3-((2-Methyl-3-furyl)thio)butanal

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  • Identifiers

    CAS number
    915971-43-6

    Molecular formula
    C9H12O2S

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

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Meaty 75.53%
    Roasted 72.51%
    Sulfurous 43.59%
    Savory 41.94%
    Beefy 41.15%
    Cooked 40.65%
    Coffee 40.6%
    Nutty 37.15%
    Burnt 34.48%
    Onion 34.1%

     

    Flavor
    Roasted 50.01%
    Sulfury 46.94%
    Onion 46.15%
    Meaty 43.66%
    Sulfurous 39.65%
    Cooked 32.2%
    Burnt 30.91%
    Vegetable 30.27%
    Metallic 29.72%
    Green 29.08%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    4.77 (weak acid)

    Molecular weight
    184.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    264°C

    Flash point

    • 111.07 ˚C est.

    Solubility expt.

    • Practically insoluble to insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Methyl thiofuryl butanal
    • FEMA No. 4501
    • 3-((2-Methyl-3-furyl)thio)butanal
    • UNII-YW47186L5A
    • 3-((2-Methyl-3-furyl)sulfanyl)butanal
    • YW47186L5A
    • Butanal, 3-((2-methyl-3-furanyl)thio)-
    • 915971-43-6
    • (+-)-3-((2-Methyl-3-furyl)thio)butanal
    • 3-((2-Methyl-3-furyl)thio)butanal, (+-)-
    • 3-((2-METHYL-3-FURANYL)THIO)BUTANAL
    • (+/-)-3-((2-METHYL-3-FURYL)THIO)BUTANAL
    • 3-((2-METHYL-3-FURYL)THIO)BUTANAL, (+/-)-
    • 3-[(2-methyl-3-furyl)thio]butanal
    • SCHEMBL920490
    • DTXSID10919634
    • KOVPWECWUZGDHY-UHFFFAOYSA-N
    • 3-((2-Methylfuran-3-yl)thio)butanal
    • 3-[(2-Methylfuran-3-yl)sulfanyl]butanal
    • 3-(Methyl furan-3-yl)sulfanyl(2-butanal)
    • NS00122922
    • Q27294740

  • Applications

    3-((2-Methyl-3-furyl)thio)butanal, CAS 915971-43-6, is primarily employed as a fragrance and flavor intermediate: it serves as a key aroma ingredient in perfumery and as a building block for fragrance formulations; it is also evaluated for cosmetic and personal care applications as a fragrance component; in household products such as cleaners and air fresheners as a scent additive; in industrial manufacturing as an intermediate for synthesizing more complex fragrance compounds; and it may find use in polymers/plastics or coatings as a scent-enhancing additive or controlled-release fragrance component, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 213.85
    methanol 273.23
    isopropanol 139.01
    water 1.51
    ethyl acetate 402.7
    n-propanol 162.97
    acetone 1005.43
    n-butanol 134.51
    acetonitrile 463.35
    DMF 1591.59
    toluene 231.41
    isobutanol 120.06
    1,4-dioxane 753.99
    methyl acetate 582.76
    THF 967.12
    2-butanone 691.37
    n-pentanol 102.84
    sec-butanol 140.34
    n-hexane 5.22
    ethylene glycol 135.78
    NMP 1336.9
    cyclohexane 16.88
    DMSO 2138.11
    n-butyl acetate 246.26
    n-octanol 74.83
    chloroform 1000.94
    n-propyl acetate 241.69
    acetic acid 372.97
    dichloromethane 1156.85
    cyclohexanone 875.76
    propylene glycol 154.77
    isopropyl acetate 200.23
    DMAc 1136.86
    2-ethoxyethanol 316.36
    isopentanol 129.2
    n-heptane 6.25
    ethyl formate 339.25
    1,2-dichloroethane 785.46
    n-hexanol 114.98
    2-methoxyethanol 553.8
    isobutyl acetate 147.55
    tetrachloromethane 127.07
    n-pentyl acetate 165.05
    transcutol 1088.26
    n-heptanol 59.7
    ethylbenzene 109.66
    MIBK 206.79
    2-propoxyethanol 280.74
    tert-butanol 202.53
    MTBE 198.38
    2-butoxyethanol 163.0
    propionic acid 312.44
    o-xylene 153.24
    formic acid 190.6
    diethyl ether 162.41
    m-xylene 149.96
    p-xylene 148.99
    chlorobenzene 463.54
    dimethyl carbonate 248.69
    n-octane 3.61
    formamide 390.99
    cyclopentanone 1218.66
    2-pentanone 379.7
    anisole 391.3
    cyclopentyl methyl ether 351.31
    gamma-butyrolactone 1299.59
    1-methoxy-2-propanol 363.51
    pyridine 744.16
    3-pentanone 329.88
    furfural 1312.7
    n-dodecane 4.32
    diethylene glycol 313.65
    diisopropyl ether 50.16
    tert-amyl alcohol 189.09
    acetylacetone 602.78
    n-hexadecane 5.22
    acetophenone 394.73
    methyl propionate 400.9
    isopentyl acetate 222.8
    trichloroethylene 1738.12
    n-nonanol 65.44
    cyclohexanol 191.43
    benzyl alcohol 270.12
    2-ethylhexanol 84.6
    isooctanol 55.42
    dipropyl ether 79.52
    1,2-dichlorobenzene 444.19
    ethyl lactate 148.1
    propylene carbonate 602.2
    n-methylformamide 688.57
    2-pentanol 85.27
    n-pentane 4.95
    1-propoxy-2-propanol 201.05
    1-methoxy-2-propyl acetate 309.16
    2-(2-methoxypropoxy) propanol 238.54
    mesitylene 86.64
    ε-caprolactone 641.27
    p-cymene 71.62
    epichlorohydrin 1315.6
    1,1,1-trichloroethane 645.73
    2-aminoethanol 174.55
    morpholine-4-carbaldehyde 1087.41
    sulfolane 1809.71
    2,2,4-trimethylpentane 8.37
    2-methyltetrahydrofuran 614.33
    n-hexyl acetate 240.97
    isooctane 5.76
    2-(2-butoxyethoxy)ethanol 303.38
    sec-butyl acetate 158.78
    tert-butyl acetate 248.11
    decalin 16.84
    glycerin 276.13
    diglyme 595.99
    acrylic acid 361.69
    isopropyl myristate 82.96
    n-butyric acid 283.17
    acetyl acetate 285.82
    di(2-ethylhexyl) phthalate 111.38
    ethyl propionate 212.55
    nitromethane 1266.57
    1,2-diethoxyethane 259.83
    benzonitrile 420.22
    trioctyl phosphate 68.48
    1-bromopropane 225.93
    gamma-valerolactone 1403.76
    n-decanol 49.96
    triethyl phosphate 115.0
    4-methyl-2-pentanol 63.36
    propionitrile 278.45
    vinylene carbonate 605.11
    1,1,2-trichlorotrifluoroethane 778.12
    DMS 332.62
    cumene 71.43
    2-octanol 50.57
    2-hexanone 264.9
    octyl acetate 112.64
    limonene 97.52
    1,2-dimethoxyethane 538.09
    ethyl orthosilicate 96.44
    tributyl phosphate 95.55
    diacetone alcohol 322.47
    N,N-dimethylaniline 223.97
    acrylonitrile 484.6
    aniline 318.63
    1,3-propanediol 223.11
    bromobenzene 482.77
    dibromomethane 588.92
    1,1,2,2-tetrachloroethane 1024.1
    2-methyl-cyclohexyl acetate 182.22
    tetrabutyl urea 132.11
    diisobutyl methanol 55.8
    2-phenylethanol 223.45
    styrene 154.71
    dioctyl adipate 147.72
    dimethyl sulfate 555.03
    ethyl butyrate 174.57
    methyl lactate 245.12
    butyl lactate 156.2
    diethyl carbonate 142.88
    propanediol butyl ether 227.59
    triethyl orthoformate 122.96
    p-tert-butyltoluene 68.95
    methyl 4-tert-butylbenzoate 253.14
    morpholine 751.13
    tert-butylamine 93.58
    n-dodecanol 38.17
    dimethoxymethane 478.22
    ethylene carbonate 432.05
    cyrene 337.46
    2-ethoxyethyl acetate 307.27
    2-ethylhexyl acetate 179.57
    1,2,4-trichlorobenzene 555.37
    4-methylpyridine 722.26
    dibutyl ether 82.46
    2,6-dimethyl-4-heptanol 55.8
    DEF 453.38
    dimethyl isosorbide 443.13
    tetrachloroethylene 594.77
    eugenol 238.72
    triacetin 300.82
    span 80 192.68
    1,4-butanediol 107.28
    1,1-dichloroethane 635.68
    2-methyl-1-pentanol 112.53
    methyl formate 595.0
    2-methyl-1-butanol 128.87
    n-decane 6.9
    butyronitrile 232.69
    3,7-dimethyl-1-octanol 91.33
    1-chlorooctane 55.13
    1-chlorotetradecane 21.05
    n-nonane 6.04
    undecane 5.28
    tert-butylcyclohexane 14.81
    cyclooctane 6.32
    cyclopentanol 238.41
    tetrahydropyran 481.44
    tert-amyl methyl ether 159.44
    2,5,8-trioxanonane 391.65
    1-hexene 37.07
    2-isopropoxyethanol 204.19
    2,2,2-trifluoroethanol 218.32
    methyl butyrate 303.44

    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