3-(5-Methyl-2-furyl)butanal

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  • Identifiers

    CAS number
    31704-80-0

    Molecular formula
    C9H12O2

    SMILES
    CC1=CC=C(O1)C(C)CC=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 89.68%
    Fruity 77.87%
    Floral 55.61%
    Fatty 55.25%
    Vegetable 44.65%
    Fresh 41.03%
    Aldehydic 37.55%
    Leafy 32.38%
    Melon 31.44%
    Nutty 31.09%

     

    Flavor
    Green 32.99%
    Sweet 30.75%
    Oily 29.88%
    Roasted 28.73%
    Nutty 28.18%
    Earthy 28.02%
    Musty 27.08%
    Fatty 25.78%
    Spicy 25.58%
    Caramel 25.44%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    6.38 (neutral)

    Molecular weight
    152.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 93.00 to 94.00 °C. @ 14.00 mm Hg

    Flash point

    • 83.0 ˚C est.

    Solubility expt.

    • Insoluble in water; Soluble in oils
    • Soluble (in ethanol)

  • Synonyms

    • 31704-80-0
    • 3-(5-methylfuran-2-yl)butanal
    • 3-(5-Methyl-2-furyl)butanal
    • 3-(5-Methyl-2-furyl)butyraldehyde
    • FEMA No. 3307
    • HMR4SK847T
    • 2-Furanpropanal, .beta.,5-dimethyl-
    • beta5-Dimethyl-2-furanpropanal
    • 3-(5-Methyl-2-furanyl)butanal
    • 2-Furanpropanal, beta5-dimethyl-
    • 2-Furanpropanal, beta,5-dimethyl-
    • EINECS 250-771-4
    • beta5-Dimethyl-2-furanpropionaldehyde
    • 2-Furanpropionaldehyde, beta5-dimethyl-
    • 3-(5-METHYL-2-FURYL) BUTANAL
    • 2-Furanpropionaldehyde, .beta.,5-dimethyl-
    • beta,5-Dimethyl-2-furanpropanal
    • DTXSID10865607
    • 3-(5-METHYLFURYL)BUTANAL
    • 3-(5-methyl-2-furyl)-butyraldehyde
    • .BETA.,5-DIMETHYL-2-FURANPROPANAL
    • 3-(5-METHYLFURAN-2-YL)BUTYRALDEHYDE
    • 3-(5-METHYL-2-FURYL)BUTANAL [FHFI]
    • (+/-)-3-(5-METHYL-2-FURYL) BUTANAL
    • UNII-HMR4SK847T
    • FEMA 3307
    • MFCD00209519
    • beta,5-Dimethylfuran-2-propionaldehyde
    • 3-(5-METHYL-2-FURYL)-BUTANAL
    • b,5-Dimethyl-2-furanpropanal
    • SCHEMBL1532417
    • 3-(5-methyluran-2-yl)butanal
    • DTXCID20814000
    • CHEBI:179255
    • AKOS022634850
    • 3-(5-Methyl-2-furyl)butanal, >=99%
    • AS-81358
    • NS00050263
    • [rac]-3-(5-methyl-furan-2-yl)-butyraldehyde
    • 2-FURANPROPIONALDEHYDE, BETA,5-DIMETHYL-
    • Q27280010

  • Applications

    3-(5-Methyl-2-furyl)butanal (CAS 31704-80-0) is an aldehyde bearing a furan ring that is primarily used as a chemical synthesis intermediate and as an odorant/fragrance component in industrial formulations. In perfumery and fragrance applications, it is considered as a fragrance ingredient or an intermediate for constructing more complex aroma compounds. In flavor and food contexts, it may be evaluated as a fragrance precursor. In cosmetics and personal care, it can appear as a fragrance ingredient. In household products and cleaners, it may serve as a scenting component or odor additive. In industrial manufacturing, it functions as an intermediate for the synthesis of fragrance-related materials and other specialty compounds. In the polymers and plastics sector, it may act as a building block or reactive aldehyde for aroma-related polymers or resins. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 568.3
    methanol 895.75
    isopropanol 380.35
    water 6.29
    ethyl acetate 500.43
    n-propanol 402.35
    acetone 1239.53
    n-butanol 365.68
    acetonitrile 864.41
    DMF 1462.28
    toluene 250.44
    isobutanol 320.68
    1,4-dioxane 823.59
    methyl acetate 783.24
    THF 1077.41
    2-butanone 916.33
    n-pentanol 280.11
    sec-butanol 358.57
    n-hexane 43.37
    ethylene glycol 219.41
    NMP 1406.38
    cyclohexane 37.12
    DMSO 2185.15
    n-butyl acetate 400.73
    n-octanol 154.49
    chloroform 1715.26
    n-propyl acetate 366.14
    acetic acid 567.35
    dichloromethane 2082.12
    cyclohexanone 847.98
    propylene glycol 243.63
    isopropyl acetate 277.59
    DMAc 1258.71
    2-ethoxyethanol 505.41
    isopentanol 340.23
    n-heptane 18.27
    ethyl formate 443.55
    1,2-dichloroethane 1124.42
    n-hexanol 239.06
    2-methoxyethanol 812.62
    isobutyl acetate 224.35
    tetrachloromethane 246.56
    n-pentyl acetate 238.52
    transcutol 1694.36
    n-heptanol 107.96
    ethylbenzene 186.43
    MIBK 317.3
    2-propoxyethanol 463.26
    tert-butanol 443.63
    MTBE 446.28
    2-butoxyethanol 241.04
    propionic acid 514.87
    o-xylene 195.61
    formic acid 322.91
    diethyl ether 369.46
    m-xylene 177.66
    p-xylene 251.47
    chlorobenzene 546.16
    dimethyl carbonate 279.16
    n-octane 9.79
    formamide 520.33
    cyclopentanone 1226.96
    2-pentanone 546.49
    anisole 501.84
    cyclopentyl methyl ether 459.17
    gamma-butyrolactone 1377.21
    1-methoxy-2-propanol 504.35
    pyridine 777.83
    3-pentanone 447.18
    furfural 1264.34
    n-dodecane 9.51
    diethylene glycol 402.76
    diisopropyl ether 107.4
    tert-amyl alcohol 410.56
    acetylacetone 661.4
    n-hexadecane 11.05
    acetophenone 490.62
    methyl propionate 475.25
    isopentyl acetate 330.22
    trichloroethylene 2193.12
    n-nonanol 121.67
    cyclohexanol 296.73
    benzyl alcohol 347.57
    2-ethylhexanol 149.94
    isooctanol 97.95
    dipropyl ether 153.06
    1,2-dichlorobenzene 549.19
    ethyl lactate 198.77
    propylene carbonate 678.04
    n-methylformamide 772.01
    2-pentanol 231.7
    n-pentane 27.57
    1-propoxy-2-propanol 288.05
    1-methoxy-2-propyl acetate 353.3
    2-(2-methoxypropoxy) propanol 323.0
    mesitylene 114.29
    ε-caprolactone 731.61
    p-cymene 96.66
    epichlorohydrin 1581.55
    1,1,1-trichloroethane 952.29
    2-aminoethanol 334.24
    morpholine-4-carbaldehyde 1069.74
    sulfolane 1779.53
    2,2,4-trimethylpentane 29.4
    2-methyltetrahydrofuran 824.52
    n-hexyl acetate 383.47
    isooctane 19.88
    2-(2-butoxyethoxy)ethanol 429.02
    sec-butyl acetate 239.1
    tert-butyl acetate 317.8
    decalin 42.68
    glycerin 326.82
    diglyme 784.04
    acrylic acid 538.98
    isopropyl myristate 122.65
    n-butyric acid 475.03
    acetyl acetate 342.41
    di(2-ethylhexyl) phthalate 145.25
    ethyl propionate 314.11
    nitromethane 1318.05
    1,2-diethoxyethane 393.43
    benzonitrile 522.13
    trioctyl phosphate 91.39
    1-bromopropane 513.32
    gamma-valerolactone 1233.31
    n-decanol 85.88
    triethyl phosphate 146.0
    4-methyl-2-pentanol 145.07
    propionitrile 505.14
    vinylene carbonate 647.63
    1,1,2-trichlorotrifluoroethane 830.21
    DMS 429.05
    cumene 132.77
    2-octanol 92.46
    2-hexanone 443.27
    octyl acetate 166.15
    limonene 128.85
    1,2-dimethoxyethane 824.11
    ethyl orthosilicate 133.4
    tributyl phosphate 141.66
    diacetone alcohol 387.56
    N,N-dimethylaniline 319.46
    acrylonitrile 752.52
    aniline 390.54
    1,3-propanediol 398.19
    bromobenzene 600.36
    dibromomethane 1140.77
    1,1,2,2-tetrachloroethane 1477.75
    2-methyl-cyclohexyl acetate 225.24
    tetrabutyl urea 177.6
    diisobutyl methanol 87.59
    2-phenylethanol 278.68
    styrene 249.05
    dioctyl adipate 206.54
    dimethyl sulfate 571.67
    ethyl butyrate 261.84
    methyl lactate 266.73
    butyl lactate 219.04
    diethyl carbonate 202.41
    propanediol butyl ether 330.11
    triethyl orthoformate 160.27
    p-tert-butyltoluene 90.99
    methyl 4-tert-butylbenzoate 296.35
    morpholine 859.67
    tert-butylamine 269.33
    n-dodecanol 62.63
    dimethoxymethane 572.15
    ethylene carbonate 471.84
    cyrene 348.34
    2-ethoxyethyl acetate 385.69
    2-ethylhexyl acetate 260.95
    1,2,4-trichlorobenzene 675.29
    4-methylpyridine 805.18
    dibutyl ether 179.18
    2,6-dimethyl-4-heptanol 87.59
    DEF 632.88
    dimethyl isosorbide 525.83
    tetrachloroethylene 908.71
    eugenol 316.85
    triacetin 404.9
    span 80 247.16
    1,4-butanediol 207.59
    1,1-dichloroethane 1063.46
    2-methyl-1-pentanol 301.19
    methyl formate 662.42
    2-methyl-1-butanol 343.47
    n-decane 16.41
    butyronitrile 443.56
    3,7-dimethyl-1-octanol 163.82
    1-chlorooctane 104.93
    1-chlorotetradecane 38.51
    n-nonane 15.96
    undecane 12.02
    tert-butylcyclohexane 43.39
    cyclooctane 14.84
    cyclopentanol 367.33
    tetrahydropyran 606.09
    tert-amyl methyl ether 336.85
    2,5,8-trioxanonane 486.47
    1-hexene 173.29
    2-isopropoxyethanol 336.36
    2,2,2-trifluoroethanol 287.69
    methyl butyrate 462.34

    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