4-((2-Furylmethyl)thio)-4-methylpentan-2-one

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  • Identifiers

    CAS number
    64835-96-7

    Molecular formula
    C11H16O2S

    SMILES
    CC(=O)CC(C)(C)SCC1=CC=CO1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Meaty 58.41%
    Roasted 56.96%
    Sulfurous 53.01%
    Fruity 52.8%
    Floral 49.54%
    Tropical 43.41%
    Coffee 36.72%
    Burnt 36.36%
    Grapefruit 36.14%
    Black currant 36.01%

     

    Flavor
    Sulfury 49.67%
    Roasted 48.8%
    Meaty 44.49%
    Earthy 41.45%
    Burnt 39.11%
    Green 38.79%
    Sulfurous 37.2%
    Vegetable 35.4%
    Onion 27.92%
    Tropical 27.88%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    6.77 (neutral)

    Molecular weight
    212.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    308°C

    Flash point

    • 123.74 ˚C est.

  • Synonyms

    • 4-((2-Furylmethyl)thio)-4-methylpentan-2-one
    • 4-[(2-FURYLMETHYL)THIO]-4-METHYLPENTAN-2-ONE
    • 2-Pentanone, 4-[(2-furanylmethyl)thio]-4-methyl-
    • EINECS 265-249-1
    • 2-Pentanone, 4-((2-furanylmethyl)thio)-4-methyl-
    • RefChem:509026
    • 265-249-1
    • 64835-96-7
    • 4-(furfurylthio)-4-methyl-2-pentanone
    • MFCD07787593
    • 4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one
    • 4-{[(Furan-2-yl)methyl]sulfanyl}-4-methylpentan-2-one
    • 4-(2-furylmethylsulfanyl)-4-methyl-pentan-2-one
    • SCHEMBL11393342
    • DTXSID50867100
    • NTTNPAOBBWQSPN-UHFFFAOYSA-N
    • AKOS015897605
    • BS-52194
    • SY105058
    • DB-003438
    • NS00056682
    • 4-[(2-Furylmethyl)thio]-4-methyl-2-pentanone
    • E79242
    • 835F967
    • 64835-96-7

  • Applications

    4-((2-Furylmethyl)thio)-4-methylpentan-2-one (CAS 64835-96-7) is primarily considered a fragrance intermediate and odorant in perfumery; it may also serve as a synthesis intermediate in the production of specialty fragrance compounds. It may be used in cosmetics and personal care as a scent ingredient, and could be incorporated into household products and cleaning formulations to impart aroma or act as a fragrance fixative. In industrial manufacturing, it can function as a specialty chemical intermediate for further transformations, and it may be evaluated for use in coatings or inks as a fragrance additive, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1007.11
    methanol 1391.38
    isopropanol 680.51
    water 10.98
    ethyl acetate 567.61
    n-propanol 701.99
    acetone 830.88
    n-butanol 587.95
    acetonitrile 645.66
    DMF 1628.8
    toluene 511.23
    isobutanol 522.8
    1,4-dioxane 1293.02
    methyl acetate 629.39
    THF 1220.38
    2-butanone 685.68
    n-pentanol 445.26
    sec-butanol 561.13
    n-hexane 33.86
    ethylene glycol 453.5
    NMP 882.48
    cyclohexane 93.48
    DMSO 902.79
    n-butyl acetate 327.4
    n-octanol 327.27
    chloroform 1861.3
    n-propyl acetate 323.21
    acetic acid 752.96
    dichloromethane 1241.6
    cyclohexanone 853.49
    propylene glycol 769.42
    isopropyl acetate 319.01
    DMAc 1348.74
    2-ethoxyethanol 853.14
    isopentanol 441.2
    n-heptane 36.57
    ethyl formate 405.37
    1,2-dichloroethane 618.71
    n-hexanol 558.37
    2-methoxyethanol 1399.47
    isobutyl acetate 245.53
    tetrachloromethane 181.38
    n-pentyl acetate 237.04
    transcutol 1920.44
    n-heptanol 239.51
    ethylbenzene 215.15
    MIBK 325.05
    2-propoxyethanol 1054.5
    tert-butanol 663.43
    MTBE 448.32
    2-butoxyethanol 469.54
    propionic acid 587.03
    o-xylene 265.63
    formic acid 467.91
    diethyl ether 456.72
    m-xylene 304.18
    p-xylene 282.1
    chlorobenzene 497.79
    dimethyl carbonate 264.61
    n-octane 19.42
    formamide 433.27
    cyclopentanone 798.48
    2-pentanone 507.95
    anisole 544.33
    cyclopentyl methyl ether 586.53
    gamma-butyrolactone 761.84
    1-methoxy-2-propanol 1054.63
    pyridine 870.19
    3-pentanone 401.52
    furfural 878.34
    n-dodecane 22.74
    diethylene glycol 966.93
    diisopropyl ether 132.45
    tert-amyl alcohol 530.34
    acetylacetone 563.56
    n-hexadecane 26.26
    acetophenone 435.48
    methyl propionate 503.54
    isopentyl acetate 306.2
    trichloroethylene 1429.11
    n-nonanol 274.59
    cyclohexanol 606.48
    benzyl alcohol 507.12
    2-ethylhexanol 274.22
    isooctanol 180.49
    dipropyl ether 238.34
    1,2-dichlorobenzene 415.25
    ethyl lactate 265.87
    propylene carbonate 517.38
    n-methylformamide 695.23
    2-pentanol 364.08
    n-pentane 36.25
    1-propoxy-2-propanol 624.89
    1-methoxy-2-propyl acetate 488.44
    2-(2-methoxypropoxy) propanol 498.3
    mesitylene 162.18
    ε-caprolactone 702.0
    p-cymene 125.37
    epichlorohydrin 1002.88
    1,1,1-trichloroethane 677.36
    2-aminoethanol 727.3
    morpholine-4-carbaldehyde 1298.39
    sulfolane 738.42
    2,2,4-trimethylpentane 28.58
    2-methyltetrahydrofuran 830.45
    n-hexyl acetate 425.17
    isooctane 22.55
    2-(2-butoxyethoxy)ethanol 685.27
    sec-butyl acetate 232.25
    tert-butyl acetate 335.55
    decalin 44.96
    glycerin 858.97
    diglyme 1059.28
    acrylic acid 538.98
    isopropyl myristate 157.56
    n-butyric acid 565.76
    acetyl acetate 377.09
    di(2-ethylhexyl) phthalate 193.06
    ethyl propionate 274.53
    nitromethane 1020.7
    1,2-diethoxyethane 499.03
    benzonitrile 530.06
    trioctyl phosphate 128.47
    1-bromopropane 388.66
    gamma-valerolactone 1290.48
    n-decanol 203.85
    triethyl phosphate 148.37
    4-methyl-2-pentanol 215.79
    propionitrile 478.82
    vinylene carbonate 560.59
    1,1,2-trichlorotrifluoroethane 974.56
    DMS 358.3
    cumene 137.25
    2-octanol 173.03
    2-hexanone 353.28
    octyl acetate 224.5
    limonene 181.66
    1,2-dimethoxyethane 981.51
    ethyl orthosilicate 149.84
    tributyl phosphate 160.65
    diacetone alcohol 484.89
    N,N-dimethylaniline 352.33
    acrylonitrile 578.47
    aniline 607.24
    1,3-propanediol 735.2
    bromobenzene 474.76
    dibromomethane 777.8
    1,1,2,2-tetrachloroethane 1118.6
    2-methyl-cyclohexyl acetate 241.4
    tetrabutyl urea 213.34
    diisobutyl methanol 134.25
    2-phenylethanol 457.11
    styrene 278.11
    dioctyl adipate 227.88
    dimethyl sulfate 365.38
    ethyl butyrate 241.42
    methyl lactate 395.58
    butyl lactate 259.87
    diethyl carbonate 180.71
    propanediol butyl ether 635.96
    triethyl orthoformate 205.08
    p-tert-butyltoluene 129.06
    methyl 4-tert-butylbenzoate 328.94
    morpholine 1478.63
    tert-butylamine 385.97
    n-dodecanol 155.53
    dimethoxymethane 795.17
    ethylene carbonate 464.07
    cyrene 449.63
    2-ethoxyethyl acetate 400.29
    2-ethylhexyl acetate 243.94
    1,2,4-trichlorobenzene 517.38
    4-methylpyridine 894.38
    dibutyl ether 256.72
    2,6-dimethyl-4-heptanol 134.25
    DEF 547.48
    dimethyl isosorbide 601.38
    tetrachloroethylene 641.61
    eugenol 379.92
    triacetin 432.12
    span 80 448.98
    1,4-butanediol 409.51
    1,1-dichloroethane 768.77
    2-methyl-1-pentanol 325.15
    methyl formate 560.28
    2-methyl-1-butanol 436.39
    n-decane 39.22
    butyronitrile 505.51
    3,7-dimethyl-1-octanol 278.27
    1-chlorooctane 173.77
    1-chlorotetradecane 68.19
    n-nonane 36.05
    undecane 28.65
    tert-butylcyclohexane 42.3
    cyclooctane 30.12
    cyclopentanol 551.84
    tetrahydropyran 1037.42
    tert-amyl methyl ether 361.08
    2,5,8-trioxanonane 714.22
    1-hexene 162.75
    2-isopropoxyethanol 574.02
    2,2,2-trifluoroethanol 300.56
    methyl butyrate 351.29

    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