Propyl 5-methylfuran-2-carboxylate

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  • Identifiers

    CAS number
    114430-33-0

    Molecular formula
    C9H12O3

    SMILES
    CCCOC(=O)C1=CC=C(O1)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 70.39%
    Caramellic 61.09%
    Sweet 59.54%
    Floral 46.58%
    Herbal 40.2%
    Winey 35.52%
    Green 35.35%
    Earthy 33.72%
    Nutty 33.31%
    Burnt 32.49%

     

    Flavor
    Fruity 74.79%
    Sweet 61.46%
    Caramel 41.12%
    Grape 35.81%
    Berry 30.94%
    Balsam 26.72%
    Tobacco 26.31%
    Powdery 26.12%
    Musty 25.78%
    Creamy 25.68%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    6.57 (neutral)

    Molecular weight
    168.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    227°C

    Flash point

    • 90.4 ˚C est.

  • Synonyms

    • 114430-33-0
    • PROPYL 5-METHYLFURAN-2-CARBOXYLATE
    • SCHEMBL21594660
    • DTXSID80655971
    • AKOS008949253
    • 114430-33-0

  • Applications

    Propyl 5-methylfuran-2-carboxylate is primarily used as a fragrance intermediate and odorant precursor in perfumery, contributing green, fruity, or leafy notes to a wide range of formulations; it also serves as a processing aid or solvent in cosmetics and personal care products, coatings and inks, and certain specialty cleaning formulations; as an organic-synthesis building block, it provides access to more complex furan-containing intermediates for pharmaceutical and agrochemical research; and it may be evaluated as a specialty solvent or formulation component where furan esters are compatible with the intended system.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 725.03
    methanol 1105.29
    isopropanol 513.04
    water 1.28
    ethyl acetate 377.2
    n-propanol 535.28
    acetone 667.83
    n-butanol 561.85
    acetonitrile 350.36
    DMF 1545.95
    toluene 304.43
    isobutanol 413.96
    1,4-dioxane 747.93
    methyl acetate 375.19
    THF 810.49
    2-butanone 454.64
    n-pentanol 384.48
    sec-butanol 475.33
    n-hexane 28.44
    ethylene glycol 205.22
    NMP 724.52
    cyclohexane 79.57
    DMSO 801.84
    n-butyl acetate 360.94
    n-octanol 196.04
    chloroform 1122.25
    n-propyl acetate 225.16
    acetic acid 692.45
    dichloromethane 1077.13
    cyclohexanone 641.59
    propylene glycol 227.11
    isopropyl acetate 243.45
    DMAc 967.48
    2-ethoxyethanol 489.09
    isopentanol 482.9
    n-heptane 19.24
    ethyl formate 369.77
    1,2-dichloroethane 710.32
    n-hexanol 336.35
    2-methoxyethanol 956.66
    isobutyl acetate 158.88
    tetrachloromethane 113.01
    n-pentyl acetate 192.3
    transcutol 972.89
    n-heptanol 155.75
    ethylbenzene 174.74
    MIBK 244.57
    2-propoxyethanol 487.54
    tert-butanol 636.12
    MTBE 424.65
    2-butoxyethanol 275.18
    propionic acid 326.09
    o-xylene 197.5
    formic acid 274.98
    diethyl ether 336.08
    m-xylene 192.17
    p-xylene 235.42
    chlorobenzene 426.39
    dimethyl carbonate 191.18
    n-octane 15.56
    formamide 411.07
    cyclopentanone 569.87
    2-pentanone 380.02
    anisole 337.99
    cyclopentyl methyl ether 322.05
    gamma-butyrolactone 582.86
    1-methoxy-2-propanol 589.27
    pyridine 751.5
    3-pentanone 250.94
    furfural 751.57
    n-dodecane 20.19
    diethylene glycol 454.91
    diisopropyl ether 94.31
    tert-amyl alcohol 527.29
    acetylacetone 419.62
    n-hexadecane 23.0
    acetophenone 302.38
    methyl propionate 319.16
    isopentyl acetate 316.19
    trichloroethylene 1303.11
    n-nonanol 164.7
    cyclohexanol 466.23
    benzyl alcohol 373.67
    2-ethylhexanol 186.87
    isooctanol 128.26
    dipropyl ether 127.53
    1,2-dichlorobenzene 343.27
    ethyl lactate 148.96
    propylene carbonate 403.51
    n-methylformamide 540.7
    2-pentanol 340.26
    n-pentane 33.07
    1-propoxy-2-propanol 298.9
    1-methoxy-2-propyl acetate 274.26
    2-(2-methoxypropoxy) propanol 299.11
    mesitylene 114.64
    ε-caprolactone 512.0
    p-cymene 95.25
    epichlorohydrin 843.09
    1,1,1-trichloroethane 512.12
    2-aminoethanol 345.77
    morpholine-4-carbaldehyde 737.76
    sulfolane 661.74
    2,2,4-trimethylpentane 31.9
    2-methyltetrahydrofuran 524.82
    n-hexyl acetate 308.05
    isooctane 22.05
    2-(2-butoxyethoxy)ethanol 391.6
    sec-butyl acetate 164.62
    tert-butyl acetate 262.44
    decalin 46.58
    glycerin 309.41
    diglyme 646.45
    acrylic acid 331.33
    isopropyl myristate 111.66
    n-butyric acid 538.95
    acetyl acetate 244.87
    di(2-ethylhexyl) phthalate 132.48
    ethyl propionate 200.11
    nitromethane 719.12
    1,2-diethoxyethane 321.29
    benzonitrile 390.85
    trioctyl phosphate 90.86
    1-bromopropane 361.48
    gamma-valerolactone 804.66
    n-decanol 123.53
    triethyl phosphate 109.74
    4-methyl-2-pentanol 187.0
    propionitrile 352.27
    vinylene carbonate 441.79
    1,1,2-trichlorotrifluoroethane 553.62
    DMS 228.53
    cumene 115.65
    2-octanol 126.65
    2-hexanone 250.25
    octyl acetate 153.59
    limonene 138.18
    1,2-dimethoxyethane 778.3
    ethyl orthosilicate 106.82
    tributyl phosphate 110.4
    diacetone alcohol 325.07
    N,N-dimethylaniline 232.84
    acrylonitrile 453.35
    aniline 387.97
    1,3-propanediol 504.45
    bromobenzene 431.3
    dibromomethane 666.88
    1,1,2,2-tetrachloroethane 977.84
    2-methyl-cyclohexyl acetate 173.11
    tetrabutyl urea 158.12
    diisobutyl methanol 116.02
    2-phenylethanol 297.58
    styrene 241.29
    dioctyl adipate 161.71
    dimethyl sulfate 249.17
    ethyl butyrate 186.49
    methyl lactate 209.8
    butyl lactate 162.95
    diethyl carbonate 147.32
    propanediol butyl ether 290.16
    triethyl orthoformate 137.94
    p-tert-butyltoluene 92.22
    methyl 4-tert-butylbenzoate 219.96
    morpholine 881.86
    tert-butylamine 392.52
    n-dodecanol 96.54
    dimethoxymethane 565.87
    ethylene carbonate 355.17
    cyrene 242.23
    2-ethoxyethyl acetate 251.42
    2-ethylhexyl acetate 233.8
    1,2,4-trichlorobenzene 386.74
    4-methylpyridine 745.93
    dibutyl ether 174.17
    2,6-dimethyl-4-heptanol 116.02
    DEF 529.66
    dimethyl isosorbide 356.35
    tetrachloroethylene 613.78
    eugenol 264.39
    triacetin 219.48
    span 80 240.38
    1,4-butanediol 232.2
    1,1-dichloroethane 646.28
    2-methyl-1-pentanol 355.68
    methyl formate 433.63
    2-methyl-1-butanol 447.84
    n-decane 28.52
    butyronitrile 440.0
    3,7-dimethyl-1-octanol 183.96
    1-chlorooctane 119.25
    1-chlorotetradecane 56.64
    n-nonane 25.78
    undecane 23.61
    tert-butylcyclohexane 39.83
    cyclooctane 22.56
    cyclopentanol 385.57
    tetrahydropyran 628.33
    tert-amyl methyl ether 312.8
    2,5,8-trioxanonane 487.14
    1-hexene 144.28
    2-isopropoxyethanol 315.73
    2,2,2-trifluoroethanol 189.34
    methyl butyrate 324.8

    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