Benzyl hexanoate

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  • Identifiers

    CAS number
    6938-45-0

    Molecular formula
    C13H18O2

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

    Retention indicies (RI)

    • Carbowax: 2057.0

  • Odor profile

    Fruity 94.16%
    Sweet 69.52%
    Floral 60.28%
    Green 58.49%
    Pineapple 54.86%
    Apple 50.85%
    Apricot 50.15%
    Winey 46.35%
    Waxy 42.91%
    Herbal 42.21%

    Scent© AI

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.07 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    275°C

    Flash point est.
    126.97 ˚C

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • BENZYL HEXANOATE
    • 6938-45-0
    • Benzyl caproate
    • Hexanoic acid, phenylmethyl ester
    • Benzyl n-hexanoate
    • UNII-U7PS33DRSK
    • U7PS33DRSK
    • Hexanoic acid, benzyl ester
    • EINECS 230-068-9
    • NSC-53964
    • AI3-06077
    • BENZYL HEXANOATE [FHFI]
    • FEMA NO. 4026
    • DTXSID60219474
    • NSC 53964
    • BENZYLHEXANOATE
    • Hexanoic acid,phenylmethyl ester
    • Benzyl hexanoate #
    • Benzyl hexanoic acid
    • Caproic acid benzyl ester
    • hexanoic acid benzyl ester
    • Hexanoic acid-benzyl ester
    • SCHEMBL135437
    • DTXCID80141965
    • GAA93845
    • NSC53964
    • AKOS017001320
    • AS-56803
    • DB-003599
    • CS-0454959
    • NS00022697
    • D95691
    • Q27290797
    • Hexanoic acid, benzyl ester (7CI,8CI); Benzyl caproate; Benzyl hexanoate; NSC 53964
    • 230-068-9

  • Applications

    Benzyl hexanoate, CAS 6938-45-0, is a sweet fruity-smelling ester widely employed in flavor and fragrance formulations to recreate apple, strawberry, banana or creamy notes and to enhance depth and longevity in perfumes, soaps, room fragrances and scented candles; in personal-care cosmetics it harmonizes the scent profile of lotions, shampoos and shower gels, while in beverages, confectionery and chewing gum it acts as a flavor modifier that imparts smooth, palatable richness; the compound is additionally used as an analytical standard in flavor research, as an aroma carrier in microencapsulation systems, and as a solvent or substrate in microbiological studies that investigate natural ester biosynthesis pathways.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3049.06
    methanol 4668.18
    isopropanol 1303.72
    water 0.28
    ethyl acetate 3395.13
    n-propanol 1768.29
    acetone 3380.42
    n-butanol 1440.57
    acetonitrile 3472.14
    DMF 2895.86
    toluene 781.82
    isobutanol 1030.43
    1,4-dioxane 2636.89
    methyl acetate 1998.68
    THF 1976.75
    2-butanone 2156.72
    n-pentanol 851.76
    sec-butanol 972.97
    n-hexane 78.01
    ethylene glycol 216.62
    NMP 1224.39
    cyclohexane 152.52
    DMSO 3026.47
    n-butyl acetate 1593.21
    n-octanol 231.26
    chloroform 4507.65
    n-propyl acetate 1409.42
    acetic acid 1720.27
    dichloromethane 5608.17
    cyclohexanone 2250.73
    propylene glycol 322.75
    isopropyl acetate 1398.55
    DMAc 2043.3
    2-ethoxyethanol 1206.17
    isopentanol 1072.41
    n-heptane 35.85
    ethyl formate 1285.68
    1,2-dichloroethane 3976.93
    n-hexanol 745.54
    2-methoxyethanol 2175.26
    isobutyl acetate 732.8
    tetrachloromethane 274.3
    n-pentyl acetate 563.38
    transcutol 4710.18
    n-heptanol 236.58
    ethylbenzene 377.88
    MIBK 866.99
    2-propoxyethanol 1270.08
    tert-butanol 1128.1
    MTBE 1281.04
    2-butoxyethanol 544.52
    propionic acid 1033.94
    o-xylene 355.3
    formic acid 456.33
    diethyl ether 2445.51
    m-xylene 403.17
    p-xylene 445.42
    chlorobenzene 1272.84
    dimethyl carbonate 530.53
    n-octane 16.36
    formamide 1056.82
    cyclopentanone 1939.07
    2-pentanone 1883.48
    anisole 944.83
    cyclopentyl methyl ether 1016.44
    gamma-butyrolactone 2016.42
    1-methoxy-2-propanol 1328.56
    pyridine 2731.47
    3-pentanone 1230.97
    furfural 1698.02
    n-dodecane 17.2
    diethylene glycol 792.22
    diisopropyl ether 366.58
    tert-amyl alcohol 873.08
    acetylacetone 1809.27
    n-hexadecane 20.21
    acetophenone 826.09
    methyl propionate 1622.6
    isopentyl acetate 1192.51
    trichloroethylene 5861.03
    n-nonanol 203.43
    cyclohexanol 834.71
    benzyl alcohol 658.77
    2-ethylhexanol 423.62
    isooctanol 201.93
    dipropyl ether 559.19
    1,2-dichlorobenzene 1023.42
    ethyl lactate 355.73
    propylene carbonate 1165.6
    n-methylformamide 1450.53
    2-pentanol 773.48
    n-pentane 57.38
    1-propoxy-2-propanol 805.94
    1-methoxy-2-propyl acetate 1068.27
    2-(2-methoxypropoxy) propanol 570.95
    mesitylene 215.17
    ε-caprolactone 1766.69
    p-cymene 169.83
    epichlorohydrin 3211.64
    1,1,1-trichloroethane 2077.58
    2-aminoethanol 652.32
    morpholine-4-carbaldehyde 1481.99
    sulfolane 1726.95
    2,2,4-trimethylpentane 37.17
    2-methyltetrahydrofuran 1556.4
    n-hexyl acetate 717.84
    isooctane 31.34
    2-(2-butoxyethoxy)ethanol 875.46
    sec-butyl acetate 841.14
    tert-butyl acetate 1022.05
    decalin 75.72
    glycerin 364.57
    diglyme 1866.95
    acrylic acid 781.59
    isopropyl myristate 242.99
    n-butyric acid 2008.43
    acetyl acetate 1374.07
    di(2-ethylhexyl) phthalate 217.24
    ethyl propionate 1110.89
    nitromethane 3547.02
    1,2-diethoxyethane 1629.55
    benzonitrile 1032.74
    trioctyl phosphate 139.03
    1-bromopropane 1785.21
    gamma-valerolactone 2318.4
    n-decanol 142.81
    triethyl phosphate 286.76
    4-methyl-2-pentanol 360.19
    propionitrile 1808.71
    vinylene carbonate 1109.33
    1,1,2-trichlorotrifluoroethane 1390.62
    DMS 716.81
    cumene 215.86
    2-octanol 158.48
    2-hexanone 1148.37
    octyl acetate 293.02
    limonene 271.28
    1,2-dimethoxyethane 2130.9
    ethyl orthosilicate 269.56
    tributyl phosphate 221.67
    diacetone alcohol 848.34
    N,N-dimethylaniline 459.04
    acrylonitrile 2033.11
    aniline 855.79
    1,3-propanediol 990.62
    bromobenzene 1422.62
    dibromomethane 3248.7
    1,1,2,2-tetrachloroethane 4179.6
    2-methyl-cyclohexyl acetate 484.8
    tetrabutyl urea 278.53
    diisobutyl methanol 219.48
    2-phenylethanol 582.86
    styrene 632.49
    dioctyl adipate 370.95
    dimethyl sulfate 637.77
    ethyl butyrate 960.21
    methyl lactate 465.53
    butyl lactate 393.77
    diethyl carbonate 581.94
    propanediol butyl ether 448.43
    triethyl orthoformate 472.29
    p-tert-butyltoluene 152.41
    methyl 4-tert-butylbenzoate 430.39
    morpholine 3198.0
    tert-butylamine 669.02
    n-dodecanol 105.44
    dimethoxymethane 1768.01
    ethylene carbonate 1005.95
    cyrene 404.1
    2-ethoxyethyl acetate 925.18
    2-ethylhexyl acetate 813.44
    1,2,4-trichlorobenzene 1055.27
    4-methylpyridine 2259.77
    dibutyl ether 508.84
    2,6-dimethyl-4-heptanol 219.48
    DEF 2003.33
    dimethyl isosorbide 855.4
    tetrachloroethylene 2349.76
    eugenol 476.37
    triacetin 639.65
    span 80 435.5
    1,4-butanediol 336.64
    1,1-dichloroethane 2995.22
    2-methyl-1-pentanol 737.6
    methyl formate 916.08
    2-methyl-1-butanol 965.55
    n-decane 27.91
    butyronitrile 1903.77
    3,7-dimethyl-1-octanol 283.91
    1-chlorooctane 193.69
    1-chlorotetradecane 68.43
    n-nonane 24.89
    undecane 21.0
    tert-butylcyclohexane 63.71
    cyclooctane 32.0
    cyclopentanol 634.44
    tetrahydropyran 2628.53
    tert-amyl methyl ether 736.6
    2,5,8-trioxanonane 1131.49
    1-hexene 558.9
    2-isopropoxyethanol 787.65
    2,2,2-trifluoroethanol 363.68
    methyl butyrate 1661.24

    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
Massoia bark Cryptocaryo massoia, fam. Lauraceae 0.01%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.05%
Daphne tangutica flower concrete (China) Daphne tangutica Maxim., fam. Thymelaeaceae 0.11%
Mango (Cameroon) headspace of ripe fruit 90063-86-0 Mangifera indica L., fam. Anacardiaceae 0.3%