Ethyl 5-(methylthio)valerate

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  • Identifiers

    CAS number
    233665-98-0

    Molecular formula
    C8H16O2S

    SMILES
    CCOC(=O)CCCCSC

  • Odor profile

    Fragrance
    Fruity 81.04%
    Sulfurous 80.99%
    Tropical 67.75%
    Pineapple 49.98%
    Cheesy 48.26%
    Green 46.19%
    Vegetable 43.49%
    Onion 42.91%
    Savory 39.08%
    Sweet 37.81%

     

    Flavor
    Fruity 67.49%
    Pineapple 57.9%
    Sulfury 50.99%
    Tropical 47.96%
    Vegetable 38.5%
    Sulfurous 36.72%
    Cheese 34.98%
    Ripe 34.58%
    Green 33.37%
    Tomato 32.18%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.04 (neutral)

    Molecular weight
    176.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    236°C

    Flash point

    • 89.8 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in non-polar solvents
    • soluble (in ethanol)

  • Synonyms

    • Ethyl 5-(methylthio)valerate
    • 233665-98-0
    • FEMA No. 3978
    • 09Z25OV0OM
    • Ethyl (5-methylthio)pentanoate
    • UNII-09Z25OV0OM
    • ethyl 5-methylsulfanylpentanoate
    • Pentanoic acid, 5-(methylthio)-, ethyl ester
    • Ethyl 5-(methylthio)valerate [FIFH]
    • DTXSID301020034
    • ETHYL 5-(METHYLTHIO)VALERATE [FHFI]
    • Ethyl 5-(methylthio)valerate (FIFH)
    • SCHEMBL18339309
    • DTXCID701477883
    • NS00124277
    • Q27236513

  • Applications

    Ethyl 5-(methylthio)valerate (CAS 233665-98-0) is primarily used as an odorant/fragrance ingredient and as an intermediate in organic synthesis to access sulfur-containing aroma compounds. In perfumery and cosmetics, it can function as a fragrance component and may serve as a light fragrance fixative in formulations. It may also be employed as a fragrance additive in household and cleaning products. In industrial manufacturing, it can act as a building block for the synthesis of specialty esters used in polymers/plastics, coatings/inks, and adhesives. As with other specialty esters, its use is formulation- and regulation-dependent.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2793.96
    methanol 3469.81
    isopropanol 2027.91
    water 0.99
    ethyl acetate 1941.41
    n-propanol 1977.81
    acetone 6587.77
    n-butanol 1523.67
    acetonitrile 3443.25
    DMF 5812.05
    toluene 1261.08
    isobutanol 1427.32
    1,4-dioxane 3125.48
    methyl acetate 1895.45
    THF 3916.15
    2-butanone 3255.05
    n-pentanol 1229.89
    sec-butanol 1582.5
    n-hexane 281.59
    ethylene glycol 498.4
    NMP 4222.18
    cyclohexane 502.01
    DMSO 8587.54
    n-butyl acetate 1469.77
    n-octanol 492.02
    chloroform 5481.08
    n-propyl acetate 1374.71
    acetic acid 3941.15
    dichloromethane 4792.21
    cyclohexanone 5258.38
    propylene glycol 720.44
    isopropyl acetate 1065.51
    DMAc 3004.47
    2-ethoxyethanol 1634.18
    isopentanol 1259.01
    n-heptane 110.58
    ethyl formate 1346.97
    1,2-dichloroethane 3479.27
    n-hexanol 970.2
    2-methoxyethanol 2733.78
    isobutyl acetate 746.55
    tetrachloromethane 751.56
    n-pentyl acetate 961.1
    transcutol 5401.29
    n-heptanol 368.76
    ethylbenzene 570.28
    MIBK 1085.01
    2-propoxyethanol 1497.01
    tert-butanol 2097.85
    MTBE 1617.89
    2-butoxyethanol 802.38
    propionic acid 1990.72
    o-xylene 652.83
    formic acid 1106.56
    diethyl ether 1775.12
    m-xylene 705.91
    p-xylene 770.92
    chlorobenzene 2028.88
    dimethyl carbonate 544.4
    n-octane 46.28
    formamide 1675.0
    cyclopentanone 4873.79
    2-pentanone 2370.96
    anisole 1112.35
    cyclopentyl methyl ether 2029.58
    gamma-butyrolactone 4024.93
    1-methoxy-2-propanol 1786.66
    pyridine 3776.77
    3-pentanone 1631.27
    furfural 3386.22
    n-dodecane 34.49
    diethylene glycol 1085.24
    diisopropyl ether 395.04
    tert-amyl alcohol 1523.3
    acetylacetone 2520.65
    n-hexadecane 41.7
    acetophenone 1220.61
    methyl propionate 1419.51
    isopentyl acetate 1178.9
    trichloroethylene 6535.29
    n-nonanol 395.58
    cyclohexanol 2091.48
    benzyl alcohol 1072.58
    2-ethylhexanol 579.4
    isooctanol 316.33
    dipropyl ether 648.78
    1,2-dichlorobenzene 1632.93
    ethyl lactate 467.4
    propylene carbonate 1799.13
    n-methylformamide 2587.94
    2-pentanol 1018.01
    n-pentane 185.02
    1-propoxy-2-propanol 1143.65
    1-methoxy-2-propyl acetate 1108.33
    2-(2-methoxypropoxy) propanol 836.97
    mesitylene 420.88
    ε-caprolactone 3167.61
    p-cymene 292.74
    epichlorohydrin 3635.24
    1,1,1-trichloroethane 3236.27
    2-aminoethanol 1062.25
    morpholine-4-carbaldehyde 3242.62
    sulfolane 5450.62
    2,2,4-trimethylpentane 81.61
    2-methyltetrahydrofuran 3364.52
    n-hexyl acetate 1295.46
    isooctane 60.41
    2-(2-butoxyethoxy)ethanol 1244.59
    sec-butyl acetate 768.65
    tert-butyl acetate 1166.92
    decalin 176.9
    glycerin 935.54
    diglyme 2355.79
    acrylic acid 1843.84
    isopropyl myristate 383.28
    n-butyric acid 2572.24
    acetyl acetate 1170.87
    di(2-ethylhexyl) phthalate 380.21
    ethyl propionate 916.59
    nitromethane 5731.2
    1,2-diethoxyethane 1476.52
    benzonitrile 1913.66
    trioctyl phosphate 277.67
    1-bromopropane 1780.38
    gamma-valerolactone 4827.77
    n-decanol 266.45
    triethyl phosphate 359.85
    4-methyl-2-pentanol 487.56
    propionitrile 1853.61
    vinylene carbonate 1741.16
    1,1,2-trichlorotrifluoroethane 2758.38
    DMS 904.27
    cumene 317.62
    2-octanol 338.94
    2-hexanone 1683.15
    octyl acetate 498.87
    limonene 520.9
    1,2-dimethoxyethane 2724.77
    ethyl orthosilicate 350.72
    tributyl phosphate 410.54
    diacetone alcohol 1325.08
    N,N-dimethylaniline 724.27
    acrylonitrile 2454.7
    aniline 1564.9
    1,3-propanediol 1348.05
    bromobenzene 2205.66
    dibromomethane 3382.45
    1,1,2,2-tetrachloroethane 5257.93
    2-methyl-cyclohexyl acetate 710.0
    tetrabutyl urea 560.7
    diisobutyl methanol 313.07
    2-phenylethanol 809.81
    styrene 915.42
    dioctyl adipate 640.86
    dimethyl sulfate 1097.62
    ethyl butyrate 828.65
    methyl lactate 665.76
    butyl lactate 755.19
    diethyl carbonate 515.94
    propanediol butyl ether 1036.36
    triethyl orthoformate 539.45
    p-tert-butyltoluene 270.03
    methyl 4-tert-butylbenzoate 747.53
    morpholine 4098.96
    tert-butylamine 1179.3
    n-dodecanol 195.79
    dimethoxymethane 1699.85
    ethylene carbonate 1464.1
    cyrene 853.57
    2-ethoxyethyl acetate 1229.14
    2-ethylhexyl acetate 889.09
    1,2,4-trichlorobenzene 1841.62
    4-methylpyridine 3681.99
    dibutyl ether 775.06
    2,6-dimethyl-4-heptanol 313.07
    DEF 2454.83
    dimethyl isosorbide 1342.8
    tetrachloroethylene 3364.22
    eugenol 777.64
    triacetin 1081.33
    span 80 846.4
    1,4-butanediol 623.8
    1,1-dichloroethane 3497.31
    2-methyl-1-pentanol 978.12
    methyl formate 1595.49
    2-methyl-1-butanol 1229.04
    n-decane 67.69
    butyronitrile 2121.38
    3,7-dimethyl-1-octanol 505.52
    1-chlorooctane 369.48
    1-chlorotetradecane 121.29
    n-nonane 71.18
    undecane 46.15
    tert-butylcyclohexane 131.95
    cyclooctane 125.31
    cyclopentanol 2006.32
    tetrahydropyran 3912.12
    tert-amyl methyl ether 1023.93
    2,5,8-trioxanonane 1421.32
    1-hexene 1012.27
    2-isopropoxyethanol 1037.09
    2,2,2-trifluoroethanol 901.13
    methyl butyrate 1512.75

    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