Heptyl butyrate

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  • Identifiers

    CAS number
    5870-93-9

    Molecular formula
    C11H22O2

    SMILES
    CCCCCCCOC(=O)CCC

    Retention indicies (RI)

    • Carbowax: 1503.0

  • Odor profile

    Fragrance
    Fruity 94.47%
    Green 84.02%
    Sweet 69.62%
    Waxy 62.9%
    Apple 58.09%
    Winey 56.59%
    Floral 56.51%
    Herbal 55.12%
    Fatty 49.5%
    Tropical 49.19%

     

    Flavor
    Fruity 87.43%
    Green 71.27%
    Sweet 65.48%
    Apple 58.67%
    Waxy 58.23%
    Pineapple 53.64%
    Pear 50.74%
    Fruit 50.32%
    Tropical 47.37%
    Wine 45.72%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.16 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Melting point expt.

    • -57.5 °C

    Boiling point

    • 225.00 to 226.00 °C. @ 760.00 mm Hg

    Flash point

    • 89.26 ˚C est.

    Solubility expt.

    • slightly
    • soluble in alcohol, propylene glycol; insoluble in water

  • Synonyms

    • Heptyl butyrate
    • Heptyl butanoate
    • 5870-93-9
    • Butanoic acid, heptyl ester
    • Butyric acid, heptyl ester
    • FEMA No. 2549
    • n-Heptyl butanoate
    • n-Heptyl n-butyrate
    • EINECS 227-526-5
    • UNII-6YF38H29F1
    • BRN 1760253
    • DTXSID0042038
    • AI3-21505
    • 6YF38H29F1
    • HEPTYL BUTYRATE [FHFI]
    • DTXCID8022038
    • FEMA 2549
    • WE(7:0/4:0)
    • Butyric acid heptyl ester
    • Heptyl butyric acid
    • Heptyl butanoic acid
    • SCHEMBL128168
    • CHEMBL3186512
    • Heptyl butyrate, >=98%, FG
    • CHEBI:179373
    • Tox21_301377
    • LMFA07010595
    • MFCD00048908
    • AKOS015961131
    • NCGC00255909-01
    • CAS-5870-93-9
    • NS00012521
    • Q11024411
    • 227-526-5

  • Applications

    Heptyl butyrate (CAS 5870-93-9) is the butyric acid ester of heptanol, valued for its sweet, fruity pineapple–mango–plum aroma that drives its widespread use as a flavouring agent in beverages, chewing gum, candies, baked goods, yoghurt and low-alcohol drinks, a fragrance ingredient and fixative in perfumes, cosmetics, shampoos and household cleaners, and a flavour modifier for tobacco; its high boiling point and moderate volatility allow slow, stable release, making it suitable for controlled-release microcapsules and scented polymers; in agriculture it is a key component of lures for Mediterranean fruit fly and other tephritid pests, underpinning integrated pest management, and is being explored as an odour-masking additive for organic fertilisers and pesticides; thanks to its ability to dissolve resins and polyesters it also functions as a specialty solvent in coatings, inks and adhesives, while its FEMA/GRAS status supports use in food-contact packaging, and it is often cited as a characteristic volatile in analytical profiling of tropical fruits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14164.73
    methanol 15071.97
    isopropanol 13309.75
    water 0.21
    ethyl acetate 12307.29
    n-propanol 12024.19
    acetone 24164.35
    n-butanol 10203.35
    acetonitrile 13461.39
    DMF 11813.23
    toluene 3963.58
    isobutanol 9290.06
    1,4-dioxane 10139.8
    methyl acetate 8122.38
    THF 14144.73
    2-butanone 13421.94
    n-pentanol 6940.01
    sec-butanol 11030.06
    n-hexane 4338.12
    ethylene glycol 723.33
    NMP 7352.01
    cyclohexane 4324.13
    DMSO 13401.81
    n-butyl acetate 10431.52
    n-octanol 2784.34
    chloroform 18255.13
    n-propyl acetate 8462.65
    acetic acid 7575.02
    dichloromethane 18025.9
    cyclohexanone 17816.6
    propylene glycol 1574.14
    isopropyl acetate 7240.37
    DMAc 5875.19
    2-ethoxyethanol 5002.0
    isopentanol 8748.71
    n-heptane 1256.4
    ethyl formate 5759.26
    1,2-dichloroethane 12672.19
    n-hexanol 5994.14
    2-methoxyethanol 7980.5
    isobutyl acetate 4124.4
    tetrachloromethane 2963.93
    n-pentyl acetate 5294.64
    transcutol 14197.16
    n-heptanol 2233.1
    ethylbenzene 2333.9
    MIBK 5590.07
    2-propoxyethanol 6069.85
    tert-butanol 12866.44
    MTBE 12668.34
    2-butoxyethanol 3220.37
    propionic acid 6414.44
    o-xylene 2039.4
    formic acid 1195.31
    diethyl ether 14426.34
    m-xylene 2187.05
    p-xylene 3060.98
    chlorobenzene 5802.6
    dimethyl carbonate 1358.24
    n-octane 458.91
    formamide 2113.83
    cyclopentanone 13405.34
    2-pentanone 12744.09
    anisole 3425.06
    cyclopentyl methyl ether 8979.37
    gamma-butyrolactone 11097.69
    1-methoxy-2-propanol 6327.0
    pyridine 11801.09
    3-pentanone 6992.9
    furfural 6841.86
    n-dodecane 243.8
    diethylene glycol 2572.72
    diisopropyl ether 3450.51
    tert-amyl alcohol 10257.41
    acetylacetone 8077.02
    n-hexadecane 293.35
    acetophenone 3124.59
    methyl propionate 6316.45
    isopentyl acetate 7405.52
    trichloroethylene 18467.92
    n-nonanol 2176.94
    cyclohexanol 9746.3
    benzyl alcohol 2676.76
    2-ethylhexanol 3780.64
    isooctanol 1927.63
    dipropyl ether 5668.79
    1,2-dichlorobenzene 4335.78
    ethyl lactate 1663.55
    propylene carbonate 5327.73
    n-methylformamide 5962.33
    2-pentanol 8277.37
    n-pentane 2324.29
    1-propoxy-2-propanol 5545.32
    1-methoxy-2-propyl acetate 4631.28
    2-(2-methoxypropoxy) propanol 2298.04
    mesitylene 1451.83
    ε-caprolactone 11068.06
    p-cymene 1238.75
    epichlorohydrin 11714.5
    1,1,1-trichloroethane 11746.82
    2-aminoethanol 2559.03
    morpholine-4-carbaldehyde 6134.06
    sulfolane 10493.84
    2,2,4-trimethylpentane 693.48
    2-methyltetrahydrofuran 14482.77
    n-hexyl acetate 6140.81
    isooctane 547.36
    2-(2-butoxyethoxy)ethanol 3646.17
    sec-butyl acetate 4854.3
    tert-butyl acetate 5907.73
    decalin 1198.26
    glycerin 1434.93
    diglyme 6690.69
    acrylic acid 3894.04
    isopropyl myristate 1691.32
    n-butyric acid 12409.07
    acetyl acetate 4645.67
    di(2-ethylhexyl) phthalate 1179.15
    ethyl propionate 5906.52
    nitromethane 12292.83
    1,2-diethoxyethane 7556.96
    benzonitrile 5420.6
    trioctyl phosphate 958.36
    1-bromopropane 11104.35
    gamma-valerolactone 12731.79
    n-decanol 1362.59
    triethyl phosphate 1302.86
    4-methyl-2-pentanol 3290.52
    propionitrile 9606.63
    vinylene carbonate 4554.32
    1,1,2-trichlorotrifluoroethane 6488.84
    DMS 2689.84
    cumene 1362.06
    2-octanol 2090.05
    2-hexanone 8644.02
    octyl acetate 2120.07
    limonene 2503.02
    1,2-dimethoxyethane 10311.46
    ethyl orthosilicate 1385.38
    tributyl phosphate 1373.97
    diacetone alcohol 4727.65
    N,N-dimethylaniline 2045.75
    acrylonitrile 9242.25
    aniline 4563.3
    1,3-propanediol 4233.17
    bromobenzene 6739.14
    dibromomethane 14176.94
    1,1,2,2-tetrachloroethane 14649.65
    2-methyl-cyclohexyl acetate 2762.65
    tetrabutyl urea 1709.86
    diisobutyl methanol 1865.41
    2-phenylethanol 2588.02
    styrene 3450.0
    dioctyl adipate 2137.33
    dimethyl sulfate 1970.43
    ethyl butyrate 5232.18
    methyl lactate 1725.75
    butyl lactate 2860.14
    diethyl carbonate 2475.23
    propanediol butyl ether 2968.0
    triethyl orthoformate 2646.53
    p-tert-butyltoluene 1122.35
    methyl 4-tert-butylbenzoate 2049.31
    morpholine 15185.95
    tert-butylamine 8930.51
    n-dodecanol 951.34
    dimethoxymethane 5586.2
    ethylene carbonate 4487.33
    cyrene 1604.92
    2-ethoxyethyl acetate 4379.09
    2-ethylhexyl acetate 5378.89
    1,2,4-trichlorobenzene 4484.71
    4-methylpyridine 11308.94
    dibutyl ether 5800.5
    2,6-dimethyl-4-heptanol 1865.41
    DEF 10336.78
    dimethyl isosorbide 3504.78
    tetrachloroethylene 9506.97
    eugenol 1962.28
    triacetin 3130.85
    span 80 2557.2
    1,4-butanediol 1684.28
    1,1-dichloroethane 15177.77
    2-methyl-1-pentanol 5741.5
    methyl formate 3481.62
    2-methyl-1-butanol 7887.26
    n-decane 540.24
    butyronitrile 12443.23
    3,7-dimethyl-1-octanol 2634.41
    1-chlorooctane 2279.47
    1-chlorotetradecane 643.34
    n-nonane 624.55
    undecane 339.79
    tert-butylcyclohexane 1055.16
    cyclooctane 949.43
    cyclopentanol 8610.8
    tetrahydropyran 19392.83
    tert-amyl methyl ether 7017.54
    2,5,8-trioxanonane 3646.81
    1-hexene 10641.83
    2-isopropoxyethanol 3872.63
    2,2,2-trifluoroethanol 1443.96
    methyl butyrate 9504.15

    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
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.2%