2,6-Dimethyl-3-[(2-methyl-3-furyl)thio]-4-heptanone

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  • Identifiers

    CAS number
    61295-51-0

    Molecular formula
    C14H22O2S

    SMILES
    CC1=C(C=CO1)SC(C(C)C)C(=O)CC(C)C

  • Odor profile

    Fragrance
    Meaty 62.93%
    Roasted 60.09%
    Grapefruit 51.69%
    Citrus 46.98%
    Floral 39.49%
    Savory 34.65%
    Cooked 29.61%
    Black currant 26.9%
    Woody 26.43%
    Onion 25.94%

     

    Flavor
    Roasted 31.14%
    Sulfury 24.52%
    Green 22.19%
    Meaty 21.84%
    Green pepper 20.85%
    Cooked 20.73%
    Burnt 20.72%
    Carrot 20.31%
    Scallion 20.26%
    Tomato leaf 20.24%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    6.7 (neutral)

    Molecular weight
    254.39 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 90.00 to 92.00 °C. @ 0.20 mm Hg

    Flash point

    • 129.89 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 61295-51-0
    • 2,6-Dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone
    • FEMA No. 3538
    • 2,6-Dimethyl-3-[(2-methyl-3-furyl)thio]heptan-4-one
    • 2,6-dimethyl-3-(2-methylfuran-3-yl)sulfanylheptan-4-one
    • 1,3-Diisopropylacetonyl 2-methyl-3-furyl sulfide
    • 3-((2-Methyl-3-furyl)thio)-2,6-dimethyl-4-heptanone
    • 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone
    • EINECS 262-692-2
    • 72879F3Z2G
    • 2,6-Dimethyl-3-((2-methyl-3-furyl)thio)heptan-4-one
    • 4-Heptanone, 2,6-dimethyl-3-((2-methyl-3-furanyl)thio)-
    • 4-Heptanone, 2,6-dimethyl-3-[(2-methyl-3-furanyl)thio]-
    • 2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one
    • 2,6-Dimethyl-3-((2-methyl-3-furanyl)thio)-4-Heptanone
    • (+/-)-2,6-DIMETHYL-3-((2-METHYL-3-FURYL)THIO)-4-HEPTANONE
    • 2,6-DIMETHYL-3-((2-METHYL-3-FURYL)THIO)-4-HEPTANONE [FHFI]
    • 2,6-Dimethyl-3-[(2-methyl-3-furyl)thio]-4-heptanone
    • 2,6-dimethyl-3-((2-methylfuran-3-yl)sulfanyl)heptan-4-one
    • UNII-72879F3Z2G
    • SCHEMBL3506615
    • FEMA 3538
    • DTXSID20866847
    • CHEBI:196234
    • PFFLSEMCPNTWOY-UHFFFAOYSA-N
    • DB-302533
    • NS00053467
    • Q27266053
    • 2,6-dimethyl-3-(2-methyluran-3-yl)sulanylheptan-4-one
    • 2,6-Dimethyl-3-((2-methylfuran-3-yl)thio)heptan-4-one
    • 4-Heptanone, 2,6-dimethyl-3-(2-methyl-3-furanyl)thio-

  • Applications

    2,6-Dimethyl-3-[(2-methyl-3-furyl)thio]-4-heptanone (CAS 61295-51-0) is used as an aroma-chemical in perfumery, where it functions as an odorant and fragrance note; it may serve as a flavor precursor or contributor in select flavor formulations; in cosmetics and personal care it is employed to impart fragrance; in household products such as air fresheners and scented cleaners it provides a distinctive scent; in industrial manufacturing it can serve as an intermediate in fragrance synthesis for further use in a range of products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1349.91
    methanol 1199.41
    isopropanol 1168.26
    water 1.75
    ethyl acetate 1159.98
    n-propanol 1088.94
    acetone 2509.19
    n-butanol 1018.83
    acetonitrile 1244.88
    DMF 3408.67
    toluene 1372.67
    isobutanol 934.0
    1,4-dioxane 2823.31
    methyl acetate 1278.15
    THF 4440.77
    2-butanone 1714.82
    n-pentanol 689.07
    sec-butanol 1033.89
    n-hexane 66.44
    ethylene glycol 190.37
    NMP 3033.39
    cyclohexane 343.81
    DMSO 2032.53
    n-butyl acetate 910.05
    n-octanol 502.46
    chloroform 4944.23
    n-propyl acetate 765.19
    acetic acid 1320.75
    dichloromethane 3981.02
    cyclohexanone 3800.69
    propylene glycol 544.98
    isopropyl acetate 737.19
    DMAc 2205.65
    2-ethoxyethanol 732.78
    isopentanol 826.02
    n-heptane 62.67
    ethyl formate 954.39
    1,2-dichloroethane 2014.87
    n-hexanol 738.87
    2-methoxyethanol 1365.68
    isobutyl acetate 542.09
    tetrachloromethane 570.23
    n-pentyl acetate 775.11
    transcutol 2132.03
    n-heptanol 414.15
    ethylbenzene 523.67
    MIBK 710.66
    2-propoxyethanol 1035.09
    tert-butanol 1125.49
    MTBE 901.07
    2-butoxyethanol 635.31
    propionic acid 982.56
    o-xylene 646.81
    formic acid 294.3
    diethyl ether 835.26
    m-xylene 686.02
    p-xylene 816.88
    chlorobenzene 1790.07
    dimethyl carbonate 471.91
    n-octane 39.79
    formamide 527.87
    cyclopentanone 3676.46
    2-pentanone 1327.02
    anisole 947.74
    cyclopentyl methyl ether 1605.3
    gamma-butyrolactone 3153.31
    1-methoxy-2-propanol 1186.43
    pyridine 2949.61
    3-pentanone 941.13
    furfural 2576.57
    n-dodecane 38.93
    diethylene glycol 679.38
    diisopropyl ether 254.97
    tert-amyl alcohol 880.07
    acetylacetone 1493.71
    n-hexadecane 47.57
    acetophenone 987.19
    methyl propionate 1006.04
    isopentyl acetate 836.2
    trichloroethylene 4512.49
    n-nonanol 437.78
    cyclohexanol 1745.37
    benzyl alcohol 979.1
    2-ethylhexanol 445.62
    isooctanol 335.39
    dipropyl ether 438.51
    1,2-dichlorobenzene 1259.63
    ethyl lactate 364.74
    propylene carbonate 1917.15
    n-methylformamide 1214.7
    2-pentanol 693.26
    n-pentane 77.1
    1-propoxy-2-propanol 818.89
    1-methoxy-2-propyl acetate 869.26
    2-(2-methoxypropoxy) propanol 612.18
    mesitylene 358.34
    ε-caprolactone 2435.26
    p-cymene 290.25
    epichlorohydrin 2949.2
    1,1,1-trichloroethane 2293.85
    2-aminoethanol 505.9
    morpholine-4-carbaldehyde 2651.02
    sulfolane 3032.3
    2,2,4-trimethylpentane 54.31
    2-methyltetrahydrofuran 2756.88
    n-hexyl acetate 1073.56
    isooctane 38.16
    2-(2-butoxyethoxy)ethanol 850.09
    sec-butyl acetate 494.76
    tert-butyl acetate 758.41
    decalin 114.61
    glycerin 536.76
    diglyme 1501.88
    acrylic acid 872.74
    isopropyl myristate 351.44
    n-butyric acid 1379.11
    acetyl acetate 823.96
    di(2-ethylhexyl) phthalate 380.99
    ethyl propionate 562.83
    nitromethane 2045.69
    1,2-diethoxyethane 848.86
    benzonitrile 1436.29
    trioctyl phosphate 277.44
    1-bromopropane 1107.1
    gamma-valerolactone 4094.62
    n-decanol 307.96
    triethyl phosphate 286.75
    4-methyl-2-pentanol 336.63
    propionitrile 938.27
    vinylene carbonate 1754.64
    1,1,2-trichlorotrifluoroethane 1766.51
    DMS 743.86
    cumene 296.39
    2-octanol 369.03
    2-hexanone 895.55
    octyl acetate 495.37
    limonene 451.58
    1,2-dimethoxyethane 1442.07
    ethyl orthosilicate 270.98
    tributyl phosphate 331.69
    diacetone alcohol 880.57
    N,N-dimethylaniline 569.65
    acrylonitrile 1168.79
    aniline 1503.18
    1,3-propanediol 781.02
    bromobenzene 1878.35
    dibromomethane 2492.98
    1,1,2,2-tetrachloroethane 3290.26
    2-methyl-cyclohexyl acetate 608.57
    tetrabutyl urea 437.7
    diisobutyl methanol 239.27
    2-phenylethanol 861.8
    styrene 759.78
    dioctyl adipate 524.74
    dimethyl sulfate 680.03
    ethyl butyrate 599.06
    methyl lactate 515.66
    butyl lactate 597.56
    diethyl carbonate 417.76
    propanediol butyl ether 828.73
    triethyl orthoformate 418.7
    p-tert-butyltoluene 281.06
    methyl 4-tert-butylbenzoate 668.42
    morpholine 3149.32
    tert-butylamine 657.12
    n-dodecanol 229.29
    dimethoxymethane 1282.01
    ethylene carbonate 1481.19
    cyrene 831.75
    2-ethoxyethyl acetate 922.67
    2-ethylhexyl acetate 659.45
    1,2,4-trichlorobenzene 1579.71
    4-methylpyridine 3212.21
    dibutyl ether 503.44
    2,6-dimethyl-4-heptanol 239.27
    DEF 1307.95
    dimethyl isosorbide 1170.22
    tetrachloroethylene 1924.51
    eugenol 658.52
    triacetin 817.48
    span 80 710.03
    1,4-butanediol 367.86
    1,1-dichloroethane 2346.18
    2-methyl-1-pentanol 611.74
    methyl formate 1042.54
    2-methyl-1-butanol 852.01
    n-decane 73.84
    butyronitrile 1150.5
    3,7-dimethyl-1-octanol 427.21
    1-chlorooctane 365.44
    1-chlorotetradecane 132.59
    n-nonane 68.97
    undecane 50.3
    tert-butylcyclohexane 88.85
    cyclooctane 76.8
    cyclopentanol 1713.43
    tetrahydropyran 3167.28
    tert-amyl methyl ether 613.72
    2,5,8-trioxanonane 981.81
    1-hexene 374.4
    2-isopropoxyethanol 579.54
    2,2,2-trifluoroethanol 480.06
    methyl butyrate 888.67

    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