Methyl 3-(furfurylthio)propionate

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  • Identifiers

    CAS number
    94278-26-9

    Molecular formula
    C9H12O3S

    SMILES
    COC(=O)CCSCC1=CC=CO1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sulfurous 76.74%
    Roasted 67.05%
    Coffee 65.49%
    Nutty 60.38%
    Fruity 56.12%
    Meaty 54.65%
    Sweet 51.61%
    Onion 46.47%
    Alliaceous 44.93%
    Savory 43.73%

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  • Properties

    XLogP3-AA
    1.3

    Molecular weight
    200.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    286°C

    Flash point est.
    129.71 ˚C

    Solubility expt.

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

  • Synonyms

    • Methyl 3-(furfurylthio)propionate
    • 94278-26-9
    • Methyl furfuryl mercaptopropionate
    • Methyl 3-((furan-2-ylmethyl)thio)propanoate
    • methyl 3-(furan-2-ylmethylsulfanyl)propanoate
    • L1387H8Y3U
    • EINECS 304-715-1
    • FEMA NO. 4538
    • Methyl 3-{[(furan-2-yl)methyl]sulfanyl}propanoate
    • Propanoic acid, 3-((2-furanylmethyl)thio)-, methyl ester
    • Propanoic acid, 3-[(2-furanylmethyl)thio]-, methyl ester
    • methyl 3-[(2-furanylmethyl)thio]propanoate
    • Methyl 3-((2-furanylmethyl)thio)propanoate
    • UNII-L1387H8Y3U
    • METHYL3-(FURFURYLTHIO)PROPIONATE
    • SCHEMBL9190764
    • Methyl furfuyl mercaptopropionate
    • MXXNUXUTQGTBGJ-UHFFFAOYSA-
    • DTXSID50869225
    • MFCD00053109
    • AKOS009165293
    • DB-003716
    • CS-0365486
    • NS00066551
    • Q27282571
    • Propanoic acid, 3-(2-furanylmethyl)thio-, methyl ester
    • 304-715-1
    • InChI=1/C9H12O3S/c1-11-9(10)4-6-13-7-8-3-2-5-12-8/h2-3,5H,4,6-7H2,1H3

  • Applications

    Methyl furfuryl mercaptopropionate (CAS 94278-26-9) is a sulfur-containing ester valued in the flavor and fragrance industry for imparting the deep caramel-nut nuance of the furan core while adding subtle herbal tones and a warm sulfury after-note that rounds out coffee, chocolate, browned-butter and smoked-meat accords; the molecule is also employed as a synthetic intermediate in cosmetics, a sensory modulator in aquafeed, a metal-odor scavenger in polymer packaging, and a versatile building block for introducing thio-ether linkages in pharmaceutical chemistry.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 235.3
    methanol 378.35
    isopropanol 148.62
    water 2.1
    ethyl acetate 221.42
    n-propanol 142.75
    acetone 477.17
    n-butanol 111.29
    acetonitrile 430.49
    DMF 910.67
    toluene 156.84
    isobutanol 105.28
    1,4-dioxane 812.88
    methyl acetate 312.15
    THF 512.25
    2-butanone 298.51
    n-pentanol 127.05
    sec-butanol 142.08
    n-hexane 4.2
    ethylene glycol 132.87
    NMP 403.54
    cyclohexane 14.76
    DMSO 1344.63
    n-butyl acetate 88.87
    n-octanol 65.63
    chloroform 717.57
    n-propyl acetate 142.8
    acetic acid 388.91
    dichloromethane 762.08
    cyclohexanone 386.38
    propylene glycol 152.59
    isopropyl acetate 102.06
    DMAc 931.11
    2-ethoxyethanol 538.39
    isopentanol 98.41
    n-heptane 4.81
    ethyl formate 198.25
    1,2-dichloroethane 398.16
    n-hexanol 70.37
    2-methoxyethanol 679.24
    isobutyl acetate 92.21
    tetrachloromethane 45.72
    n-pentyl acetate 68.61
    transcutol 1045.11
    n-heptanol 42.78
    ethylbenzene 65.83
    MIBK 105.39
    2-propoxyethanol 236.91
    tert-butanol 223.14
    MTBE 136.73
    2-butoxyethanol 136.3
    propionic acid 171.8
    o-xylene 98.21
    formic acid 256.05
    diethyl ether 124.6
    m-xylene 81.29
    p-xylene 93.93
    chlorobenzene 184.86
    dimethyl carbonate 109.41
    n-octane 3.5
    formamide 448.28
    cyclopentanone 368.29
    2-pentanone 163.37
    anisole 243.71
    cyclopentyl methyl ether 179.76
    gamma-butyrolactone 389.52
    1-methoxy-2-propanol 389.5
    pyridine 588.87
    3-pentanone 146.03
    furfural 599.62
    n-dodecane 4.86
    diethylene glycol 302.96
    diisopropyl ether 26.94
    tert-amyl alcohol 178.51
    acetylacetone 298.76
    n-hexadecane 5.59
    acetophenone 242.69
    methyl propionate 187.22
    isopentyl acetate 88.13
    trichloroethylene 878.14
    n-nonanol 59.8
    cyclohexanol 157.34
    benzyl alcohol 240.42
    2-ethylhexanol 51.7
    isooctanol 40.7
    dipropyl ether 50.14
    1,2-dichlorobenzene 167.74
    ethyl lactate 98.88
    propylene carbonate 195.14
    n-methylformamide 411.3
    2-pentanol 73.71
    n-pentane 3.22
    1-propoxy-2-propanol 142.66
    1-methoxy-2-propyl acetate 133.18
    2-(2-methoxypropoxy) propanol 198.76
    mesitylene 43.74
    ε-caprolactone 279.7
    p-cymene 34.42
    epichlorohydrin 601.63
    1,1,1-trichloroethane 247.48
    2-aminoethanol 188.65
    morpholine-4-carbaldehyde 725.74
    sulfolane 475.67
    2,2,4-trimethylpentane 5.26
    2-methyltetrahydrofuran 306.99
    n-hexyl acetate 106.98
    isooctane 3.16
    2-(2-butoxyethoxy)ethanol 271.67
    sec-butyl acetate 88.51
    tert-butyl acetate 113.48
    decalin 10.94
    glycerin 276.64
    diglyme 491.06
    acrylic acid 204.61
    isopropyl myristate 45.77
    n-butyric acid 185.13
    acetyl acetate 161.65
    di(2-ethylhexyl) phthalate 59.88
    ethyl propionate 109.33
    nitromethane 901.82
    1,2-diethoxyethane 216.45
    benzonitrile 260.62
    trioctyl phosphate 35.29
    1-bromopropane 129.92
    gamma-valerolactone 691.97
    n-decanol 46.37
    triethyl phosphate 56.21
    4-methyl-2-pentanol 45.95
    propionitrile 185.72
    vinylene carbonate 249.7
    1,1,2-trichlorotrifluoroethane 510.55
    DMS 125.89
    cumene 43.89
    2-octanol 37.21
    2-hexanone 148.24
    octyl acetate 59.16
    limonene 47.04
    1,2-dimethoxyethane 673.47
    ethyl orthosilicate 53.08
    tributyl phosphate 46.07
    diacetone alcohol 181.09
    N,N-dimethylaniline 162.6
    acrylonitrile 312.64
    aniline 249.96
    1,3-propanediol 246.81
    bromobenzene 179.14
    dibromomethane 366.53
    1,1,2,2-tetrachloroethane 581.33
    2-methyl-cyclohexyl acetate 86.31
    tetrabutyl urea 75.9
    diisobutyl methanol 33.15
    2-phenylethanol 134.82
    styrene 103.79
    dioctyl adipate 81.65
    dimethyl sulfate 213.53
    ethyl butyrate 79.78
    methyl lactate 142.02
    butyl lactate 76.58
    diethyl carbonate 67.0
    propanediol butyl ether 183.66
    triethyl orthoformate 66.87
    p-tert-butyltoluene 33.11
    methyl 4-tert-butylbenzoate 133.52
    morpholine 799.76
    tert-butylamine 98.52
    n-dodecanol 36.47
    dimethoxymethane 396.7
    ethylene carbonate 185.1
    cyrene 207.76
    2-ethoxyethyl acetate 144.16
    2-ethylhexyl acetate 68.99
    1,2,4-trichlorobenzene 218.92
    4-methylpyridine 491.38
    dibutyl ether 71.17
    2,6-dimethyl-4-heptanol 33.15
    DEF 291.75
    dimethyl isosorbide 224.89
    tetrachloroethylene 334.73
    eugenol 150.91
    triacetin 162.34
    span 80 137.94
    1,4-butanediol 152.13
    1,1-dichloroethane 306.9
    2-methyl-1-pentanol 110.01
    methyl formate 322.58
    2-methyl-1-butanol 94.31
    n-decane 7.58
    butyronitrile 173.36
    3,7-dimethyl-1-octanol 65.97
    1-chlorooctane 38.1
    1-chlorotetradecane 16.87
    n-nonane 6.5
    undecane 5.83
    tert-butylcyclohexane 8.59
    cyclooctane 4.8
    cyclopentanol 151.23
    tetrahydropyran 378.02
    tert-amyl methyl ether 111.84
    2,5,8-trioxanonane 362.7
    1-hexene 28.01
    2-isopropoxyethanol 290.33
    2,2,2-trifluoroethanol 151.35
    methyl butyrate 161.76

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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