Hexyl benzoate

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  • Identifiers

    CAS number
    6789-88-4

    Molecular formula
    C13H18O2

    SMILES
    CCCCCCOC(=O)C1=CC=CC=C1

    Retention indicies (RI)

    • DB5: 1575.0
    • Carbowax: 2066.0

  • Odor profile

    Green 85.82%
    Balsamic 78.15%
    Herbal 69.77%
    Floral 68.66%
    Fruity 61.78%
    Sweet 57.56%
    Woody 51.0%
    Fresh 45.29%
    Oily 40.0%
    Leafy 37.24%

    Scent© AI

  • Properties

    XLogP3-AA
    4.9

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point

    • 522 °F at 770 mmHg (NTP, 1992)
    • 272 °C AT 770 MM HG
    • 272.00 °C. @ 760.00 mm Hg

    Flash point est.
    124.86 ˚C

    Flash point expt.

    • greater than 200 °F (NTP, 1992)
    • [HSDB] 148 °C

    Solubility expt.

    • less than 1 mg/mL at 68 °F (NTP, 1992)
    • INSOL IN WATER; SOL IN ALCOHOL, ACETONE
    • insoluble in water, glycerol; soluble in organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • Hexyl benzoate
    • 6789-88-4
    • Benzoic acid, hexyl ester
    • N-HEXYL BENZOATE
    • n-Hexylbenzoate
    • Benzoic acid n-hexyl ester
    • Hexylbenzoate
    • Benzoic Acid Hexyl Ester
    • 1-Hexyl benzoate
    • Hexylester kyseliny benzoove
    • FEMA No. 3691
    • HSDB 6031
    • UNII-VR3C36EKJR
    • EINECS 229-856-5
    • BRN 2048117
    • DTXSID9025403
    • AI3-02064
    • VR3C36EKJR
    • HEXYL BENZOATE [FHFI]
    • DTXCID505403
    • N-HEXYL BENZOATE [HSDB]
    • FEMA 3691
    • 4-09-00-00293 (Beilstein Handbook Reference)
    • Hexylester kyseliny benzoove [Czech]
    • nHexylbenzoate
    • NHexyl benzoate
    • 1Hexyl benzoate
    • Hexyl benzoic acid
    • Hexyl benzoate, FG
    • MFCD00051714
    • CBDivE_016251
    • SCHEMBL112029
    • HEXYL ALCOHOL, BENZOATE
    • CHEMBL2260717
    • CHEBI:165206
    • Tox21_302347
    • AKOS022423753
    • CS-W015313
    • NCGC00255207-01
    • BS-17334
    • CAS-6789-88-4
    • B1076
    • NS00012598
    • D70294
    • Q27291980
    • 229-856-5

  • Applications

    Hexyl benzoate (CAS 6789-88-4) is an aromatic ester widely used as a fragrance ingredient and perfume carrier/fixative in fine fragrances, body mists, soaps, detergents, and deodorants due to its soft odor, moderate volatility, and solvency; in skin care and color cosmetics it functions as an emollient and spreading agent that delivers a light, non-greasy feel, reduces tack, helps solubilize UV filters and other lipophilic actives, and enhances gloss and pigment dispersion in foundations, lipsticks, and sunscreens; in hair care it provides shine, slip, and serves as a fragrance carrier; in dermocosmetic and topical formulations it can act as a solvent/excipient to improve sensoriality and mildly support skin penetration; additionally, its good compatibility with mineral oils, esters, silicones, and many perfume materials makes hexyl benzoate useful as a diluent, viscosity adjuster, and fragrance stabilizer across personal care and perfumed household products.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6621.15
    methanol 8363.24
    isopropanol 3619.52
    water 0.19
    ethyl acetate 7795.97
    n-propanol 4685.9
    acetone 11121.08
    n-butanol 4092.5
    acetonitrile 9829.68
    DMF 10269.31
    toluene 2553.18
    isobutanol 3396.52
    1,4-dioxane 4699.13
    methyl acetate 5318.65
    THF 4721.54
    2-butanone 7196.19
    n-pentanol 2119.05
    sec-butanol 3108.27
    n-hexane 366.63
    ethylene glycol 376.19
    NMP 4959.4
    cyclohexane 663.15
    DMSO 7625.75
    n-butyl acetate 4254.54
    n-octanol 716.99
    chloroform 10163.31
    n-propyl acetate 3585.76
    acetic acid 3559.48
    dichloromethane 13320.28
    cyclohexanone 7908.8
    propylene glycol 637.03
    isopropyl acetate 3476.51
    DMAc 5063.98
    2-ethoxyethanol 2361.48
    isopentanol 3065.02
    n-heptane 123.91
    ethyl formate 3206.0
    1,2-dichloroethane 11725.13
    n-hexanol 2074.05
    2-methoxyethanol 4903.74
    isobutyl acetate 1722.88
    tetrachloromethane 801.75
    n-pentyl acetate 1816.41
    transcutol 8684.71
    n-heptanol 678.98
    ethylbenzene 1054.67
    MIBK 2376.13
    2-propoxyethanol 2799.32
    tert-butanol 3132.79
    MTBE 3981.59
    2-butoxyethanol 1332.7
    propionic acid 2804.81
    o-xylene 1022.77
    formic acid 732.01
    diethyl ether 6557.9
    m-xylene 1189.19
    p-xylene 1196.9
    chlorobenzene 3946.35
    dimethyl carbonate 1437.25
    n-octane 64.33
    formamide 2050.79
    cyclopentanone 6490.02
    2-pentanone 6187.77
    anisole 2256.62
    cyclopentyl methyl ether 3219.95
    gamma-butyrolactone 6143.79
    1-methoxy-2-propanol 3185.52
    pyridine 7132.76
    3-pentanone 3970.67
    furfural 4351.66
    n-dodecane 54.56
    diethylene glycol 1407.99
    diisopropyl ether 1117.08
    tert-amyl alcohol 2622.34
    acetylacetone 4721.06
    n-hexadecane 66.33
    acetophenone 2024.05
    methyl propionate 4752.26
    isopentyl acetate 2971.29
    trichloroethylene 16101.73
    n-nonanol 607.62
    cyclohexanol 2804.61
    benzyl alcohol 1520.76
    2-ethylhexanol 1053.17
    isooctanol 576.77
    dipropyl ether 1540.9
    1,2-dichlorobenzene 2935.15
    ethyl lactate 847.62
    propylene carbonate 3131.95
    n-methylformamide 4725.53
    2-pentanol 2481.13
    n-pentane 299.83
    1-propoxy-2-propanol 1931.7
    1-methoxy-2-propyl acetate 2313.1
    2-(2-methoxypropoxy) propanol 1066.07
    mesitylene 612.7
    ε-caprolactone 5321.94
    p-cymene 405.06
    epichlorohydrin 8836.83
    1,1,1-trichloroethane 6552.16
    2-aminoethanol 1353.1
    morpholine-4-carbaldehyde 3815.58
    sulfolane 5354.1
    2,2,4-trimethylpentane 130.15
    2-methyltetrahydrofuran 4530.42
    n-hexyl acetate 2173.71
    isooctane 111.65
    2-(2-butoxyethoxy)ethanol 1797.44
    sec-butyl acetate 1975.84
    tert-butyl acetate 2620.27
    decalin 238.76
    glycerin 641.55
    diglyme 3628.87
    acrylic acid 2069.35
    isopropyl myristate 628.83
    n-butyric acid 5401.26
    acetyl acetate 2823.1
    di(2-ethylhexyl) phthalate 443.18
    ethyl propionate 2803.69
    nitromethane 8589.44
    1,2-diethoxyethane 3742.79
    benzonitrile 2883.22
    trioctyl phosphate 344.37
    1-bromopropane 6133.51
    gamma-valerolactone 6482.14
    n-decanol 413.9
    triethyl phosphate 566.47
    4-methyl-2-pentanol 962.49
    propionitrile 5704.95
    vinylene carbonate 2892.6
    1,1,2-trichlorotrifluoroethane 3471.63
    DMS 1668.95
    cumene 553.98
    2-octanol 514.09
    2-hexanone 3337.63
    octyl acetate 829.59
    limonene 689.37
    1,2-dimethoxyethane 4627.13
    ethyl orthosilicate 532.5
    tributyl phosphate 516.17
    diacetone alcohol 2080.87
    N,N-dimethylaniline 1099.19
    acrylonitrile 6832.84
    aniline 2650.01
    1,3-propanediol 2217.98
    bromobenzene 4359.43
    dibromomethane 8355.31
    1,1,2,2-tetrachloroethane 11384.66
    2-methyl-cyclohexyl acetate 1050.29
    tetrabutyl urea 707.02
    diisobutyl methanol 493.16
    2-phenylethanol 1344.7
    styrene 1836.6
    dioctyl adipate 800.91
    dimethyl sulfate 1687.99
    ethyl butyrate 2157.91
    methyl lactate 1169.01
    butyl lactate 1084.97
    diethyl carbonate 1190.82
    propanediol butyl ether 1126.06
    triethyl orthoformate 987.46
    p-tert-butyltoluene 369.43
    methyl 4-tert-butylbenzoate 961.37
    morpholine 6827.89
    tert-butylamine 1988.92
    n-dodecanol 304.24
    dimethoxymethane 4668.72
    ethylene carbonate 2540.12
    cyrene 800.58
    2-ethoxyethyl acetate 2321.53
    2-ethylhexyl acetate 2097.61
    1,2,4-trichlorobenzene 3007.07
    4-methylpyridine 7076.41
    dibutyl ether 1551.04
    2,6-dimethyl-4-heptanol 493.16
    DEF 6795.65
    dimethyl isosorbide 1633.18
    tetrachloroethylene 6078.96
    eugenol 1025.49
    triacetin 1399.69
    span 80 889.75
    1,4-butanediol 657.76
    1,1-dichloroethane 10178.27
    2-methyl-1-pentanol 1833.85
    methyl formate 2840.27
    2-methyl-1-butanol 3098.16
    n-decane 95.62
    butyronitrile 6254.87
    3,7-dimethyl-1-octanol 790.41
    1-chlorooctane 657.77
    1-chlorotetradecane 208.22
    n-nonane 93.64
    undecane 68.84
    tert-butylcyclohexane 190.89
    cyclooctane 138.09
    cyclopentanol 2168.54
    tetrahydropyran 6786.06
    tert-amyl methyl ether 2254.49
    2,5,8-trioxanonane 1990.32
    1-hexene 2033.83
    2-isopropoxyethanol 1581.75
    2,2,2-trifluoroethanol 791.36
    methyl butyrate 4414.12

    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
Pistacia khinjuk (Egypt) leaf Pistacia khinjuk Stocks, fam. Anacardiaceae 0.01%
Narcissus poeticus absolute 8023-75-4 Narcissus poeticus L., fam. Amaryllidaceae 0.1%
Diospyros discolor, fruit peel Diospyros discolor Willd., Ebenaceae (D. blancoi), fam. Ebenaceae 1.8%
Rhus coriaria Rhus coriaria L., fam. Anarcadiaceae 0.1%
Lilac, White, Picked Flower Headspace 1 Syringa vulgaris L., fam. Oleaceae 0.22%
Jasmine rose absolute (India) Gardenia jasminoides Ellis, fam. Rubiaceae 0.48%
Inula verbascifolia ssp. parnassica Inula verbascifolia Hausskn., ssp. parnassia Tutin, fam. Asteraceae 2.4%
Inula verbascifolia ssp. methanea Inula verbascifolia ssp methanea (Hausskn.) Turin, fam. Asteraceae 0.01%
Cerastium candidissimum (Greece) Cerastium candidissimum Correns, fam. Caryophyllaceae 0.9%