Heptanoic acid, 2-furanylmethyl ester

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  • Identifiers

    CAS number
    39481-28-2

    Molecular formula
    C12H18O3

    SMILES
    CCCCCCC(=O)OCC1=CC=CO1

  • Odor profile

    Fragrance
    Fruity 82.52%
    Green 70.0%
    Waxy 60.57%
    Sweet 59.02%
    Fatty 55.48%
    Caramellic 55.31%
    Winey 46.44%
    Pineapple 43.64%
    Oily 43.33%
    Peach 39.52%

     

    Flavor
    Fruity 78.94%
    Sweet 55.92%
    Waxy 52.92%
    Green 49.81%
    Pineapple 49.73%
    Oily 45.22%
    Tropical 40.1%
    Creamy 39.1%
    Apple 37.33%
    Wine 37.22%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    6.88 (neutral)

    Molecular weight
    210.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    269°C

    Flash point

    • 120.57 ˚C est.

  • Synonyms

    • Furfuryl heptanoate
    • furan-2-ylmethyl heptanoate
    • 39481-28-2
    • Heptanoic acid, 2-furanylmethyl ester
    • 2-Furanylmethyl heptanoate
    • WR9B9MA2JX
    • 2-Furylmethyl heptanoate #
    • Furfuryl heptanoate, >=98%
    • Heptanoic acid, furfuryl ester
    • SCHEMBL5166825
    • DTXSID40339604
    • 609-701-1

  • Applications

    heptanoic acid, 2-furanylmethyl ester (CAS 39481-28-2) finds applications primarily in fragrance chemistry and cosmetics: it is used as a fragrance ingredient and fragrance intermediate in perfumery, with the 2-furanylmethyl moiety contributing distinctive woody/aromatic notes; it is also employed in cosmetic and personal care formulations as a fragrance component; in household products such as cleaners and air fresheners it serves as an odorant to impart a specific scent profile; it may be used as a flavor/aroma component in limited applications where permitted; and as an organic intermediate it is used to synthesize related esters or other fragrance compounds. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2136.31
    methanol 4143.6
    isopropanol 859.05
    water 0.23
    ethyl acetate 2400.59
    n-propanol 1154.28
    acetone 3145.61
    n-butanol 903.69
    acetonitrile 2600.73
    DMF 2713.02
    toluene 809.78
    isobutanol 744.05
    1,4-dioxane 1713.46
    methyl acetate 1853.14
    THF 2226.47
    2-butanone 2140.92
    n-pentanol 615.64
    sec-butanol 809.54
    n-hexane 32.27
    ethylene glycol 239.99
    NMP 1531.97
    cyclohexane 90.39
    DMSO 4816.57
    n-butyl acetate 980.69
    n-octanol 144.76
    chloroform 3369.55
    n-propyl acetate 1060.83
    acetic acid 1501.32
    dichloromethane 4288.97
    cyclohexanone 2153.69
    propylene glycol 334.09
    isopropyl acetate 1087.31
    DMAc 2519.51
    2-ethoxyethanol 1153.74
    isopentanol 795.12
    n-heptane 14.74
    ethyl formate 927.06
    1,2-dichloroethane 3057.21
    n-hexanol 424.64
    2-methoxyethanol 2006.21
    isobutyl acetate 585.04
    tetrachloromethane 253.86
    n-pentyl acetate 416.39
    transcutol 4038.44
    n-heptanol 139.25
    ethylbenzene 322.87
    MIBK 744.37
    2-propoxyethanol 882.3
    tert-butanol 1007.38
    MTBE 1135.97
    2-butoxyethanol 396.85
    propionic acid 935.15
    o-xylene 383.74
    formic acid 521.17
    diethyl ether 1423.24
    m-xylene 395.38
    p-xylene 409.37
    chlorobenzene 1019.88
    dimethyl carbonate 536.34
    n-octane 7.49
    formamide 1202.71
    cyclopentanone 2079.32
    2-pentanone 1565.98
    anisole 842.54
    cyclopentyl methyl ether 1058.7
    gamma-butyrolactone 2099.41
    1-methoxy-2-propanol 1194.86
    pyridine 2534.36
    3-pentanone 1154.13
    furfural 1761.68
    n-dodecane 9.16
    diethylene glycol 700.19
    diisopropyl ether 249.2
    tert-amyl alcohol 876.83
    acetylacetone 1839.12
    n-hexadecane 11.15
    acetophenone 813.63
    methyl propionate 1439.6
    isopentyl acetate 846.91
    trichloroethylene 4970.54
    n-nonanol 131.86
    cyclohexanol 735.8
    benzyl alcohol 671.43
    2-ethylhexanol 243.87
    isooctanol 125.43
    dipropyl ether 286.69
    1,2-dichlorobenzene 865.13
    ethyl lactate 320.71
    propylene carbonate 1018.36
    n-methylformamide 1374.77
    2-pentanol 517.08
    n-pentane 28.42
    1-propoxy-2-propanol 564.53
    1-methoxy-2-propyl acetate 857.72
    2-(2-methoxypropoxy) propanol 533.23
    mesitylene 205.39
    ε-caprolactone 1588.04
    p-cymene 141.14
    epichlorohydrin 2908.41
    1,1,1-trichloroethane 1786.25
    2-aminoethanol 594.14
    morpholine-4-carbaldehyde 1535.96
    sulfolane 2180.58
    2,2,4-trimethylpentane 32.51
    2-methyltetrahydrofuran 1625.13
    n-hexyl acetate 537.23
    isooctane 22.83
    2-(2-butoxyethoxy)ethanol 779.94
    sec-butyl acetate 673.14
    tert-butyl acetate 930.76
    decalin 54.81
    glycerin 404.29
    diglyme 1518.4
    acrylic acid 763.62
    isopropyl myristate 175.65
    n-butyric acid 1400.74
    acetyl acetate 1129.46
    di(2-ethylhexyl) phthalate 195.84
    ethyl propionate 884.83
    nitromethane 3408.89
    1,2-diethoxyethane 1119.8
    benzonitrile 878.99
    trioctyl phosphate 108.79
    1-bromopropane 1277.0
    gamma-valerolactone 2113.66
    n-decanol 93.48
    triethyl phosphate 229.39
    4-methyl-2-pentanol 265.51
    propionitrile 1332.81
    vinylene carbonate 984.39
    1,1,2-trichlorotrifluoroethane 1557.78
    DMS 688.74
    cumene 185.17
    2-octanol 99.35
    2-hexanone 911.94
    octyl acetate 212.99
    limonene 212.96
    1,2-dimethoxyethane 1767.55
    ethyl orthosilicate 218.18
    tributyl phosphate 181.67
    diacetone alcohol 875.02
    N,N-dimethylaniline 449.04
    acrylonitrile 1811.38
    aniline 962.69
    1,3-propanediol 808.85
    bromobenzene 1172.6
    dibromomethane 2496.57
    1,1,2,2-tetrachloroethane 3294.74
    2-methyl-cyclohexyl acetate 390.51
    tetrabutyl urea 232.88
    diisobutyl methanol 144.36
    2-phenylethanol 491.11
    styrene 523.03
    dioctyl adipate 309.47
    dimethyl sulfate 782.0
    ethyl butyrate 575.72
    methyl lactate 470.27
    butyl lactate 320.53
    diethyl carbonate 393.88
    propanediol butyl ether 417.15
    triethyl orthoformate 323.73
    p-tert-butyltoluene 127.87
    methyl 4-tert-butylbenzoate 424.13
    morpholine 2490.21
    tert-butylamine 525.13
    n-dodecanol 70.03
    dimethoxymethane 1508.86
    ethylene carbonate 849.46
    cyrene 460.95
    2-ethoxyethyl acetate 770.48
    2-ethylhexyl acetate 596.27
    1,2,4-trichlorobenzene 1021.48
    4-methylpyridine 2243.19
    dibutyl ether 294.53
    2,6-dimethyl-4-heptanol 144.36
    DEF 1770.43
    dimethyl isosorbide 803.81
    tetrachloroethylene 1971.24
    eugenol 432.12
    triacetin 629.05
    span 80 375.31
    1,4-butanediol 313.56
    1,1-dichloroethane 2324.06
    2-methyl-1-pentanol 574.76
    methyl formate 907.99
    2-methyl-1-butanol 739.03
    n-decane 14.29
    butyronitrile 1244.36
    3,7-dimethyl-1-octanol 211.47
    1-chlorooctane 119.8
    1-chlorotetradecane 44.11
    n-nonane 12.49
    undecane 10.82
    tert-butylcyclohexane 43.78
    cyclooctane 20.55
    cyclopentanol 630.79
    tetrahydropyran 1805.58
    tert-amyl methyl ether 700.82
    2,5,8-trioxanonane 1022.36
    1-hexene 281.12
    2-isopropoxyethanol 743.64
    2,2,2-trifluoroethanol 371.01
    methyl butyrate 1275.28

    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