Butyl heptanoate

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  • Identifiers

    CAS number
    5454-28-4

    Molecular formula
    C11H22O2

    SMILES
    CCCCCCC(=O)OCCCC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fruity 95.76%
    Green 84.89%
    Winey 68.01%
    Sweet 62.07%
    Apple 60.85%
    Waxy 57.15%
    Oily 56.74%
    Cognac 51.88%
    Pineapple 51.67%
    Fatty 50.23%

    Scent© AI

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.0 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Melting point expt.

    • -68.4 °C

    Boiling point

    • 226.20 °C. @ 760.00 mm Hg

    Flash point est.
    91.45 ˚C

    Solubility expt.

    • soluble in most organic solvents

  • Synonyms

    • BUTYL HEPTANOATE
    • 5454-28-4
    • Butyl heptoate
    • Heptanoic acid, butyl ester
    • Butyl heptylate
    • n-Butyl heptanoate
    • n-Butyl n-heptanoate
    • FEMA No. 2199
    • UNII-0Y61V5656M
    • EINECS 226-707-6
    • NSC 23048
    • NSC-23048
    • 0Y61V5656M
    • AI3-30738
    • BUTYL HEPTANOATE [FHFI]
    • DTXSID9063906
    • FEMA 2199
    • BUTYL HEPTANOATE [USP-RS]
    • BUTYL HEPTANOATE (USP-RS)
    • Heptanoic acid butyl ester
    • butyl enanthate
    • Butyl heptanoic acid
    • Butyl heptanoate, >=98%
    • SCHEMBL131585
    • DTXCID8041743
    • CHEBI:179385
    • NSC23048
    • LMFA07010794
    • AKOS017417000
    • AS-84714
    • DB-254124
    • NS00022349
    • E77790
    • Q27237336
    • Butyl heptanoate, United States Pharmacopeia (USP) Reference Standard
    • 226-707-6

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11725.51
    methanol 12940.3
    isopropanol 9797.29
    water 0.23
    ethyl acetate 11596.99
    n-propanol 9159.08
    acetone 21350.5
    n-butanol 8323.71
    acetonitrile 11206.44
    DMF 11652.92
    toluene 4018.96
    isobutanol 7165.51
    1,4-dioxane 9168.18
    methyl acetate 7416.91
    THF 13197.71
    2-butanone 11999.54
    n-pentanol 5275.85
    sec-butanol 8386.57
    n-hexane 3293.78
    ethylene glycol 694.83
    NMP 7953.44
    cyclohexane 3945.2
    DMSO 13261.44
    n-butyl acetate 9444.56
    n-octanol 2173.31
    chloroform 16924.27
    n-propyl acetate 7398.04
    acetic acid 7096.23
    dichloromethane 16869.88
    cyclohexanone 16865.89
    propylene glycol 1353.55
    isopropyl acetate 6677.29
    DMAc 6261.74
    2-ethoxyethanol 4237.65
    isopentanol 7223.56
    n-heptane 980.12
    ethyl formate 5236.72
    1,2-dichloroethane 12737.93
    n-hexanol 4985.54
    2-methoxyethanol 7145.0
    isobutyl acetate 3597.18
    tetrachloromethane 2901.25
    n-pentyl acetate 4655.76
    transcutol 13314.64
    n-heptanol 1823.53
    ethylbenzene 2298.86
    MIBK 4992.3
    2-propoxyethanol 5347.64
    tert-butanol 9919.59
    MTBE 10328.87
    2-butoxyethanol 2825.4
    propionic acid 5594.33
    o-xylene 2097.22
    formic acid 1271.25
    diethyl ether 11943.72
    m-xylene 2244.09
    p-xylene 3105.63
    chlorobenzene 5899.61
    dimethyl carbonate 1385.38
    n-octane 354.07
    formamide 2300.09
    cyclopentanone 12849.24
    2-pentanone 11425.48
    anisole 3459.58
    cyclopentyl methyl ether 8021.46
    gamma-butyrolactone 11009.15
    1-methoxy-2-propanol 5463.79
    pyridine 12275.67
    3-pentanone 6450.42
    furfural 7105.02
    n-dodecane 188.43
    diethylene glycol 2449.03
    diisopropyl ether 2938.15
    tert-amyl alcohol 8086.57
    acetylacetone 8002.87
    n-hexadecane 229.79
    acetophenone 3262.46
    methyl propionate 6042.71
    isopentyl acetate 6934.64
    trichloroethylene 19584.89
    n-nonanol 1751.89
    cyclohexanol 8722.82
    benzyl alcohol 2616.33
    2-ethylhexanol 3290.43
    isooctanol 1569.31
    dipropyl ether 4532.84
    1,2-dichlorobenzene 4433.75
    ethyl lactate 1523.77
    propylene carbonate 5417.39
    n-methylformamide 5623.19
    2-pentanol 6369.55
    n-pentane 1891.52
    1-propoxy-2-propanol 4715.6
    1-methoxy-2-propyl acetate 4340.38
    2-(2-methoxypropoxy) propanol 2191.14
    mesitylene 1408.07
    ε-caprolactone 10777.16
    p-cymene 1172.98
    epichlorohydrin 11290.92
    1,1,1-trichloroethane 11229.21
    2-aminoethanol 2228.05
    morpholine-4-carbaldehyde 6406.02
    sulfolane 10371.82
    2,2,4-trimethylpentane 572.08
    2-methyltetrahydrofuran 12773.56
    n-hexyl acetate 5563.53
    isooctane 443.97
    2-(2-butoxyethoxy)ethanol 3443.58
    sec-butyl acetate 4313.92
    tert-butyl acetate 5367.56
    decalin 1091.94
    glycerin 1361.71
    diglyme 6353.9
    acrylic acid 3704.19
    isopropyl myristate 1477.07
    n-butyric acid 10776.11
    acetyl acetate 4726.38
    di(2-ethylhexyl) phthalate 1124.52
    ethyl propionate 5388.49
    nitromethane 11839.24
    1,2-diethoxyethane 6752.32
    benzonitrile 5275.11
    trioctyl phosphate 852.99
    1-bromopropane 9924.61
    gamma-valerolactone 12215.32
    n-decanol 1101.76
    triethyl phosphate 1269.38
    4-methyl-2-pentanol 2750.03
    propionitrile 8205.92
    vinylene carbonate 4707.89
    1,1,2-trichlorotrifluoroethane 6564.15
    DMS 2672.25
    cumene 1311.42
    2-octanol 1678.7
    2-hexanone 7476.8
    octyl acetate 1831.64
    limonene 2312.23
    1,2-dimethoxyethane 8920.62
    ethyl orthosilicate 1313.29
    tributyl phosphate 1266.25
    diacetone alcohol 4265.93
    N,N-dimethylaniline 2065.32
    acrylonitrile 8135.61
    aniline 4522.91
    1,3-propanediol 3703.89
    bromobenzene 6846.85
    dibromomethane 13002.12
    1,1,2,2-tetrachloroethane 14874.08
    2-methyl-cyclohexyl acetate 2624.73
    tetrabutyl urea 1558.94
    diisobutyl methanol 1621.0
    2-phenylethanol 2588.92
    styrene 3419.34
    dioctyl adipate 1952.93
    dimethyl sulfate 2016.14
    ethyl butyrate 4885.14
    methyl lactate 1653.69
    butyl lactate 2625.13
    diethyl carbonate 2335.94
    propanediol butyl ether 2626.76
    triethyl orthoformate 2442.67
    p-tert-butyltoluene 1050.13
    methyl 4-tert-butylbenzoate 2011.76
    morpholine 13669.51
    tert-butylamine 7110.56
    n-dodecanol 776.55
    dimethoxymethane 5136.08
    ethylene carbonate 4477.96
    cyrene 1547.09
    2-ethoxyethyl acetate 4191.34
    2-ethylhexyl acetate 5059.18
    1,2,4-trichlorobenzene 4651.95
    4-methylpyridine 11220.18
    dibutyl ether 4794.64
    2,6-dimethyl-4-heptanol 1621.0
    DEF 9680.54
    dimethyl isosorbide 3318.59
    tetrachloroethylene 9665.26
    eugenol 1943.93
    triacetin 3011.2
    span 80 2416.95
    1,4-butanediol 1408.34
    1,1-dichloroethane 13921.18
    2-methyl-1-pentanol 4544.39
    methyl formate 3378.56
    2-methyl-1-butanol 6393.49
    n-decane 415.45
    butyronitrile 10769.69
    3,7-dimethyl-1-octanol 2185.89
    1-chlorooctane 1922.61
    1-chlorotetradecane 531.14
    n-nonane 476.27
    undecane 261.59
    tert-butylcyclohexane 893.4
    cyclooctane 818.45
    cyclopentanol 7213.19
    tetrahydropyran 17261.3
    tert-amyl methyl ether 6038.15
    2,5,8-trioxanonane 3544.08
    1-hexene 8358.4
    2-isopropoxyethanol 3285.51
    2,2,2-trifluoroethanol 1454.4
    methyl butyrate 8799.9

    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