Isoamyl heptanoate

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  • Identifiers

    CAS number
    109-25-1

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCC(=O)OCCC(C)C

  • Odor profile

    Fragrance
    Fruity 94.55%
    Green 80.8%
    Winey 68.16%
    Oily 63.88%
    Apple 63.31%
    Herbal 56.54%
    Sweet 53.0%
    Cognac 50.32%
    Fatty 48.99%
    Waxy 47.76%

     

    Flavor
    Fruity 81.19%
    Green 68.05%
    Pineapple 50.72%
    Apple 49.03%
    Sweet 46.98%
    Tropical 46.89%
    Waxy 44.3%
    Pear 40.63%
    Oily 38.2%
    Herbal 37.73%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.97 (neutral)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    238°C

    Flash point

    • 95.75 ˚C est.

  • Synonyms

    • 3-Methylbutyl heptanoate
    • Isoamyl heptanoate
    • 109-25-1
    • Heptanoic acid, 3-methylbutyl ester
    • Isopentyl heptanoate
    • iso-Amyl n-heptanoate
    • Heptanoic acid,3-methylbutyl ester
    • EINECS 203-658-9
    • BK698490B6
    • AI3-33579
    • DTXSID6059366
    • HEPTANOIC ACID, ISOPENTYL ESTER
    • Isoamyl enanthate
    • UNII-BK698490B6
    • Isopentyl heptanoate #
    • SCHEMBL3506124
    • DTXCID1033119
    • CHEBI:217203
    • NS00012658
    • Q27274716
    • 203-658-9

  • Applications

    Isoamyl heptanoate (CAS 109-25-1) is used primarily as a fragrance ingredient in perfumery and personal care, delivering fruity notes; it is also employed as a flavor component in aroma formulations for foods and beverages; in cosmetics and household products it serves as a fragrance additive to impart a fruity aroma; in industrial manufacturing it may be used as an intermediate or processing aid in specialty formulations; these applications depend on formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8922.21
    methanol 8250.48
    isopropanol 7352.11
    water 0.22
    ethyl acetate 8677.16
    n-propanol 6475.72
    acetone 13460.01
    n-butanol 6103.02
    acetonitrile 6619.63
    DMF 6789.3
    toluene 2597.35
    isobutanol 5072.86
    1,4-dioxane 7588.9
    methyl acetate 5134.11
    THF 11725.32
    2-butanone 8521.98
    n-pentanol 3858.18
    sec-butanol 6054.04
    n-hexane 2033.63
    ethylene glycol 474.02
    NMP 5367.16
    cyclohexane 2701.31
    DMSO 8064.17
    n-butyl acetate 6837.07
    n-octanol 1619.39
    chloroform 12429.04
    n-propyl acetate 4998.18
    acetic acid 5324.62
    dichloromethane 11710.96
    cyclohexanone 12595.59
    propylene glycol 1099.33
    isopropyl acetate 5393.59
    DMAc 4180.57
    2-ethoxyethanol 3252.17
    isopentanol 5493.17
    n-heptane 635.57
    ethyl formate 3719.89
    1,2-dichloroethane 8635.81
    n-hexanol 4010.6
    2-methoxyethanol 5514.37
    isobutyl acetate 2653.21
    tetrachloromethane 1964.32
    n-pentyl acetate 3211.74
    transcutol 11387.18
    n-heptanol 1453.14
    ethylbenzene 1485.16
    MIBK 3996.32
    2-propoxyethanol 4327.32
    tert-butanol 7505.0
    MTBE 7477.13
    2-butoxyethanol 2320.74
    propionic acid 3923.91
    o-xylene 1476.18
    formic acid 898.07
    diethyl ether 8236.82
    m-xylene 1678.04
    p-xylene 2142.46
    chlorobenzene 4026.77
    dimethyl carbonate 932.66
    n-octane 224.12
    formamide 1592.03
    cyclopentanone 9187.94
    2-pentanone 8119.5
    anisole 2471.64
    cyclopentyl methyl ether 6465.0
    gamma-butyrolactone 8156.3
    1-methoxy-2-propanol 4471.71
    pyridine 7702.76
    3-pentanone 4440.76
    furfural 5309.86
    n-dodecane 127.46
    diethylene glycol 2042.43
    diisopropyl ether 2341.25
    tert-amyl alcohol 6087.44
    acetylacetone 5996.38
    n-hexadecane 155.04
    acetophenone 2270.38
    methyl propionate 4236.78
    isopentyl acetate 5611.3
    trichloroethylene 14221.54
    n-nonanol 1333.0
    cyclohexanol 6579.83
    benzyl alcohol 1927.01
    2-ethylhexanol 2534.19
    isooctanol 1235.64
    dipropyl ether 3390.01
    1,2-dichlorobenzene 3248.35
    ethyl lactate 1210.67
    propylene carbonate 4474.44
    n-methylformamide 3226.21
    2-pentanol 4783.29
    n-pentane 1138.99
    1-propoxy-2-propanol 3885.7
    1-methoxy-2-propyl acetate 3835.93
    2-(2-methoxypropoxy) propanol 1979.57
    mesitylene 1059.26
    ε-caprolactone 8556.3
    p-cymene 908.25
    epichlorohydrin 9129.17
    1,1,1-trichloroethane 8480.32
    2-aminoethanol 1571.62
    morpholine-4-carbaldehyde 4914.31
    sulfolane 7457.68
    2,2,4-trimethylpentane 452.76
    2-methyltetrahydrofuran 10986.49
    n-hexyl acetate 4311.06
    isooctane 360.52
    2-(2-butoxyethoxy)ethanol 2991.07
    sec-butyl acetate 3345.45
    tert-butyl acetate 4676.22
    decalin 814.35
    glycerin 1069.82
    diglyme 5344.39
    acrylic acid 2445.11
    isopropyl myristate 1224.91
    n-butyric acid 7918.32
    acetyl acetate 3889.17
    di(2-ethylhexyl) phthalate 963.35
    ethyl propionate 3775.8
    nitromethane 7878.91
    1,2-diethoxyethane 4956.09
    benzonitrile 3400.65
    trioctyl phosphate 712.35
    1-bromopropane 6329.09
    gamma-valerolactone 9859.29
    n-decanol 865.91
    triethyl phosphate 978.35
    4-methyl-2-pentanol 2271.6
    propionitrile 4904.5
    vinylene carbonate 3506.24
    1,1,2-trichlorotrifluoroethane 4817.01
    DMS 2038.47
    cumene 943.73
    2-octanol 1239.25
    2-hexanone 5213.62
    octyl acetate 1500.55
    limonene 1824.43
    1,2-dimethoxyethane 6625.47
    ethyl orthosilicate 1030.14
    tributyl phosphate 1047.5
    diacetone alcohol 3802.93
    N,N-dimethylaniline 1442.58
    acrylonitrile 4395.92
    aniline 3144.84
    1,3-propanediol 2942.98
    bromobenzene 4536.36
    dibromomethane 8686.58
    1,1,2,2-tetrachloroethane 11335.05
    2-methyl-cyclohexyl acetate 2283.5
    tetrabutyl urea 1196.07
    diisobutyl methanol 1332.08
    2-phenylethanol 2081.69
    styrene 2090.12
    dioctyl adipate 1670.37
    dimethyl sulfate 1367.02
    ethyl butyrate 3787.13
    methyl lactate 1319.84
    butyl lactate 2012.87
    diethyl carbonate 1830.58
    propanediol butyl ether 2153.73
    triethyl orthoformate 1935.17
    p-tert-butyltoluene 841.95
    methyl 4-tert-butylbenzoate 1659.59
    morpholine 11328.15
    tert-butylamine 5157.74
    n-dodecanol 612.45
    dimethoxymethane 3675.2
    ethylene carbonate 3537.98
    cyrene 1367.58
    2-ethoxyethyl acetate 3253.41
    2-ethylhexyl acetate 3971.87
    1,2,4-trichlorobenzene 3611.53
    4-methylpyridine 7300.16
    dibutyl ether 3461.87
    2,6-dimethyl-4-heptanol 1332.08
    DEF 6693.88
    dimethyl isosorbide 2950.37
    tetrachloroethylene 6954.24
    eugenol 1559.37
    triacetin 2539.4
    span 80 2154.68
    1,4-butanediol 1068.4
    1,1-dichloroethane 9807.08
    2-methyl-1-pentanol 3352.73
    methyl formate 2018.17
    2-methyl-1-butanol 4819.67
    n-decane 273.84
    butyronitrile 7169.18
    3,7-dimethyl-1-octanol 1755.91
    1-chlorooctane 1384.77
    1-chlorotetradecane 409.74
    n-nonane 308.37
    undecane 177.03
    tert-butylcyclohexane 675.83
    cyclooctane 582.88
    cyclopentanol 5504.16
    tetrahydropyran 13430.56
    tert-amyl methyl ether 4322.74
    2,5,8-trioxanonane 2987.13
    1-hexene 5267.91
    2-isopropoxyethanol 2517.15
    2,2,2-trifluoroethanol 1107.83
    methyl butyrate 5882.76

    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