3-(Methylthio)propyl acetate

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  • Identifiers

    CAS number
    16630-55-0

    Molecular formula
    C6H12O2S

    SMILES
    CC(=O)OCCCSC

  • Odor profile

    Fragrance
    Sulfurous 82.68%
    Vegetable 62.73%
    Green 58.35%
    Fruity 57.76%
    Onion 57.13%
    Sweet 55.67%
    Tropical 52.84%
    Cheesy 52.05%
    Cabbage 50.9%
    Potato 49.21%

     

    Flavor
    Vegetable 48.03%
    Sulfurous 44.29%
    Sweet 43.98%
    Sulfury 39.36%
    Fatty 39.02%
    Fruity 38.4%
    Potato 37.79%
    Tomato 37.66%
    Earthy 36.38%
    Onion 34.1%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.59 (neutral)

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 201.00 to 202.00 °C. @ 760.00 mm Hg

    Flash point

    • 71.65 ˚C est.

    Solubility expt.

    • very slightly
    • very slightly soluble in water; soluble in alcohol and oils

  • Synonyms

    • 3-(Methylthio)propyl acetate
    • 16630-55-0
    • 3-Methylthiopropyl acetate
    • 3-methylsulfanylpropyl acetate
    • 3-(methylsulfanyl)propyl acetate
    • 1-Propanol, 3-(methylthio)-, acetate
    • 1-Propanol, 3-(methylthio)-, 1-acetate
    • IGN6YR3CJE
    • methionyl acetate
    • 3-(Methylthio)propylacetate
    • Acetic Acid 3-(Methylthio)propyl Ester
    • EINECS 240-679-2
    • FEMA NO. 3883
    • DTXSID90168087
    • 3-ACETOXYPROPYL METHYL SULFIDE
    • 3-(METHYLTHIO)PROPYL ACETATE [FHFI]
    • UNII-IGN6YR3CJE
    • MFCD00053113
    • SCHEMBL3505159
    • DTXCID2090578
    • CHEBI:87281
    • FEMA 3883
    • AKOS006271814
    • AS-15965
    • CS-0138138
    • M2386
    • NS00021734
    • D91595
    • Q27159486
    • 240-679-2

  • Applications

    3-(Methylthio)propyl acetate, CAS 16630-55-0, is used in fragrance and cosmetics as a fragrance intermediate and odorant, where its sulfur-containing moiety contributes distinctive notes; it also serves as a solvent and processing aid in household and industrial products, including cleaners and coatings, helping dissolve resins and facilitate formulation; in coatings, inks, and adhesives, it often functions as a processing solvent or formulation component to adjust evaporation and flow properties; in polymer and plastics processing, it can act as a processing aid or transient solvent during formulation; and it may be employed as an intermediate in the synthesis of other sulfur-containing fragrance ingredients.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1723.97
    methanol 2442.43
    isopropanol 1062.87
    water 22.31
    ethyl acetate 702.85
    n-propanol 1067.49
    acetone 2305.19
    n-butanol 847.87
    acetonitrile 1295.64
    DMF 3399.18
    toluene 573.08
    isobutanol 696.74
    1,4-dioxane 2163.99
    methyl acetate 926.06
    THF 2131.67
    2-butanone 1198.63
    n-pentanol 619.15
    sec-butanol 810.35
    n-hexane 153.18
    ethylene glycol 663.46
    NMP 2462.79
    cyclohexane 278.43
    DMSO 3279.57
    n-butyl acetate 437.01
    n-octanol 226.21
    chloroform 2215.29
    n-propyl acetate 453.04
    acetic acid 2734.44
    dichloromethane 1621.6
    cyclohexanone 1630.51
    propylene glycol 683.05
    isopropyl acetate 391.47
    DMAc 2394.16
    2-ethoxyethanol 1202.27
    isopentanol 610.56
    n-heptane 59.35
    ethyl formate 645.1
    1,2-dichloroethane 1067.84
    n-hexanol 434.92
    2-methoxyethanol 2126.39
    isobutyl acetate 269.71
    tetrachloromethane 420.83
    n-pentyl acetate 306.14
    transcutol 2949.76
    n-heptanol 187.58
    ethylbenzene 237.97
    MIBK 381.21
    2-propoxyethanol 838.31
    tert-butanol 1132.36
    MTBE 790.11
    2-butoxyethanol 443.15
    propionic acid 1200.26
    o-xylene 328.49
    formic acid 1480.51
    diethyl ether 811.94
    m-xylene 315.67
    p-xylene 332.75
    chlorobenzene 762.09
    dimethyl carbonate 264.92
    n-octane 19.73
    formamide 1729.83
    cyclopentanone 1681.04
    2-pentanone 734.16
    anisole 594.37
    cyclopentyl methyl ether 880.25
    gamma-butyrolactone 1666.79
    1-methoxy-2-propanol 1214.05
    pyridine 1798.86
    3-pentanone 562.36
    furfural 1790.61
    n-dodecane 15.25
    diethylene glycol 828.94
    diisopropyl ether 180.8
    tert-amyl alcohol 873.31
    acetylacetone 909.21
    n-hexadecane 17.68
    acetophenone 557.76
    methyl propionate 593.51
    isopentyl acetate 383.9
    trichloroethylene 2262.86
    n-nonanol 189.79
    cyclohexanol 908.42
    benzyl alcohol 544.45
    2-ethylhexanol 238.13
    isooctanol 142.73
    dipropyl ether 281.67
    1,2-dichlorobenzene 616.71
    ethyl lactate 246.22
    propylene carbonate 749.74
    n-methylformamide 1601.97
    2-pentanol 478.92
    n-pentane 117.92
    1-propoxy-2-propanol 536.5
    1-methoxy-2-propyl acetate 464.77
    2-(2-methoxypropoxy) propanol 498.38
    mesitylene 189.07
    ε-caprolactone 1176.22
    p-cymene 120.39
    epichlorohydrin 1478.85
    1,1,1-trichloroethane 1079.32
    2-aminoethanol 1037.85
    morpholine-4-carbaldehyde 2212.99
    sulfolane 2033.9
    2,2,4-trimethylpentane 49.5
    2-methyltetrahydrofuran 1498.63
    n-hexyl acetate 440.02
    isooctane 31.11
    2-(2-butoxyethoxy)ethanol 694.32
    sec-butyl acetate 295.88
    tert-butyl acetate 463.57
    decalin 90.61
    glycerin 960.26
    diglyme 1308.24
    acrylic acid 1277.79
    isopropyl myristate 143.05
    n-butyric acid 1101.35
    acetyl acetate 504.71
    di(2-ethylhexyl) phthalate 180.26
    ethyl propionate 352.54
    nitromethane 3017.0
    1,2-diethoxyethane 663.26
    benzonitrile 730.04
    trioctyl phosphate 113.23
    1-bromopropane 616.88
    gamma-valerolactone 2251.3
    n-decanol 131.46
    triethyl phosphate 161.0
    4-methyl-2-pentanol 234.05
    propionitrile 743.54
    vinylene carbonate 765.64
    1,1,2-trichlorotrifluoroethane 1619.48
    DMS 395.74
    cumene 141.54
    2-octanol 134.03
    2-hexanone 560.88
    octyl acetate 189.79
    limonene 206.18
    1,2-dimethoxyethane 1698.21
    ethyl orthosilicate 166.0
    tributyl phosphate 162.29
    diacetone alcohol 609.54
    N,N-dimethylaniline 397.82
    acrylonitrile 1001.59
    aniline 869.14
    1,3-propanediol 1093.31
    bromobenzene 749.93
    dibromomethane 1064.0
    1,1,2,2-tetrachloroethane 1803.65
    2-methyl-cyclohexyl acetate 269.23
    tetrabutyl urea 238.31
    diisobutyl methanol 133.02
    2-phenylethanol 382.98
    styrene 395.44
    dioctyl adipate 256.08
    dimethyl sulfate 545.31
    ethyl butyrate 283.74
    methyl lactate 391.96
    butyl lactate 292.6
    diethyl carbonate 206.01
    propanediol butyl ether 599.15
    triethyl orthoformate 239.35
    p-tert-butyltoluene 120.56
    methyl 4-tert-butylbenzoate 338.96
    morpholine 2536.49
    tert-butylamine 679.03
    n-dodecanol 96.91
    dimethoxymethane 1006.88
    ethylene carbonate 620.04
    cyrene 510.27
    2-ethoxyethyl acetate 490.1
    2-ethylhexyl acetate 311.95
    1,2,4-trichlorobenzene 815.53
    4-methylpyridine 1554.44
    dibutyl ether 271.7
    2,6-dimethyl-4-heptanol 133.02
    DEF 1062.46
    dimethyl isosorbide 665.27
    tetrachloroethylene 1341.32
    eugenol 375.73
    triacetin 500.74
    span 80 465.76
    1,4-butanediol 466.15
    1,1-dichloroethane 1081.55
    2-methyl-1-pentanol 494.52
    methyl formate 939.73
    2-methyl-1-butanol 605.94
    n-decane 28.63
    butyronitrile 721.37
    3,7-dimethyl-1-octanol 233.76
    1-chlorooctane 135.03
    1-chlorotetradecane 49.12
    n-nonane 29.23
    undecane 19.72
    tert-butylcyclohexane 68.79
    cyclooctane 66.98
    cyclopentanol 983.17
    tetrahydropyran 1717.91
    tert-amyl methyl ether 566.68
    2,5,8-trioxanonane 889.32
    1-hexene 414.1
    2-isopropoxyethanol 636.94
    2,2,2-trifluoroethanol 742.66
    methyl butyrate 524.53

    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