2-Heptyl butyrate

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  • Identifiers

    CAS number
    39026-94-3

    Molecular formula
    C11H22O2

    SMILES
    CCCCCC(C)OC(=O)CCC

  • Odor profile

    Fragrance
    Fruity 95.43%
    Green 79.2%
    Apple 59.79%
    Waxy 55.54%
    Sweet 53.34%
    Tropical 51.51%
    Herbal 49.89%
    Banana 49.86%
    Winey 48.37%
    Pear 47.63%

     

    Flavor
    Fruity 85.5%
    Green 66.34%
    Pineapple 52.97%
    Tropical 46.47%
    Herbal 44.51%
    Sweet 44.41%
    Apple 43.96%
    Fruit 38.2%
    Banana 36.74%
    Pear 36.28%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.26 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    208°C

    Flash point

    • 82.1 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in fats
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • 39026-94-3
    • 2-HEPTYL BUTYRATE
    • heptan-2-yl butanoate
    • 2-Heptyl butanoate
    • HEPTAN 2-YL BUTYRATE
    • Butanoic acid, 1-methylhexyl ester
    • heptan-2-yl butyrate
    • 1-Methylhexyl butyrate
    • FEMA No. 3981
    • 1-Methylhexyl butanoate
    • (+/-)-Heptan-2-yl butyrate
    • Heptan-2-yl butyrate, (+/-)-
    • UNII-BFT3C3F90P
    • BFT3C3F90P
    • (+/-) Heptan-2-yl butyrate [FIFH]
    • DTXSID80865937
    • (+/-) Heptan-2-yl butyrate (FIFH)
    • Heptan-2-yl-butyrate
    • heptan-2-ylbutyrate
    • 2-Heptyl butanoic acid
    • 1-Methylhexyl butyrate #
    • SCHEMBL8362073
    • DTXCID50814290
    • CHEBI:179751
    • AKOS006292898
    • (+/-) HEPTAN-2-YL BUTYRATE
    • AS-76112
    • NS00121738
    • (+/-) HEPTAN-2-YL BUTYRATE [FHFI]
    • (+/-)- HEPTAN-2-YL BUTYRATE [FHFI]
    • D93438
    • Q27274645
    • 609-607-0

  • Applications

    2-Heptyl butyrate (CAS 39026-94-3) is the ester of butyric acid and 2-heptanol; in practice, it is used as an odorant/fragrance ingredient in perfumery and cosmetics, and may serve as a fragrance carrier in personal care formulations. Typical applications include perfumery and personal care products (fragrance ingredient), household products and cleaners with scent (air fresheners, scented cleaners), and as a potential flavor/aroma component in food and beverages, as well as functioning as a solvent or carrier in fragrance systems or coatings, all subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15948.15
    methanol 16690.92
    isopropanol 14892.3
    water 0.93
    ethyl acetate 9819.28
    n-propanol 12268.15
    acetone 17921.04
    n-butanol 11359.24
    acetonitrile 11531.99
    DMF 10160.66
    toluene 3626.18
    isobutanol 10125.77
    1,4-dioxane 10369.97
    methyl acetate 6148.37
    THF 14743.39
    2-butanone 9400.37
    n-pentanol 7492.65
    sec-butanol 11642.54
    n-hexane 4401.66
    ethylene glycol 1021.01
    NMP 7167.42
    cyclohexane 5038.6
    DMSO 10316.3
    n-butyl acetate 9123.75
    n-octanol 3349.81
    chloroform 19329.24
    n-propyl acetate 5739.94
    acetic acid 8649.03
    dichloromethane 16637.24
    cyclohexanone 15200.85
    propylene glycol 2078.02
    isopropyl acetate 6021.24
    DMAc 5261.47
    2-ethoxyethanol 4467.2
    isopentanol 9559.46
    n-heptane 1519.81
    ethyl formate 5590.62
    1,2-dichloroethane 9816.59
    n-hexanol 8315.96
    2-methoxyethanol 7654.15
    isobutyl acetate 3243.4
    tetrachloromethane 2924.94
    n-pentyl acetate 4650.56
    transcutol 10986.67
    n-heptanol 2721.49
    ethylbenzene 2086.9
    MIBK 4793.65
    2-propoxyethanol 6813.52
    tert-butanol 12852.16
    MTBE 10882.66
    2-butoxyethanol 3146.17
    propionic acid 6124.03
    o-xylene 1825.8
    formic acid 1625.21
    diethyl ether 11582.26
    m-xylene 2061.04
    p-xylene 2890.12
    chlorobenzene 5491.13
    dimethyl carbonate 1339.93
    n-octane 560.47
    formamide 2134.69
    cyclopentanone 11173.0
    2-pentanone 9324.15
    anisole 2961.55
    cyclopentyl methyl ether 7711.5
    gamma-butyrolactone 9913.69
    1-methoxy-2-propanol 5981.84
    pyridine 10338.93
    3-pentanone 5065.28
    furfural 6431.76
    n-dodecane 323.48
    diethylene glycol 2744.97
    diisopropyl ether 3228.32
    tert-amyl alcohol 9995.82
    acetylacetone 6657.22
    n-hexadecane 383.05
    acetophenone 2611.33
    methyl propionate 4929.89
    isopentyl acetate 7034.12
    trichloroethylene 15518.19
    n-nonanol 2594.44
    cyclohexanol 10855.69
    benzyl alcohol 2625.57
    2-ethylhexanol 4283.76
    isooctanol 2091.97
    dipropyl ether 5366.04
    1,2-dichlorobenzene 3868.1
    ethyl lactate 1386.11
    propylene carbonate 5363.55
    n-methylformamide 5549.34
    2-pentanol 8517.08
    n-pentane 2723.26
    1-propoxy-2-propanol 5712.49
    1-methoxy-2-propyl acetate 4181.68
    2-(2-methoxypropoxy) propanol 2272.2
    mesitylene 1367.05
    ε-caprolactone 10188.23
    p-cymene 1259.31
    epichlorohydrin 10042.39
    1,1,1-trichloroethane 9655.47
    2-aminoethanol 3082.02
    morpholine-4-carbaldehyde 5931.89
    sulfolane 9207.45
    2,2,4-trimethylpentane 764.15
    2-methyltetrahydrofuran 12683.87
    n-hexyl acetate 6251.23
    isooctane 611.91
    2-(2-butoxyethoxy)ethanol 3483.6
    sec-butyl acetate 3482.19
    tert-butyl acetate 5075.53
    decalin 1238.58
    glycerin 1776.26
    diglyme 5772.73
    acrylic acid 3860.45
    isopropyl myristate 1839.23
    n-butyric acid 12316.85
    acetyl acetate 3992.89
    di(2-ethylhexyl) phthalate 1249.53
    ethyl propionate 4026.91
    nitromethane 10688.22
    1,2-diethoxyethane 5884.13
    benzonitrile 5116.58
    trioctyl phosphate 1072.89
    1-bromopropane 9103.59
    gamma-valerolactone 11115.38
    n-decanol 1690.15
    triethyl phosphate 1173.82
    4-methyl-2-pentanol 3410.14
    propionitrile 8063.56
    vinylene carbonate 4727.36
    1,1,2-trichlorotrifluoroethane 5825.78
    DMS 2383.36
    cumene 1274.77
    2-octanol 2401.68
    2-hexanone 6558.89
    octyl acetate 2321.83
    limonene 2682.53
    1,2-dimethoxyethane 9373.31
    ethyl orthosilicate 1237.78
    tributyl phosphate 1445.15
    diacetone alcohol 4209.13
    N,N-dimethylaniline 1875.71
    acrylonitrile 7407.93
    aniline 4220.65
    1,3-propanediol 4743.33
    bromobenzene 6243.25
    dibromomethane 13298.07
    1,1,2,2-tetrachloroethane 12614.3
    2-methyl-cyclohexyl acetate 2626.94
    tetrabutyl urea 1826.84
    diisobutyl methanol 1930.13
    2-phenylethanol 2736.93
    styrene 2891.12
    dioctyl adipate 2242.7
    dimethyl sulfate 1843.93
    ethyl butyrate 4274.7
    methyl lactate 1629.17
    butyl lactate 2641.79
    diethyl carbonate 2118.51
    propanediol butyl ether 3172.36
    triethyl orthoformate 2238.22
    p-tert-butyltoluene 1166.43
    methyl 4-tert-butylbenzoate 2058.42
    morpholine 14080.11
    tert-butylamine 9052.6
    n-dodecanol 1199.83
    dimethoxymethane 5145.98
    ethylene carbonate 4740.7
    cyrene 1617.03
    2-ethoxyethyl acetate 3660.66
    2-ethylhexyl acetate 5029.9
    1,2,4-trichlorobenzene 4036.59
    4-methylpyridine 10239.54
    dibutyl ether 5196.0
    2,6-dimethyl-4-heptanol 1930.13
    DEF 7903.38
    dimethyl isosorbide 3393.11
    tetrachloroethylene 8341.2
    eugenol 1864.68
    triacetin 2947.01
    span 80 2757.56
    1,4-butanediol 1979.17
    1,1-dichloroethane 12635.47
    2-methyl-1-pentanol 5923.26
    methyl formate 3487.2
    2-methyl-1-butanol 8692.08
    n-decane 693.06
    butyronitrile 11971.49
    3,7-dimethyl-1-octanol 2948.66
    1-chlorooctane 2515.71
    1-chlorotetradecane 784.02
    n-nonane 812.07
    undecane 442.51
    tert-butylcyclohexane 1094.78
    cyclooctane 1078.75
    cyclopentanol 9422.86
    tetrahydropyran 17572.02
    tert-amyl methyl ether 6117.49
    2,5,8-trioxanonane 3480.06
    1-hexene 9966.79
    2-isopropoxyethanol 3309.9
    2,2,2-trifluoroethanol 1557.73
    methyl butyrate 6807.71

    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