Heptyl isobutyrate

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  • Identifiers

    CAS number
    2349-13-5

    Molecular formula
    C11H22O2

    SMILES
    CCCCCCCOC(=O)C(C)C

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1248.0
    • Carbowax: 1433.0

  • Odor profile

    Fruity 92.28%
    Green 85.41%
    Sweet 63.78%
    Herbal 62.15%
    Apple 61.83%
    Waxy 60.04%
    Floral 54.96%
    Tropical 52.45%
    Fatty 50.22%
    Oily 49.42%

    Scent© AI

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    8.25 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 212.00 °C. @ 760.00 mm Hg

    Flash point est.
    83.41 ˚C

    Solubility expt.

    • insoluble in water; soluble in organic solvents

  • Synonyms

    • Heptyl 2-methylpropanoate
    • HEPTYL ISOBUTYRATE
    • 2349-13-5
    • Isobutyric acid, heptyl ester
    • Propanoic acid, 2-methyl-, heptyl ester
    • Heptyl iobutyrate
    • FEMA No. 2550
    • HeptyI isobutyrate
    • Heptyl isobutanoate
    • FE997Z53QF
    • n-Heptyl iso-butyrate
    • EINECS 219-076-3
    • AI3-21506
    • DTXSID6062339
    • HEPTYL ISOBUTYRATE [FHFI]
    • UNII-FE997Z53QF
    • FEMA 2550
    • -Heptyl iso-butyrate
    • Heptyl 2-methylpropanoate #
    • Heptyl isobutyrate, >=98%
    • SCHEMBL277754
    • DTXCID1036880
    • CHEBI:179379
    • ENT 21506
    • Propanoic acid,2-methyl-,heptyl ester
    • NS00021895
    • Q27277945
    • 219-076-3

  • Applications

    Heptyl isobutyrate (CAS 2349-13-5) is a fruity ester widely applied as a flavor and fragrance ingredient in foods, beverages, confectionery, chewing gum, baked and dairy goods, and alcoholic drinks to build or boost apple, pear, banana, berry, and tropical notes, round off harsh facets, and extend the finish; in perfumery and personal/home care it serves as a top-to-heart note with a creamy–fruity tonality for perfumes, body and hair care, and household products, improving freshness, diffusion, and odor stability; thanks to its hydrophobic ester character, moderate volatility, and good solvency for resins, it is also used as a solvent/co-solvent in inks, coatings, and light-duty cleaners, as a pleasant-odor carrier or diluent for flavors and fragrances, and can act as a formulation intermediate or processing aid (e.g., solvent carrier in agrochemical concentrates or a flavor excipient in microencapsulation) when a mild, consumer-friendly odor profile is desired.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17374.41
    methanol 18026.76
    isopropanol 16396.38
    water 0.75
    ethyl acetate 19445.01
    n-propanol 13604.35
    acetone 27101.79
    n-butanol 12757.18
    acetonitrile 21210.51
    DMF 14462.83
    toluene 5700.65
    isobutanol 11806.87
    1,4-dioxane 13444.05
    methyl acetate 12804.99
    THF 15286.3
    2-butanone 18337.33
    n-pentanol 8896.31
    sec-butanol 14066.16
    n-hexane 4909.92
    ethylene glycol 805.93
    NMP 8671.75
    cyclohexane 4581.39
    DMSO 12387.71
    n-butyl acetate 18894.55
    n-octanol 4434.92
    chloroform 24802.76
    n-propyl acetate 14450.09
    acetic acid 9813.55
    dichloromethane 23901.75
    cyclohexanone 20758.08
    propylene glycol 1694.25
    isopropyl acetate 12802.86
    DMAc 9152.53
    2-ethoxyethanol 7728.38
    isopentanol 13038.44
    n-heptane 1747.45
    ethyl formate 10111.12
    1,2-dichloroethane 16648.07
    n-hexanol 8886.21
    2-methoxyethanol 10918.77
    isobutyl acetate 7834.79
    tetrachloromethane 5463.53
    n-pentyl acetate 9763.32
    transcutol 21430.86
    n-heptanol 4157.51
    ethylbenzene 4059.66
    MIBK 8889.4
    2-propoxyethanol 9802.22
    tert-butanol 18747.63
    MTBE 22015.18
    2-butoxyethanol 5898.62
    propionic acid 8175.69
    o-xylene 3461.46
    formic acid 1791.55
    diethyl ether 19163.1
    m-xylene 3751.12
    p-xylene 5598.52
    chlorobenzene 8351.15
    dimethyl carbonate 2287.46
    n-octane 772.16
    formamide 3232.22
    cyclopentanone 15787.97
    2-pentanone 16146.45
    anisole 6061.53
    cyclopentyl methyl ether 10692.3
    gamma-butyrolactone 14150.85
    1-methoxy-2-propanol 8259.77
    pyridine 14431.57
    3-pentanone 9791.97
    furfural 10194.1
    n-dodecane 395.38
    diethylene glycol 3536.79
    diisopropyl ether 5980.62
    tert-amyl alcohol 16318.93
    acetylacetone 12037.35
    n-hexadecane 476.52
    acetophenone 5695.74
    methyl propionate 9480.2
    isopentyl acetate 14880.09
    trichloroethylene 26355.15
    n-nonanol 3433.93
    cyclohexanol 11528.71
    benzyl alcohol 4222.18
    2-ethylhexanol 6481.67
    isooctanol 3789.59
    dipropyl ether 8519.32
    1,2-dichlorobenzene 6786.89
    ethyl lactate 2624.17
    propylene carbonate 8191.43
    n-methylformamide 8243.33
    2-pentanol 10799.42
    n-pentane 2751.57
    1-propoxy-2-propanol 9095.71
    1-methoxy-2-propyl acetate 8374.3
    2-(2-methoxypropoxy) propanol 3573.07
    mesitylene 2429.24
    ε-caprolactone 16040.68
    p-cymene 2313.33
    epichlorohydrin 15740.92
    1,1,1-trichloroethane 18603.45
    2-aminoethanol 2934.93
    morpholine-4-carbaldehyde 9020.63
    sulfolane 11194.94
    2,2,4-trimethylpentane 1291.97
    2-methyltetrahydrofuran 17363.03
    n-hexyl acetate 10551.66
    isooctane 1020.86
    2-(2-butoxyethoxy)ethanol 5467.32
    sec-butyl acetate 9399.58
    tert-butyl acetate 10683.01
    decalin 1800.9
    glycerin 1602.74
    diglyme 10856.27
    acrylic acid 4983.5
    isopropyl myristate 2700.53
    n-butyric acid 16558.48
    acetyl acetate 7892.47
    di(2-ethylhexyl) phthalate 1832.9
    ethyl propionate 10150.78
    nitromethane 17032.63
    1,2-diethoxyethane 12994.36
    benzonitrile 8814.98
    trioctyl phosphate 1521.18
    1-bromopropane 13596.07
    gamma-valerolactone 17570.02
    n-decanol 2133.53
    triethyl phosphate 2196.75
    4-methyl-2-pentanol 5445.47
    propionitrile 14377.91
    vinylene carbonate 7227.71
    1,1,2-trichlorotrifluoroethane 9029.7
    DMS 4273.41
    cumene 2626.37
    2-octanol 3797.1
    2-hexanone 13166.12
    octyl acetate 3325.69
    limonene 4085.65
    1,2-dimethoxyethane 16314.34
    ethyl orthosilicate 2453.64
    tributyl phosphate 2221.29
    diacetone alcohol 7802.48
    N,N-dimethylaniline 3696.47
    acrylonitrile 13406.88
    aniline 6140.9
    1,3-propanediol 5474.44
    bromobenzene 9575.5
    dibromomethane 18084.84
    1,1,2,2-tetrachloroethane 21288.94
    2-methyl-cyclohexyl acetate 4659.72
    tetrabutyl urea 2595.42
    diisobutyl methanol 3285.32
    2-phenylethanol 4208.98
    styrene 5349.2
    dioctyl adipate 3135.05
    dimethyl sulfate 2901.22
    ethyl butyrate 9735.72
    methyl lactate 2387.57
    butyl lactate 4758.58
    diethyl carbonate 4547.3
    propanediol butyl ether 4565.88
    triethyl orthoformate 4878.06
    p-tert-butyltoluene 2076.42
    methyl 4-tert-butylbenzoate 3536.69
    morpholine 17933.79
    tert-butylamine 13468.78
    n-dodecanol 1461.71
    dimethoxymethane 7825.28
    ethylene carbonate 7294.99
    cyrene 2428.05
    2-ethoxyethyl acetate 8324.57
    2-ethylhexyl acetate 10773.08
    1,2,4-trichlorobenzene 6761.35
    4-methylpyridine 16258.26
    dibutyl ether 8956.67
    2,6-dimethyl-4-heptanol 3285.32
    DEF 15214.14
    dimethyl isosorbide 5278.74
    tetrachloroethylene 13746.57
    eugenol 3293.93
    triacetin 4683.25
    span 80 3609.67
    1,4-butanediol 2452.48
    1,1-dichloroethane 21961.75
    2-methyl-1-pentanol 8958.6
    methyl formate 5375.17
    2-methyl-1-butanol 11540.61
    n-decane 902.93
    butyronitrile 18846.94
    3,7-dimethyl-1-octanol 4474.07
    1-chlorooctane 3738.49
    1-chlorotetradecane 1027.49
    n-nonane 1043.8
    undecane 560.55
    tert-butylcyclohexane 1721.71
    cyclooctane 1188.86
    cyclopentanol 9404.26
    tetrahydropyran 21319.03
    tert-amyl methyl ether 12406.99
    2,5,8-trioxanonane 5383.18
    1-hexene 12778.35
    2-isopropoxyethanol 6403.59
    2,2,2-trifluoroethanol 2243.47
    methyl butyrate 16388.4

    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

Botanical

Name CAS Botanical Proportion
Shanqiu Anaphalis margaritacea (L.) Benth.et Hook.(Shanqiu),fam.Asteraceae (Comp.) 0.17%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.08%