Isobutyl heptanoate

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  • Identifiers

    CAS number
    7779-80-8

    Molecular formula
    C11H22O2

    SMILES
    CCCCCCC(=O)OCC(C)C

  • Odor profile

    Fragrance
    Fruity 94.85%
    Green 75.2%
    Winey 68.17%
    Apple 62.55%
    Oily 60.98%
    Sweet 51.64%
    Fatty 51.22%
    Cognac 50.54%
    Pineapple 47.92%
    Herbal 47.12%

     

    Flavor
    Fruity 84.0%
    Green 76.08%
    Sweet 57.99%
    Apple 56.07%
    Pineapple 52.14%
    Tropical 49.15%
    Herbal 42.86%
    Pear 38.63%
    Berry 37.74%
    Waxy 37.54%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.28 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 95.00 to 97.00 °C. @ 12.00 mm Hg

    Flash point

    • 85.54 ˚C est.

    Solubility expt.

    • soluble in most organic solvents

  • Synonyms

    • Isobutyl heptanoate
    • 7779-80-8
    • 2-Methylpropyl heptanoate
    • Heptanoic acid, 2-methylpropyl ester
    • FEMA 2200
    • Isobutyl heptylate
    • Isobutyl enanthate
    • Isobutyl heptoate
    • HEPTANOIC ACID, ISOBUTYL ESTER
    • 2-Methyl-1-propyl heptanoate
    • FEMA No. 2200
    • Heptanoic acid isobutyl ester
    • LJS6KH0B8M
    • EINECS 231-940-1
    • BRN 1760201
    • AI3-33578
    • iso-Butyl n-heptanoate
    • DTXSID8064806
    • ISOBUTYL HEPTANOATE [FHFI]
    • 1-02-00-00145 (Beilstein Handbook Reference)
    • ISOBUTYL HEPTANOATE [USP-RS]
    • ISOBUTYL HEPTANOATE (USP-RS)
    • UNII-LJS6KH0B8M
    • starbld0009578
    • Fema2200
    • SCHEMBL128511
    • DTXCID5048005
    • CHEBI:179375
    • Heptanoic acid 2-methylpropyl ester
    • Heptanoic acid,2-methylpropyl ester
    • LMFA07010917
    • MFCD00129707
    • AKOS006239992
    • BS-49039
    • DB-243575
    • CS-0455651
    • NS00012678
    • E79265
    • Q27283032
    • 231-940-1

  • Applications

    Isobutyl heptanoate (CAS 7779-80-8) is primarily used as a fragrance ingredient in perfumery and cosmetic/personal care formulations, where it contributes fruity notes and can act as a fixative to improve scent longevity. It is also utilized in the flavor/aroma sector as a permitted flavoring component, contributing fruity profiles in processed foods. In household products and cleaners, it serves as a fragrance additive to impart a fresh, fruit-like aroma. In industrial manufacturing and related coatings/inks or processing formulations, it may be used as a processing aid or solvent-like component to adjust volatility and odor characteristics. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9337.7
    methanol 9601.31
    isopropanol 8735.55
    water 0.54
    ethyl acetate 7234.17
    n-propanol 6688.64
    acetone 12308.95
    n-butanol 6769.74
    acetonitrile 6950.77
    DMF 7829.0
    toluene 2622.32
    isobutanol 5849.51
    1,4-dioxane 6129.0
    methyl acetate 5048.85
    THF 8512.17
    2-butanone 7771.73
    n-pentanol 4473.7
    sec-butanol 6988.36
    n-hexane 2187.09
    ethylene glycol 707.97
    NMP 4529.82
    cyclohexane 2016.76
    DMSO 7033.24
    n-butyl acetate 7615.62
    n-octanol 2178.35
    chloroform 11811.85
    n-propyl acetate 4978.12
    acetic acid 5261.75
    dichloromethane 9736.22
    cyclohexanone 9866.25
    propylene glycol 1462.21
    isopropyl acetate 5169.64
    DMAc 4742.33
    2-ethoxyethanol 3635.77
    isopentanol 6572.17
    n-heptane 730.99
    ethyl formate 4081.51
    1,2-dichloroethane 7116.56
    n-hexanol 5326.52
    2-methoxyethanol 5673.21
    isobutyl acetate 2968.97
    tetrachloromethane 2202.58
    n-pentyl acetate 3531.66
    transcutol 10379.16
    n-heptanol 1982.17
    ethylbenzene 1747.84
    MIBK 4124.69
    2-propoxyethanol 5444.27
    tert-butanol 8906.2
    MTBE 8746.43
    2-butoxyethanol 2936.65
    propionic acid 4047.0
    o-xylene 1639.47
    formic acid 1127.98
    diethyl ether 6772.49
    m-xylene 1747.44
    p-xylene 2464.22
    chlorobenzene 3789.22
    dimethyl carbonate 1059.43
    n-octane 311.22
    formamide 1565.49
    cyclopentanone 7527.89
    2-pentanone 7119.73
    anisole 2698.35
    cyclopentyl methyl ether 4934.84
    gamma-butyrolactone 6241.24
    1-methoxy-2-propanol 4783.15
    pyridine 6561.17
    3-pentanone 3773.33
    furfural 5321.03
    n-dodecane 182.83
    diethylene glycol 2442.66
    diisopropyl ether 2253.93
    tert-amyl alcohol 7545.18
    acetylacetone 5651.3
    n-hexadecane 216.39
    acetophenone 2575.91
    methyl propionate 3632.49
    isopentyl acetate 6580.44
    trichloroethylene 12259.14
    n-nonanol 1674.32
    cyclohexanol 5762.78
    benzyl alcohol 2243.19
    2-ethylhexanol 3230.99
    isooctanol 1754.38
    dipropyl ether 3505.72
    1,2-dichlorobenzene 3168.41
    ethyl lactate 1310.25
    propylene carbonate 4069.34
    n-methylformamide 3655.21
    2-pentanol 5797.1
    n-pentane 1232.87
    1-propoxy-2-propanol 4765.17
    1-methoxy-2-propyl acetate 3942.53
    2-(2-methoxypropoxy) propanol 2157.71
    mesitylene 1167.23
    ε-caprolactone 6945.39
    p-cymene 1085.49
    epichlorohydrin 7246.21
    1,1,1-trichloroethane 7599.72
    2-aminoethanol 2063.32
    morpholine-4-carbaldehyde 4646.18
    sulfolane 5976.36
    2,2,4-trimethylpentane 533.68
    2-methyltetrahydrofuran 7916.42
    n-hexyl acetate 4480.6
    isooctane 447.44
    2-(2-butoxyethoxy)ethanol 3141.56
    sec-butyl acetate 3360.2
    tert-butyl acetate 4374.65
    decalin 807.59
    glycerin 1363.8
    diglyme 5579.03
    acrylic acid 2817.42
    isopropyl myristate 1338.8
    n-butyric acid 8102.09
    acetyl acetate 3368.8
    di(2-ethylhexyl) phthalate 1038.16
    ethyl propionate 3460.43
    nitromethane 7042.24
    1,2-diethoxyethane 4786.78
    benzonitrile 4083.09
    trioctyl phosphate 822.71
    1-bromopropane 5770.06
    gamma-valerolactone 8089.98
    n-decanol 1113.76
    triethyl phosphate 1049.97
    4-methyl-2-pentanol 2831.19
    propionitrile 5455.86
    vinylene carbonate 3562.8
    1,1,2-trichlorotrifluoroethane 4871.35
    DMS 2086.97
    cumene 1179.22
    2-octanol 1675.39
    2-hexanone 5371.75
    octyl acetate 1618.1
    limonene 1937.81
    1,2-dimethoxyethane 7231.2
    ethyl orthosilicate 1120.93
    tributyl phosphate 1145.51
    diacetone alcohol 3912.69
    N,N-dimethylaniline 1727.71
    acrylonitrile 5202.92
    aniline 2954.92
    1,3-propanediol 3355.0
    bromobenzene 4265.75
    dibromomethane 7481.4
    1,1,2,2-tetrachloroethane 10222.55
    2-methyl-cyclohexyl acetate 2275.0
    tetrabutyl urea 1330.2
    diisobutyl methanol 1706.66
    2-phenylethanol 2465.09
    styrene 2288.46
    dioctyl adipate 1700.49
    dimethyl sulfate 1463.76
    ethyl butyrate 3752.84
    methyl lactate 1424.8
    butyl lactate 2303.51
    diethyl carbonate 1921.55
    propanediol butyl ether 2752.33
    triethyl orthoformate 1963.56
    p-tert-butyltoluene 1014.79
    methyl 4-tert-butylbenzoate 1854.04
    morpholine 8272.11
    tert-butylamine 5913.31
    n-dodecanol 802.31
    dimethoxymethane 3627.18
    ethylene carbonate 3272.28
    cyrene 1441.7
    2-ethoxyethyl acetate 3263.98
    2-ethylhexyl acetate 4647.79
    1,2,4-trichlorobenzene 3340.91
    4-methylpyridine 7211.73
    dibutyl ether 3469.25
    2,6-dimethyl-4-heptanol 1706.66
    DEF 6274.05
    dimethyl isosorbide 2822.36
    tetrachloroethylene 6349.02
    eugenol 1824.68
    triacetin 2477.68
    span 80 2249.26
    1,4-butanediol 1535.37
    1,1-dichloroethane 9256.37
    2-methyl-1-pentanol 4283.34
    methyl formate 2524.0
    2-methyl-1-butanol 5660.74
    n-decane 374.48
    butyronitrile 7789.61
    3,7-dimethyl-1-octanol 2324.02
    1-chlorooctane 1634.87
    1-chlorotetradecane 508.0
    n-nonane 424.47
    undecane 245.47
    tert-butylcyclohexane 763.54
    cyclooctane 516.34
    cyclopentanol 4883.02
    tetrahydropyran 9384.57
    tert-amyl methyl ether 5070.19
    2,5,8-trioxanonane 3102.37
    1-hexene 5574.88
    2-isopropoxyethanol 2982.72
    2,2,2-trifluoroethanol 1202.14
    methyl butyrate 5893.21

    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