrial manufacturing, it may be employed to impart specific fragrance notes in a range of formulated products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6125.23
    methanol 6865.75
    isopropanol 3768.8
    water 0.47
    ethyl acetate 4619.83
    n-propanol 3585.52
    acetone 10626.64
    n-butanol 3223.31
    acetonitrile 4807.84
    DMF 7181.47
    toluene 2244.37
    isobutanol 2504.76
    1,4-dioxane 6466.09
    methyl acetate 3399.48
    THF 7130.96
    2-butanone 5118.16
    n-pentanol 2151.95
    sec-butanol 2781.45
    n-hexane 433.94
    ethylene glycol 545.95
    NMP 4748.67
    cyclohexane 1240.3
    DMSO 10151.69
    n-butyl acetate 3292.64
    n-octanol 713.09
    chloroform 8837.2
    n-propyl acetate 2922.62
    acetic acid 5297.25
    dichloromethane 8201.21
    cyclohexanone 8771.81
    propylene glycol 801.95
    isopropyl acetate 2612.11
    DMAc 3774.75
    2-ethoxyethanol 2656.32
    isopentanol 2611.25
    n-heptane 193.03
    ethyl formate 2601.99
    1,2-dichloroethane 6455.97
    n-hexanol 1778.76
    2-methoxyethanol 4654.43
    isobutyl acetate 1496.74
    tetrachloromethane 1187.75
    n-pentyl acetate 1771.27
    transcutol 8766.69
    n-heptanol 668.59
    ethylbenzene 915.03
    MIBK 2118.78
    2-propoxyethanol 2643.88
    tert-butanol 3576.36
    MTBE 3135.29
    2-butoxyethanol 1352.06
    propionic acid 2705.25
    o-xylene 1062.65
    formic acid 1287.17
    diethyl ether 4347.84
    m-xylene 1182.54
    p-xylene 1270.98
    chlorobenzene 3115.74
    dimethyl carbonate 738.85
    n-octane 77.74
    formamide 2197.18
    cyclopentanone 6640.24
    2-pentanone 4499.55
    anisole 1794.15
    cyclopentyl methyl ether 3539.37
    gamma-butyrolactone 5723.03
    1-methoxy-2-propanol 2933.78
    pyridine 7059.5
    3-pentanone 2514.38
    furfural 4805.29
    n-dodecane 52.15
    diethylene glycol 1696.79
    diisopropyl ether 854.07
    tert-amyl alcohol 2534.13
    acetylacetone 4366.04
    n-hexadecane 63.52
    acetophenone 1776.81
    methyl propionate 2430.57
    isopentyl acetate 2429.39
    trichloroethylene 10905.43
    n-nonanol 587.54
    cyclohexanol 3759.63
    benzyl alcohol 1606.31
    2-ethylhexanol 1034.37
    isooctanol 545.76
    dipropyl ether 1284.64
    1,2-dichlorobenzene 2458.43
    ethyl lactate 709.98
    propylene carbonate 2667.67
    n-methylformamide 3300.71
    2-pentanol 2058.15
    n-pentane 341.22
    1-propoxy-2-propanol 1986.38
    1-methoxy-2-propyl acetate 2158.89
    2-(2-methoxypropoxy) propanol 1150.36
    mesitylene 695.15
    ε-caprolactone 5886.87
    p-cymene 461.32
    epichlorohydrin 6127.27
    1,1,1-trichloroethane 5432.25
    2-aminoethanol 1459.16
    morpholine-4-carbaldehyde 4837.69
    sulfolane 5792.72
    2,2,4-trimethylpentane 122.7
    2-methyltetrahydrofuran 5890.33
    n-hexyl acetate 1996.97
    isooctane 99.48
    2-(2-butoxyethoxy)ethanol 1916.87
    sec-butyl acetate 1729.89
    tert-butyl acetate 2375.52
    decalin 307.88
    glycerin 990.97
    diglyme 3962.39
    acrylic acid 2112.57
    isopropyl myristate 581.14
    n-butyric acid 4752.42
    acetyl acetate 2421.72
    di(2-ethylhexyl) phthalate 511.83
    ethyl propionate 1932.49
    nitromethane 7977.3
    1,2-diethoxyethane 2987.24
    benzonitrile 2822.26
    trioctyl phosphate 377.07
    1-bromopropane 3435.0
    gamma-valerolactone 7484.31
    n-decanol 386.69
    triethyl phosphate 560.96
    4-methyl-2-pentanol 903.75
    propionitrile 2891.33
    vinylene carbonate 2712.62
    1,1,2-trichlorotrifluoroethane 3919.09
    DMS 1387.2
    cumene 491.66
    2-octanol 536.02
    2-hexanone 2939.44
    octyl acetate 716.33
    limonene 853.87
    1,2-dimethoxyethane 4878.85
    ethyl orthosilicate 572.29
    tributyl phosphate 555.13
    diacetone alcohol 2182.3
    N,N-dimethylaniline 1000.84
    acrylonitrile 3395.55
    aniline 2512.69
    1,3-propanediol 2250.03
    bromobenzene 3471.95
    dibromomethane 5641.13
    1,1,2,2-tetrachloroethane 8206.96
    2-methyl-cyclohexyl acetate 1174.42
    tetrabutyl urea 746.66
    diisobutyl methanol 536.04
    2-phenylethanol 1410.1
    styrene 1513.79
    dioctyl adipate 895.34
    dimethyl sulfate 1158.48
    ethyl butyrate 1771.75
    methyl lactate 877.03
    butyl lactate 1184.45
    diethyl carbonate 978.91
    propanediol butyl ether 1428.72
    triethyl orthoformate 1037.37
    p-tert-butyltoluene 434.45
    methyl 4-tert-butylbenzoate 1021.25
    morpholine 8458.38
    tert-butylamine 2015.51
    n-dodecanol 275.68
    dimethoxymethane 2966.34
    ethylene carbonate 2515.43
    cyrene 1031.57
    2-ethoxyethyl acetate 2159.75
    2-ethylhexyl acetate 1829.38
    1,2,4-trichlorobenzene 2685.51
    4-methylpyridine 6052.72
    dibutyl ether 1390.39
    2,6-dimethyl-4-heptanol 536.04
    DEF 4152.59
    dimethyl isosorbide 1893.04
    tetrachloroethylene 5450.21
    eugenol 1066.87
    triacetin 1539.26
    span 80 1187.74
    1,4-butanediol 885.55
    1,1-dichloroethane 6166.0
    2-methyl-1-pentanol 1684.19
    methyl formate 2108.73
    2-methyl-1-butanol 2192.54
    n-decane 103.55
    butyronitrile 4070.53
    3,7-dimethyl-1-octanol 738.76
    1-chlorooctane 568.83
    1-chlorotetradecane 180.37
    n-nonane 109.14
    undecane 68.73
    tert-butylcyclohexane 215.02
    cyclooctane 240.49
    cyclopentanol 3083.98
    tetrahydropyran 8498.1
    tert-amyl methyl ether 1776.3
    2,5,8-trioxanonane 2153.19
    1-hexene 1771.13
    2-isopropoxyethanol 1690.08
    2,2,2-trifluoroethanol 1104.96
    methyl butyrate 3178.36

    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