Heptyl hexanoate

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  • Identifiers

    CAS number
    6976-72-3

    Molecular formula
    C13H26O2

    SMILES
    CCCCCCCOC(=O)CCCCC

  • Odor profile

    Fragrance
    Fruity 92.52%
    Green 87.41%
    Oily 63.43%
    Winey 63.23%
    Sweet 61.59%
    Waxy 56.47%
    Herbal 56.04%
    Fatty 54.65%
    Apple 53.63%
    Cognac 50.62%

     

    Flavor
    Fruity 75.89%
    Waxy 64.42%
    Green 59.05%
    Sweet 58.52%
    Soapy 42.64%
    Wine 42.23%
    Oily 42.03%
    Herbal 41.88%
    Apple 41.74%
    Pear 39.74%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    7.58 (neutral)

    Molecular weight
    214.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    262°C

    Flash point

    • 109.16 ˚C est.

  • Synonyms

    • Heptyl hexanoate
    • 6976-72-3
    • n-Heptyl hexanoate
    • Hexanoic acid, heptyl ester
    • Hexanoic acid, heptylester
    • hexanoic acid heptyl ester
    • EINECS 230-239-8
    • AI3-31118
    • DTXSID10220050
    • NSC 24779
    • n-HEPTYL CAPROATE
    • Heptyl hexanoate #
    • SCHEMBL333834
    • DTXCID10142541
    • NSC24779
    • MFCD00048909
    • NSC-24779
    • AKOS037649300
    • BS-17947
    • CS-0160305
    • NS00022706
    • D81374
    • Q63398921
    • 230-239-8

  • Applications

    Heptyl hexanoate (CAS 6976-72-3) is an ester widely used as a fragrance ingredient in perfumes and personal care products, and it also acts as a solvent or carrier for coatings, inks, and adhesives in industrial formulations; it is evaluated as a flavor/aroma component in select food-related formulations and is used to impart scent in household products such as air fresheners and cleaners, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10275.28
    methanol 10702.67
    isopropanol 9544.9
    water 0.13
    ethyl acetate 12822.53
    n-propanol 8382.37
    acetone 20779.78
    n-butanol 7858.01
    acetonitrile 9688.12
    DMF 11033.12
    toluene 4109.92
    isobutanol 6911.88
    1,4-dioxane 9569.58
    methyl acetate 7637.09
    THF 13909.39
    2-butanone 12197.13
    n-pentanol 4664.05
    sec-butanol 7649.96
    n-hexane 2970.19
    ethylene glycol 485.72
    NMP 8133.04
    cyclohexane 4412.49
    DMSO 12638.83
    n-butyl acetate 10190.87
    n-octanol 1980.62
    chloroform 15191.52
    n-propyl acetate 8266.84
    acetic acid 5608.71
    dichloromethane 16582.73
    cyclohexanone 17920.0
    propylene glycol 1048.87
    isopropyl acetate 8133.93
    DMAc 6662.13
    2-ethoxyethanol 4162.74
    isopentanol 7074.91
    n-heptane 1056.88
    ethyl formate 5108.31
    1,2-dichloroethane 13506.34
    n-hexanol 4351.37
    2-methoxyethanol 7006.66
    isobutyl acetate 4164.09
    tetrachloromethane 2891.41
    n-pentyl acetate 5400.03
    transcutol 13066.0
    n-heptanol 1758.18
    ethylbenzene 2191.19
    MIBK 5881.2
    2-propoxyethanol 5074.92
    tert-butanol 9756.73
    MTBE 11812.48
    2-butoxyethanol 3013.86
    propionic acid 4875.22
    o-xylene 2207.7
    formic acid 896.04
    diethyl ether 13158.24
    m-xylene 2356.17
    p-xylene 2999.86
    chlorobenzene 5466.51
    dimethyl carbonate 1441.22
    n-octane 378.36
    formamide 1843.64
    cyclopentanone 13530.12
    2-pentanone 12525.39
    anisole 3265.15
    cyclopentyl methyl ether 8971.6
    gamma-butyrolactone 11257.99
    1-methoxy-2-propanol 5704.49
    pyridine 11431.72
    3-pentanone 7134.19
    furfural 6861.28
    n-dodecane 184.14
    diethylene glycol 2188.29
    diisopropyl ether 3433.91
    tert-amyl alcohol 7698.18
    acetylacetone 8938.73
    n-hexadecane 228.1
    acetophenone 3191.25
    methyl propionate 6432.32
    isopentyl acetate 7797.31
    trichloroethylene 18676.06
    n-nonanol 1615.42
    cyclohexanol 8688.01
    benzyl alcohol 2358.86
    2-ethylhexanol 3161.67
    isooctanol 1578.37
    dipropyl ether 5282.03
    1,2-dichlorobenzene 4317.09
    ethyl lactate 1619.13
    propylene carbonate 5736.18
    n-methylformamide 5222.63
    2-pentanol 6186.43
    n-pentane 1831.64
    1-propoxy-2-propanol 4925.14
    1-methoxy-2-propyl acetate 5097.88
    2-(2-methoxypropoxy) propanol 2104.03
    mesitylene 1500.38
    ε-caprolactone 11645.06
    p-cymene 1199.98
    epichlorohydrin 11809.74
    1,1,1-trichloroethane 11781.52
    2-aminoethanol 1761.41
    morpholine-4-carbaldehyde 6607.46
    sulfolane 10729.29
    2,2,4-trimethylpentane 569.97
    2-methyltetrahydrofuran 14178.85
    n-hexyl acetate 6040.65
    isooctane 450.6
    2-(2-butoxyethoxy)ethanol 3315.35
    sec-butyl acetate 5236.09
    tert-butyl acetate 6736.95
    decalin 1116.2
    glycerin 1065.39
    diglyme 6719.69
    acrylic acid 2907.09
    isopropyl myristate 1575.29
    n-butyric acid 10352.68
    acetyl acetate 5084.8
    di(2-ethylhexyl) phthalate 1105.93
    ethyl propionate 6231.14
    nitromethane 10751.65
    1,2-diethoxyethane 7753.99
    benzonitrile 4573.68
    trioctyl phosphate 883.71
    1-bromopropane 10465.42
    gamma-valerolactone 13425.94
    n-decanol 1002.47
    triethyl phosphate 1419.13
    4-methyl-2-pentanol 2839.62
    propionitrile 7499.51
    vinylene carbonate 4647.27
    1,1,2-trichlorotrifluoroethane 6077.32
    DMS 2826.99
    cumene 1275.01
    2-octanol 1635.24
    2-hexanone 7623.08
    octyl acetate 1920.59
    limonene 2523.11
    1,2-dimethoxyethane 9188.93
    ethyl orthosilicate 1482.99
    tributyl phosphate 1324.95
    diacetone alcohol 4915.9
    N,N-dimethylaniline 2007.68
    acrylonitrile 6906.06
    aniline 4189.34
    1,3-propanediol 3393.26
    bromobenzene 6569.93
    dibromomethane 12487.31
    1,1,2,2-tetrachloroethane 14623.02
    2-methyl-cyclohexyl acetate 2902.01
    tetrabutyl urea 1647.54
    diisobutyl methanol 1699.83
    2-phenylethanol 2362.53
    styrene 3151.55
    dioctyl adipate 2099.04
    dimethyl sulfate 2087.36
    ethyl butyrate 5791.07
    methyl lactate 1666.26
    butyl lactate 2808.76
    diethyl carbonate 2620.49
    propanediol butyl ether 2449.39
    triethyl orthoformate 2912.09
    p-tert-butyltoluene 1095.84
    methyl 4-tert-butylbenzoate 2163.52
    morpholine 14134.74
    tert-butylamine 6781.24
    n-dodecanol 709.82
    dimethoxymethane 5708.14
    ethylene carbonate 4754.15
    cyrene 1560.11
    2-ethoxyethyl acetate 4863.06
    2-ethylhexyl acetate 5732.93
    1,2,4-trichlorobenzene 4534.1
    4-methylpyridine 10597.59
    dibutyl ether 5334.74
    2,6-dimethyl-4-heptanol 1699.83
    DEF 10917.9
    dimethyl isosorbide 3506.29
    tetrachloroethylene 9523.0
    eugenol 1886.21
    triacetin 3294.73
    span 80 2305.78
    1,4-butanediol 1205.31
    1,1-dichloroethane 14011.43
    2-methyl-1-pentanol 4049.8
    methyl formate 2955.19
    2-methyl-1-butanol 6098.17
    n-decane 422.27
    butyronitrile 9953.83
    3,7-dimethyl-1-octanol 2079.15
    1-chlorooctane 1978.97
    1-chlorotetradecane 536.8
    n-nonane 478.18
    undecane 257.88
    tert-butylcyclohexane 885.39
    cyclooctane 895.7
    cyclopentanol 7378.08
    tetrahydropyran 18834.1
    tert-amyl methyl ether 6541.48
    2,5,8-trioxanonane 3555.07
    1-hexene 7659.29
    2-isopropoxyethanol 3317.39
    2,2,2-trifluoroethanol 1258.92
    methyl butyrate 9507.6

    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
Baga fruit Annona glabra L., fam. Annonaceae 0.01%