3,4-Dimethyl-5-pentyl-2-furanpentanoic acid

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  • Identifiers

    CAS number
    116627-43-1

    Molecular formula
    C16H26O3

    SMILES
    CCCCCC1=C(C(=C(O1)CCCCC(=O)O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Fatty 53.85%
    Roasted 37.35%
    Meaty 34.3%
    Waxy 33.91%
    Dairy 33.62%
    Creamy 32.93%
    Nutty 32.0%
    Cheesy 31.6%
    Milky 30.62%
    Fruity 30.48%

     

    Flavor
    Fatty 33.58%
    Herbal 30.09%
    Oily 29.89%
    Mild 27.93%
    Earthy 25.11%
    Woody 24.54%
    Musty 23.46%
    Odorless 23.26%
    Cheese 23.22%
    Bland 23.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    8.27 (weak base)

    Molecular weight
    266.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    365°C

    Flash point

    • 189.45 ˚C est.

  • Synonyms

    • 3,4-Dimethyl-5-pentyl-2-furanpentanoic acid
    • 5-(3,4-dimethyl-5-pentylfuran-2-yl)-pentanoic acid
    • 5-(5-pentyl-3,4-dimethylfuran-2-yl)-pentanoic acid
    • 5D5
    • CHEBI:184235
    • DTXSID601261788
    • LMFA01150024
    • 5-(3,4-Dimethyl-5-pentylfuran-2-yl)pentanoic acid
    • 5-(3,4-dimethyl-5-pentyluran-2-yl)pentanoic acid
    • 116627-43-1
    • 116627-43-1

  • Applications

    3,4-Dimethyl-5-pentyl-2-furanpentanoic acid (CAS 116627-43-1) is a furan-based carboxylic acid whose primary applications are in fragrance, where it may serve as an odorant ingredient and a potential fixative; it may also be used as a fragrance component in cosmetics and personal care products; in the household products segment it can be employed as a scent additive for cleaners and air fresheners; it may function as an odorant additive in coatings and inks; and in industrial manufacturing it can serve as an intermediate in the synthesis of aroma chemicals and other specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1610.84
    methanol 1716.85
    isopropanol 1569.92
    water 0.15
    ethyl acetate 967.69
    n-propanol 1361.02
    acetone 1725.26
    n-butanol 1128.73
    acetonitrile 501.62
    DMF 1872.36
    toluene 333.6
    isobutanol 1006.45
    1,4-dioxane 2388.74
    methyl acetate 800.39
    THF 2401.23
    2-butanone 1252.77
    n-pentanol 899.26
    sec-butanol 1164.66
    n-hexane 67.97
    ethylene glycol 61.06
    NMP 707.23
    cyclohexane 90.91
    DMSO 1071.81
    n-butyl acetate 767.2
    n-octanol 176.62
    chloroform 1521.55
    n-propyl acetate 714.78
    acetic acid 423.46
    dichloromethane 1405.11
    cyclohexanone 1284.49
    propylene glycol 175.21
    isopropyl acetate 710.3
    DMAc 1668.14
    2-ethoxyethanol 1263.91
    isopentanol 958.46
    n-heptane 14.29
    ethyl formate 468.6
    1,2-dichloroethane 1078.23
    n-hexanol 612.98
    2-methoxyethanol 1399.95
    isobutyl acetate 597.64
    tetrachloromethane 170.06
    n-pentyl acetate 442.15
    transcutol 1691.29
    n-heptanol 209.27
    ethylbenzene 204.67
    MIBK 636.75
    2-propoxyethanol 1141.12
    tert-butanol 1539.49
    MTBE 1892.25
    2-butoxyethanol 476.34
    propionic acid 378.2
    o-xylene 192.63
    formic acid 100.78
    diethyl ether 1585.54
    m-xylene 221.27
    p-xylene 284.67
    chlorobenzene 432.68
    dimethyl carbonate 178.84
    n-octane 12.48
    formamide 203.3
    cyclopentanone 1158.58
    2-pentanone 1033.31
    anisole 519.81
    cyclopentyl methyl ether 834.16
    gamma-butyrolactone 1002.83
    1-methoxy-2-propanol 1084.1
    pyridine 957.45
    3-pentanone 618.35
    furfural 708.27
    n-dodecane 12.24
    diethylene glycol 487.24
    diisopropyl ether 308.86
    tert-amyl alcohol 1179.42
    acetylacetone 821.65
    n-hexadecane 14.57
    acetophenone 413.92
    methyl propionate 602.42
    isopentyl acetate 760.7
    trichloroethylene 1375.05
    n-nonanol 168.48
    cyclohexanol 700.97
    benzyl alcohol 431.76
    2-ethylhexanol 264.6
    isooctanol 189.29
    dipropyl ether 332.0
    1,2-dichlorobenzene 365.65
    ethyl lactate 204.03
    propylene carbonate 551.87
    n-methylformamide 565.61
    2-pentanol 698.34
    n-pentane 42.6
    1-propoxy-2-propanol 656.98
    1-methoxy-2-propyl acetate 616.43
    2-(2-methoxypropoxy) propanol 349.0
    mesitylene 131.96
    ε-caprolactone 1046.19
    p-cymene 89.49
    epichlorohydrin 1569.31
    1,1,1-trichloroethane 745.97
    2-aminoethanol 300.15
    morpholine-4-carbaldehyde 1104.0
    sulfolane 841.32
    2,2,4-trimethylpentane 40.81
    2-methyltetrahydrofuran 1637.76
    n-hexyl acetate 467.48
    isooctane 28.77
    2-(2-butoxyethoxy)ethanol 550.34
    sec-butyl acetate 529.3
    tert-butyl acetate 772.85
    decalin 51.17
    glycerin 187.96
    diglyme 1046.58
    acrylic acid 193.85
    isopropyl myristate 170.9
    n-butyric acid 802.55
    acetyl acetate 372.51
    di(2-ethylhexyl) phthalate 160.28
    ethyl propionate 491.03
    nitromethane 697.22
    1,2-diethoxyethane 918.67
    benzonitrile 388.45
    trioctyl phosphate 108.11
    1-bromopropane 736.1
    gamma-valerolactone 1670.46
    n-decanol 124.05
    triethyl phosphate 156.94
    4-methyl-2-pentanol 359.53
    propionitrile 579.05
    vinylene carbonate 450.29
    1,1,2-trichlorotrifluoroethane 586.04
    DMS 327.68
    cumene 138.26
    2-octanol 166.93
    2-hexanone 754.62
    octyl acetate 216.27
    limonene 140.78
    1,2-dimethoxyethane 2222.67
    ethyl orthosilicate 180.65
    tributyl phosphate 154.17
    diacetone alcohol 660.73
    N,N-dimethylaniline 289.21
    acrylonitrile 445.33
    aniline 437.42
    1,3-propanediol 651.49
    bromobenzene 428.53
    dibromomethane 915.93
    1,1,2,2-tetrachloroethane 1245.09
    2-methyl-cyclohexyl acetate 316.35
    tetrabutyl urea 185.72
    diisobutyl methanol 142.56
    2-phenylethanol 359.99
    styrene 274.43
    dioctyl adipate 224.16
    dimethyl sulfate 253.83
    ethyl butyrate 406.11
    methyl lactate 189.15
    butyl lactate 269.41
    diethyl carbonate 226.95
    propanediol butyl ether 331.48
    triethyl orthoformate 277.11
    p-tert-butyltoluene 91.61
    methyl 4-tert-butylbenzoate 299.83
    morpholine 2937.06
    tert-butylamine 905.2
    n-dodecanol 92.84
    dimethoxymethane 1178.92
    ethylene carbonate 466.99
    cyrene 317.42
    2-ethoxyethyl acetate 614.52
    2-ethylhexyl acetate 542.59
    1,2,4-trichlorobenzene 397.09
    4-methylpyridine 1047.91
    dibutyl ether 325.22
    2,6-dimethyl-4-heptanol 142.56
    DEF 1021.2
    dimethyl isosorbide 541.36
    tetrachloroethylene 739.43
    eugenol 308.25
    triacetin 345.2
    span 80 290.17
    1,4-butanediol 313.48
    1,1-dichloroethane 1102.99
    2-methyl-1-pentanol 762.48
    methyl formate 317.03
    2-methyl-1-butanol 888.38
    n-decane 21.41
    butyronitrile 785.94
    3,7-dimethyl-1-octanol 199.16
    1-chlorooctane 125.49
    1-chlorotetradecane 47.76
    n-nonane 18.85
    undecane 15.52
    tert-butylcyclohexane 50.61
    cyclooctane 18.43
    cyclopentanol 669.54
    tetrahydropyran 2281.2
    tert-amyl methyl ether 879.89
    2,5,8-trioxanonane 635.01
    1-hexene 378.4
    2-isopropoxyethanol 871.86
    2,2,2-trifluoroethanol 123.54
    methyl butyrate 740.16

    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