3-[(2-Methyl-3-furyl)thio]-4-heptanone

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  • Identifiers

    CAS number
    61295-41-8

    Molecular formula
    C12H18O2S

    SMILES
    CCCC(=O)C(CC)SC1=C(OC=C1)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Meaty 76.64%
    Roasted 74.67%
    Savory 37.67%
    Cooked 36.44%
    Nutty 34.39%
    Burnt 32.03%
    Beefy 31.54%
    Grapefruit 30.41%
    Floral 29.05%
    Coffee 28.85%

     

    Flavor
    Roasted 49.04%
    Sulfury 40.94%
    Meaty 37.54%
    Cooked 34.19%
    Onion 32.52%
    Burnt 29.34%
    Sulfurous 25.87%
    Cabbage 25.68%
    Earthy 24.96%
    Roast 24.77%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    6.93 (neutral)

    Molecular weight
    226.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    298°C

    Flash point

    • 126.37 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 61295-41-8
    • 3-(2-Methyl-3-furylthio)-4-heptanone
    • 3-((2-Methylfuran-3-yl)thio)heptan-4-one
    • FEMA No. 3570
    • 3-((2-Methyl-3-furyl)thio)-4-heptanone
    • 3-(2-methylfuran-3-yl)sulfanylheptan-4-one
    • 3-((2-Methyl-3-furyl)thio)heptan-4-one
    • EINECS 262-690-1
    • P0X95DWC8T
    • 1,3-Diethylacetonyl 3-methyl-3-furyl sulfide
    • 3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one
    • 4-Heptanone, 3-((2-methyl-3-furanyl)thio)-
    • DTXSID6047157
    • 4-HEPTANONE, 3-((2-METHYL-3-FURYL)THIO)-
    • 3-[(2-Methyl-3-furanyl)thio]-4-heptanone
    • 3-[(2-methyl-3-furyl)thio]heptan-4-one
    • DTXCID4027157
    • 3-[(2-Methyl-3-furyl)thio]-4-heptanone
    • 3-((2-Methyl-3-furanyl)thio)-4-Heptanone
    • 4-Heptanone, 3-[(2-methyl-3-furanyl)thio]-
    • (+/-)-3-((2-METHYL-3-FURYL)THIO)-4-HEPTANONE
    • 3-((2-METHYL-3-FURYL)THIO)-4-HEPTANONE [FHFI]
    • 3-((2-METHYL-3-FURYL)THIO)-4-HEPTANONE, (+/-)-
    • 3-((2-methylfuran-3-yl)sulfanyl)heptan-4-one
    • UNII-P0X95DWC8T
    • SCHEMBL3505807
    • FEMA 3570
    • CHEBI:174171
    • GFRRQSASJZMMJC-UHFFFAOYSA-N
    • Tox21_302502
    • AKOS015898637
    • SB61241
    • NCGC00256853-01
    • 3-(2-methyluran-3-yl)sulanylheptan-4-one
    • CAS-61295-41-8
    • 4-Heptanone, 3-(2-methyl-3-furanyl)thio-
    • CS-0365415
    • NS00022497
    • 3-(2-Methyl-3-furylthio)-4-heptanone, AldrichCPR
    • Q27285973
    • 262-690-1

  • Applications

    3-[(2-Methyl-3-furyl)thio]-4-heptanone (CAS 61295-41-8) is a sulfur- and furan-containing odorant that is commonly used as a fragrance ingredient or fragrance intermediate in the perfumery industry; it is also evaluated for use in cosmetics and personal care products at low levels. It may be employed in household products as a scent additive in cleaning products and air fresheners. In industrial manufacturing, it serves as a synthesis intermediate for aroma chemicals or as a fragrance additive in coatings and inks. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1858.02
    methanol 2346.42
    isopropanol 1340.59
    water 1.15
    ethyl acetate 2172.28
    n-propanol 1424.5
    acetone 4783.16
    n-butanol 1227.05
    acetonitrile 3082.45
    DMF 7009.11
    toluene 1749.65
    isobutanol 1029.64
    1,4-dioxane 4329.12
    methyl acetate 2418.57
    THF 4430.76
    2-butanone 2972.87
    n-pentanol 734.96
    sec-butanol 1028.89
    n-hexane 31.69
    ethylene glycol 298.98
    NMP 4937.52
    cyclohexane 233.87
    DMSO 4558.1
    n-butyl acetate 1159.67
    n-octanol 360.84
    chloroform 6984.24
    n-propyl acetate 1118.35
    acetic acid 1905.35
    dichloromethane 7009.98
    cyclohexanone 5690.05
    propylene glycol 485.6
    isopropyl acetate 1134.6
    DMAc 4241.58
    2-ethoxyethanol 1177.6
    isopentanol 873.92
    n-heptane 29.69
    ethyl formate 1662.94
    1,2-dichloroethane 4086.97
    n-hexanol 559.01
    2-methoxyethanol 2328.28
    isobutyl acetate 691.53
    tetrachloromethane 725.22
    n-pentyl acetate 822.51
    transcutol 3405.02
    n-heptanol 280.17
    ethylbenzene 559.38
    MIBK 916.58
    2-propoxyethanol 1136.99
    tert-butanol 1281.17
    MTBE 1279.08
    2-butoxyethanol 607.31
    propionic acid 1353.49
    o-xylene 717.25
    formic acid 489.58
    diethyl ether 1329.86
    m-xylene 772.36
    p-xylene 798.4
    chlorobenzene 2643.3
    dimethyl carbonate 869.29
    n-octane 21.24
    formamide 1148.36
    cyclopentanone 5096.34
    2-pentanone 1953.33
    anisole 1336.6
    cyclopentyl methyl ether 1675.09
    gamma-butyrolactone 4717.53
    1-methoxy-2-propanol 1498.82
    pyridine 5142.03
    3-pentanone 1497.57
    furfural 4149.67
    n-dodecane 27.55
    diethylene glycol 884.52
    diisopropyl ether 292.42
    tert-amyl alcohol 948.68
    acetylacetone 2586.43
    n-hexadecane 33.88
    acetophenone 1339.92
    methyl propionate 1675.65
    isopentyl acetate 963.96
    trichloroethylene 8434.36
    n-nonanol 316.99
    cyclohexanol 1715.49
    benzyl alcohol 1216.97
    2-ethylhexanol 331.87
    isooctanol 240.19
    dipropyl ether 407.94
    1,2-dichlorobenzene 1858.75
    ethyl lactate 427.0
    propylene carbonate 2358.07
    n-methylformamide 2641.42
    2-pentanol 633.27
    n-pentane 40.26
    1-propoxy-2-propanol 752.11
    1-methoxy-2-propyl acetate 1118.26
    2-(2-methoxypropoxy) propanol 644.05
    mesitylene 407.83
    ε-caprolactone 3278.62
    p-cymene 248.66
    epichlorohydrin 4954.15
    1,1,1-trichloroethane 3537.58
    2-aminoethanol 663.19
    morpholine-4-carbaldehyde 4628.23
    sulfolane 4825.8
    2,2,4-trimethylpentane 41.52
    2-methyltetrahydrofuran 3005.32
    n-hexyl acetate 1109.4
    isooctane 30.52
    2-(2-butoxyethoxy)ethanol 945.95
    sec-butyl acetate 657.25
    tert-butyl acetate 1091.51
    decalin 92.46
    glycerin 661.07
    diglyme 2037.57
    acrylic acid 1294.1
    isopropyl myristate 348.22
    n-butyric acid 1837.93
    acetyl acetate 1388.86
    di(2-ethylhexyl) phthalate 363.19
    ethyl propionate 837.92
    nitromethane 4531.72
    1,2-diethoxyethane 1251.31
    benzonitrile 2108.36
    trioctyl phosphate 238.96
    1-bromopropane 1583.96
    gamma-valerolactone 6163.35
    n-decanol 222.58
    triethyl phosphate 324.68
    4-methyl-2-pentanol 306.68
    propionitrile 1862.89
    vinylene carbonate 2580.2
    1,1,2-trichlorotrifluoroethane 2421.45
    DMS 1051.87
    cumene 282.18
    2-octanol 256.08
    2-hexanone 1043.0
    octyl acetate 470.49
    limonene 400.21
    1,2-dimethoxyethane 2348.36
    ethyl orthosilicate 302.94
    tributyl phosphate 326.85
    diacetone alcohol 1043.59
    N,N-dimethylaniline 694.14
    acrylonitrile 2617.85
    aniline 1860.07
    1,3-propanediol 1060.28
    bromobenzene 2842.27
    dibromomethane 3847.83
    1,1,2,2-tetrachloroethane 5203.96
    2-methyl-cyclohexyl acetate 600.36
    tetrabutyl urea 457.88
    diisobutyl methanol 201.29
    2-phenylethanol 792.52
    styrene 955.14
    dioctyl adipate 522.74
    dimethyl sulfate 1322.2
    ethyl butyrate 716.33
    methyl lactate 641.96
    butyl lactate 578.91
    diethyl carbonate 526.41
    propanediol butyl ether 683.81
    triethyl orthoformate 469.24
    p-tert-butyltoluene 236.66
    methyl 4-tert-butylbenzoate 770.52
    morpholine 4556.55
    tert-butylamine 668.25
    n-dodecanol 165.93
    dimethoxymethane 2285.06
    ethylene carbonate 2123.42
    cyrene 868.12
    2-ethoxyethyl acetate 1252.52
    2-ethylhexyl acetate 753.23
    1,2,4-trichlorobenzene 2218.01
    4-methylpyridine 4892.84
    dibutyl ether 503.93
    2,6-dimethyl-4-heptanol 201.29
    DEF 2510.81
    dimethyl isosorbide 1285.44
    tetrachloroethylene 3129.61
    eugenol 758.07
    triacetin 1055.69
    span 80 626.26
    1,4-butanediol 432.86
    1,1-dichloroethane 3854.82
    2-methyl-1-pentanol 610.61
    methyl formate 2249.53
    2-methyl-1-butanol 896.04
    n-decane 45.95
    butyronitrile 1978.25
    3,7-dimethyl-1-octanol 324.48
    1-chlorooctane 287.17
    1-chlorotetradecane 112.9
    n-nonane 39.48
    undecane 34.16
    tert-butylcyclohexane 68.52
    cyclooctane 43.1
    cyclopentanol 1613.42
    tetrahydropyran 3733.73
    tert-amyl methyl ether 778.81
    2,5,8-trioxanonane 1255.97
    1-hexene 265.3
    2-isopropoxyethanol 747.04
    2,2,2-trifluoroethanol 646.89
    methyl butyrate 1418.62

    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