2,5-Dimethyl-3-thioisovalerylfuran

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  • Identifiers

    CAS number
    55764-28-8

    Molecular formula
    C11H16O2S

    SMILES
    CC1=CC(=C(O1)C)SC(=O)CC(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Roasted 70.7%
    Meaty 64.73%
    Sulfurous 51.94%
    Savory 39.02%
    Tropical 36.07%
    Cooked 33.57%
    Fruity 32.31%
    Coffee 32.11%
    Burnt 31.12%
    Cheesy 27.4%

     

    Flavor
    Roasted 49.93%
    Sulfury 40.21%
    Meaty 36.94%
    Burnt 34.83%
    Cooked 25.96%
    Onion 23.07%
    Roast 22.85%
    Earthy 22.36%
    Scallion 21.57%
    Acrid 21.47%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.67 (neutral)

    Molecular weight
    212.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 124.00 to 125.00 °C. @ 6.00 mm Hg

    Flash point

    • 102.17 ˚C est.

    Solubility expt.

    • Insoluble in water; slighty soluble in fat
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • 2,5-Dimethyl-3-thioisovalerylfuran
    • 55764-28-8
    • FEMA No. 3482
    • S-(2,5-Dimethyl-3-furyl) 3-methylbutanethioate
    • 3-(Isovalerylthio)-2,5-dimethylfuran
    • 2,5-Dimethyl-3-thioisovaleryl furan
    • S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate
    • S-(2,5-Dimethyl-3-furyl) thioisovalerate
    • EINECS 259-802-6
    • L186I8YZ6T
    • ISOVALERIC ACID, THIO-, S-2,5-DIMETHYL-3-FURYL ESTER
    • S-(2,5-Dimethyl-3-furanyl) 3-methylbutanethioate
    • Butanethioic acid, 3-methyl-, S-(2,5-dimethyl-3-furanyl) ester
    • DTXSID70204316
    • S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate
    • DIMETHYL-3-THIOISOVALERYLFURAN, 2,5-
    • 2,5-DIMETHYL-3-THIOISOVALERYLFURAN [FHFI]
    • UNII-L186I8YZ6T
    • SCHEMBL3504609
    • FEMA 3482
    • DTXCID70126807
    • CHEBI:174085
    • XFNLWIPNTYNNJX-UHFFFAOYSA-N
    • 2,5-Dimethyl-3-(thioisovaleryl)furan
    • NS00022378
    • S-(2,5-dimethyluran-3-yl) 3-methylbutanethioate
    • Q27282584
    • 1-[(2,5-DIMETHYLFURAN-3-YL)SULFANYL]-3-METHYLBUTAN-1-ONE
    • 259-802-6

  • Applications

    2,5-Dimethyl-3-thioisovalerylfuran (CAS 55764-28-8) can be used as a fragrance ingredient in perfumery and cosmetics, and may serve as a fragrance intermediate or aroma precursor in flavor applications at limited use; it is also employed as an odorant or scent component in household products such as cleaners and air fresheners; in industrial manufacturing it may function as an intermediate in the synthesis of aroma-related chemicals; it may also be evaluated for use in coatings or polymers/plastics as an odor- or aroma-enhancing additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 811.47
    methanol 811.44
    isopropanol 654.63
    water 1.56
    ethyl acetate 1082.66
    n-propanol 698.65
    acetone 1705.72
    n-butanol 802.82
    acetonitrile 990.96
    DMF 2638.89
    toluene 1110.66
    isobutanol 660.95
    1,4-dioxane 2029.17
    methyl acetate 1158.05
    THF 3087.66
    2-butanone 1276.97
    n-pentanol 544.96
    sec-butanol 703.53
    n-hexane 124.44
    ethylene glycol 211.32
    NMP 2706.71
    cyclohexane 276.39
    DMSO 1510.87
    n-butyl acetate 770.82
    n-octanol 344.83
    chloroform 3396.55
    n-propyl acetate 528.04
    acetic acid 1012.42
    dichloromethane 2626.54
    cyclohexanone 2147.25
    propylene glycol 372.68
    isopropyl acetate 676.56
    DMAc 2277.53
    2-ethoxyethanol 699.99
    isopentanol 764.96
    n-heptane 65.74
    ethyl formate 689.78
    1,2-dichloroethane 1677.3
    n-hexanol 730.75
    2-methoxyethanol 1301.44
    isobutyl acetate 386.69
    tetrachloromethane 423.57
    n-pentyl acetate 489.63
    transcutol 2054.3
    n-heptanol 278.2
    ethylbenzene 407.79
    MIBK 696.65
    2-propoxyethanol 1191.77
    tert-butanol 815.12
    MTBE 1025.37
    2-butoxyethanol 495.21
    propionic acid 689.94
    o-xylene 525.3
    formic acid 327.66
    diethyl ether 974.12
    m-xylene 623.15
    p-xylene 492.05
    chlorobenzene 1314.36
    dimethyl carbonate 539.43
    n-octane 32.09
    formamide 450.26
    cyclopentanone 2269.13
    2-pentanone 1157.0
    anisole 847.12
    cyclopentyl methyl ether 1636.94
    gamma-butyrolactone 2203.83
    1-methoxy-2-propanol 1058.93
    pyridine 1755.47
    3-pentanone 876.71
    furfural 1938.5
    n-dodecane 33.17
    diethylene glycol 807.73
    diisopropyl ether 307.54
    tert-amyl alcohol 756.7
    acetylacetone 1303.87
    n-hexadecane 39.25
    acetophenone 732.65
    methyl propionate 938.37
    isopentyl acetate 688.16
    trichloroethylene 3573.82
    n-nonanol 283.75
    cyclohexanol 1155.43
    benzyl alcohol 662.49
    2-ethylhexanol 407.62
    isooctanol 223.79
    dipropyl ether 382.86
    1,2-dichlorobenzene 1005.84
    ethyl lactate 295.73
    propylene carbonate 1364.6
    n-methylformamide 868.18
    2-pentanol 587.69
    n-pentane 113.96
    1-propoxy-2-propanol 715.1
    1-methoxy-2-propyl acetate 865.13
    2-(2-methoxypropoxy) propanol 564.49
    mesitylene 326.09
    ε-caprolactone 1722.42
    p-cymene 206.98
    epichlorohydrin 2447.47
    1,1,1-trichloroethane 1727.14
    2-aminoethanol 416.68
    morpholine-4-carbaldehyde 2334.32
    sulfolane 2214.66
    2,2,4-trimethylpentane 77.94
    2-methyltetrahydrofuran 2170.29
    n-hexyl acetate 815.38
    isooctane 54.55
    2-(2-butoxyethoxy)ethanol 742.48
    sec-butyl acetate 412.99
    tert-butyl acetate 774.72
    decalin 126.02
    glycerin 459.7
    diglyme 1169.4
    acrylic acid 668.1
    isopropyl myristate 263.37
    n-butyric acid 1007.54
    acetyl acetate 787.13
    di(2-ethylhexyl) phthalate 292.14
    ethyl propionate 489.83
    nitromethane 1776.31
    1,2-diethoxyethane 750.93
    benzonitrile 986.33
    trioctyl phosphate 200.14
    1-bromopropane 945.78
    gamma-valerolactone 2680.58
    n-decanol 206.2
    triethyl phosphate 250.25
    4-methyl-2-pentanol 336.14
    propionitrile 730.09
    vinylene carbonate 1224.75
    1,1,2-trichlorotrifluoroethane 1465.83
    DMS 756.5
    cumene 239.17
    2-octanol 229.94
    2-hexanone 598.93
    octyl acetate 367.05
    limonene 361.86
    1,2-dimethoxyethane 1321.51
    ethyl orthosilicate 250.37
    tributyl phosphate 263.54
    diacetone alcohol 849.04
    N,N-dimethylaniline 534.18
    acrylonitrile 896.81
    aniline 993.91
    1,3-propanediol 635.9
    bromobenzene 1398.76
    dibromomethane 1692.67
    1,1,2,2-tetrachloroethane 2745.03
    2-methyl-cyclohexyl acetate 455.93
    tetrabutyl urea 349.48
    diisobutyl methanol 206.91
    2-phenylethanol 686.48
    styrene 534.89
    dioctyl adipate 390.24
    dimethyl sulfate 794.51
    ethyl butyrate 426.3
    methyl lactate 474.71
    butyl lactate 392.31
    diethyl carbonate 325.67
    propanediol butyl ether 556.53
    triethyl orthoformate 331.19
    p-tert-butyltoluene 213.56
    methyl 4-tert-butylbenzoate 527.72
    morpholine 2322.43
    tert-butylamine 519.97
    n-dodecanol 160.18
    dimethoxymethane 1366.06
    ethylene carbonate 1045.07
    cyrene 645.79
    2-ethoxyethyl acetate 740.22
    2-ethylhexyl acetate 559.75
    1,2,4-trichlorobenzene 1287.06
    4-methylpyridine 2216.63
    dibutyl ether 384.81
    2,6-dimethyl-4-heptanol 206.91
    DEF 1319.64
    dimethyl isosorbide 984.96
    tetrachloroethylene 1482.59
    eugenol 525.65
    triacetin 678.91
    span 80 536.45
    1,4-butanediol 287.98
    1,1-dichloroethane 1786.45
    2-methyl-1-pentanol 567.3
    methyl formate 814.02
    2-methyl-1-butanol 746.25
    n-decane 54.69
    butyronitrile 897.67
    3,7-dimethyl-1-octanol 347.64
    1-chlorooctane 279.86
    1-chlorotetradecane 112.0
    n-nonane 52.93
    undecane 41.12
    tert-butylcyclohexane 105.5
    cyclooctane 85.04
    cyclopentanol 985.25
    tetrahydropyran 2023.26
    tert-amyl methyl ether 777.44
    2,5,8-trioxanonane 812.78
    1-hexene 417.33
    2-isopropoxyethanol 534.14
    2,2,2-trifluoroethanol 447.61
    methyl butyrate 662.59

    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