Benzyl heptanoate

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  • Identifiers

    CAS number
    5454-21-7

    Molecular formula
    C14H20O2

    SMILES
    CCCCCCC(=O)OCC1=CC=CC=C1

    Retention indicies (RI)

    • Carbowax: 2158.0

  • Odor profile

    Fruity 85.57%
    Sweet 61.49%
    Floral 60.22%
    Green 58.18%
    Herbal 54.33%
    Winey 51.86%
    Oily 45.66%
    Waxy 44.8%
    Apricot 43.72%
    Balsamic 43.04%

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  • Properties

    XLogP3-AA
    4.1

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    290°C

    Flash point est.
    136.56 ˚C

  • Synonyms

    • Benzyl heptanoate
    • 5454-21-7
    • Heptanoic acid, phenylmethyl ester
    • heptanoic acid benzyl ester
    • Benzyl n-heptanoate
    • EINECS 226-705-5
    • Benzyl heptanoate #
    • AI3-30742
    • SCHEMBL2457043
    • DTXSID20202963
    • NSC23059
    • NSC 23059
    • NSC-23059
    • NS00033119
    • Q63399827

  • Applications

    Benzyl heptanoate (CAS 5454-21-7) is an aromatic ester of benzyl alcohol and heptanoic acid used mainly as a fragrance and flavor ingredient: in fine perfumery, soaps, shampoos, fabric softeners, candles, and air-care/household products it provides sweet fruity–floral, slightly balsamic and waxy nuances that round edges, add diffusion, and extend the life of white-floral, fruity, and green accords, acting as a fixative/modifier and helping to mask harsh base notes in detergent-type matrices; in flavorings (where permitted) it imparts mild fruity tones such as berry, peach/apricot and pineapple with a honeyed, creamy–waxy undertone that smooths beverage, confectionery, baked and dairy formulations at very low ppm; it is also used in R&D as a reference standard and synthetic intermediate (for transesterification and structure–odor/flavor studies), and as a fragrance solvent component with good solubility in alcohols and oils, compatible with ethanol- or oil-based systems; use is subject to applicable safety regulations and limits from relevant bodies/standards (e.g., IFRA, FEMA/GRAS, EU, FDA) and appropriate purity specifications.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3938.76
    methanol 5766.64
    isopropanol 1786.46
    water 0.19
    ethyl acetate 5906.76
    n-propanol 2622.33
    acetone 7369.34
    n-butanol 2094.1
    acetonitrile 6072.11
    DMF 6698.71
    toluene 1675.97
    isobutanol 1596.95
    1,4-dioxane 3555.96
    methyl acetate 3706.08
    THF 3376.59
    2-butanone 4701.46
    n-pentanol 1283.97
    sec-butanol 1573.81
    n-hexane 168.56
    ethylene glycol 279.27
    NMP 3055.92
    cyclohexane 257.59
    DMSO 7505.89
    n-butyl acetate 2716.84
    n-octanol 321.97
    chloroform 7833.5
    n-propyl acetate 2766.06
    acetic acid 2369.24
    dichloromethane 10255.77
    cyclohexanone 4665.97
    propylene glycol 461.04
    isopropyl acetate 2563.17
    DMAc 4108.33
    2-ethoxyethanol 1877.7
    isopentanol 1638.62
    n-heptane 53.89
    ethyl formate 2074.82
    1,2-dichloroethane 8401.84
    n-hexanol 1060.44
    2-methoxyethanol 3289.41
    isobutyl acetate 1308.14
    tetrachloromethane 585.48
    n-pentyl acetate 1085.33
    transcutol 7716.24
    n-heptanol 346.29
    ethylbenzene 743.11
    MIBK 1642.37
    2-propoxyethanol 1880.95
    tert-butanol 1759.25
    MTBE 2645.23
    2-butoxyethanol 870.46
    propionic acid 1798.03
    o-xylene 721.26
    formic acid 647.71
    diethyl ether 4168.81
    m-xylene 788.72
    p-xylene 865.35
    chlorobenzene 2479.08
    dimethyl carbonate 1045.07
    n-octane 22.3
    formamide 1723.5
    cyclopentanone 4265.62
    2-pentanone 3851.26
    anisole 1751.87
    cyclopentyl methyl ether 2082.59
    gamma-butyrolactone 4339.98
    1-methoxy-2-propanol 2138.79
    pyridine 5190.63
    3-pentanone 2696.99
    furfural 3180.59
    n-dodecane 18.9
    diethylene glycol 1068.34
    diisopropyl ether 667.1
    tert-amyl alcohol 1506.53
    acetylacetone 3581.03
    n-hexadecane 23.54
    acetophenone 1572.69
    methyl propionate 3360.4
    isopentyl acetate 2040.87
    trichloroethylene 11721.47
    n-nonanol 282.16
    cyclohexanol 1428.15
    benzyl alcohol 1145.22
    2-ethylhexanol 639.54
    isooctanol 308.06
    dipropyl ether 968.45
    1,2-dichlorobenzene 2070.43
    ethyl lactate 611.58
    propylene carbonate 2162.84
    n-methylformamide 3252.69
    2-pentanol 1195.14
    n-pentane 102.95
    1-propoxy-2-propanol 1291.33
    1-methoxy-2-propyl acetate 1860.25
    2-(2-methoxypropoxy) propanol 868.56
    mesitylene 398.35
    ε-caprolactone 3391.33
    p-cymene 272.04
    epichlorohydrin 6271.48
    1,1,1-trichloroethane 4363.64
    2-aminoethanol 879.85
    morpholine-4-carbaldehyde 2834.49
    sulfolane 4290.64
    2,2,4-trimethylpentane 65.6
    2-methyltetrahydrofuran 2978.6
    n-hexyl acetate 1283.48
    isooctane 52.14
    2-(2-butoxyethoxy)ethanol 1391.17
    sec-butyl acetate 1522.16
    tert-butyl acetate 1890.41
    decalin 138.87
    glycerin 530.77
    diglyme 2875.48
    acrylic acid 1317.05
    isopropyl myristate 378.83
    n-butyric acid 3154.99
    acetyl acetate 2231.86
    di(2-ethylhexyl) phthalate 327.65
    ethyl propionate 2163.33
    nitromethane 6335.64
    1,2-diethoxyethane 2766.55
    benzonitrile 1930.3
    trioctyl phosphate 214.04
    1-bromopropane 3684.47
    gamma-valerolactone 4439.04
    n-decanol 193.46
    triethyl phosphate 460.38
    4-methyl-2-pentanol 541.83
    propionitrile 3066.25
    vinylene carbonate 2001.25
    1,1,2-trichlorotrifluoroethane 2766.61
    DMS 1287.99
    cumene 378.76
    2-octanol 237.87
    2-hexanone 2409.57
    octyl acetate 459.97
    limonene 445.99
    1,2-dimethoxyethane 3393.22
    ethyl orthosilicate 429.9
    tributyl phosphate 352.79
    diacetone alcohol 1529.83
    N,N-dimethylaniline 844.09
    acrylonitrile 3789.56
    aniline 1818.17
    1,3-propanediol 1324.83
    bromobenzene 2814.3
    dibromomethane 6059.89
    1,1,2,2-tetrachloroethane 8707.33
    2-methyl-cyclohexyl acetate 795.26
    tetrabutyl urea 460.24
    diisobutyl methanol 311.31
    2-phenylethanol 900.17
    styrene 1280.54
    dioctyl adipate 578.64
    dimethyl sulfate 1447.26
    ethyl butyrate 1580.11
    methyl lactate 836.06
    butyl lactate 720.81
    diethyl carbonate 924.91
    propanediol butyl ether 761.32
    triethyl orthoformate 745.83
    p-tert-butyltoluene 241.71
    methyl 4-tert-butylbenzoate 721.38
    morpholine 4885.09
    tert-butylamine 1041.0
    n-dodecanol 139.07
    dimethoxymethane 3265.02
    ethylene carbonate 1781.66
    cyrene 652.88
    2-ethoxyethyl acetate 1657.84
    2-ethylhexyl acetate 1461.87
    1,2,4-trichlorobenzene 2231.55
    4-methylpyridine 4820.95
    dibutyl ether 879.03
    2,6-dimethyl-4-heptanol 311.31
    DEF 4502.73
    dimethyl isosorbide 1365.52
    tetrachloroethylene 4657.21
    eugenol 766.36
    triacetin 1106.41
    span 80 654.95
    1,4-butanediol 483.12
    1,1-dichloroethane 6266.54
    2-methyl-1-pentanol 1160.16
    methyl formate 1986.59
    2-methyl-1-butanol 1575.61
    n-decane 34.4
    butyronitrile 3114.45
    3,7-dimethyl-1-octanol 419.89
    1-chlorooctane 300.42
    1-chlorotetradecane 94.53
    n-nonane 32.83
    undecane 24.28
    tert-butylcyclohexane 108.1
    cyclooctane 56.41
    cyclopentanol 1146.47
    tetrahydropyran 4266.59
    tert-amyl methyl ether 1512.84
    2,5,8-trioxanonane 1649.46
    1-hexene 1115.4
    2-isopropoxyethanol 1316.88
    2,2,2-trifluoroethanol 579.54
    methyl butyrate 3252.37

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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
Massoia bark Cryptocaryo massoia, fam. Lauraceae 0.01%