Phenethyl hexanoate

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  • Identifiers

    CAS number
    6290-37-5

    Molecular formula
    C14H20O2

    SMILES
    CCCCCC(=O)OCCC1=CC=CC=C1

    Retention indicies (RI)

    • Carbowax: 2134.0

  • Odor profile

    Fruity 82.7%
    Floral 73.09%
    Sweet 72.3%
    Green 69.74%
    Rose 62.51%
    Honey 54.11%
    Waxy 53.6%
    Winey 50.01%
    Pineapple 44.08%
    Herbal 43.88%

    Scent© AI

  • Properties

    XLogP3-AA
    4.2

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    291°C

    Flash point est.
    135.47 ˚C

    Solubility expt.

    • Insoluble in water; soluble in oils
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • 2-Phenylethyl hexanoate
    • 6290-37-5
    • PHENETHYL HEXANOATE
    • 2-Phenethyl hexanoate
    • Hexanoic acid, 2-phenylethyl ester
    • Phenylethyl caproate
    • 2-Phenylethyl caproate
    • Hexanoic acid, phenethyl ester
    • Benzylcarbinyl caproate
    • Phenylethyl hexanoate
    • Benzylcarbinyl hexanoate
    • Phenethyl caproate
    • FEMA No. 3221
    • FEMA 3221
    • NSC 6651
    • X7R57M68KR
    • DTXSID5047584
    • Phenylethyl n-hexanoate
    • NSC-6651
    • EINECS 228-538-3
    • AI3-22073
    • DTXCID3027584
    • PHENETHYL HEXANOATE [FHFI]
    • UNII-X7R57M68KR
    • hexanoic acid phenethyl ester
    • starbld0009584
    • Fema3221
    • SCHEMBL473563
    • CHEMBL3185758
    • NSC6651
    • Phenethyl hexanoate, >=97%, FG
    • Tox21_302527
    • MFCD00027279
    • AKOS017170603
    • NCGC00256798-01
    • AS-57593
    • CAS-6290-37-5
    • DB-287490
    • NS00022577
    • D95708
    • Q27293649
    • 228-538-3

  • Applications

    Phenethyl hexanoate (CAS 6290-37-5) is a fruity, softly floral ester with rose and honey nuances that perfumers prize for recreating natural citrus and berry notes; industrially it is widely employed to refine the heart and base accords of fine fragrances, increase diffusion in soaps, shower gels and shampoos, add sweet depth to scented candles and wax melts, and act as a flavor ingredient imparting fresh sugary tones to confectionery, beverages, dairy desserts, liquid seasonings and composite fruit flavors; in addition, it serves as a masking agent that suppresses technical off-odors and enhances sensory appeal in eco-friendly consumer goods thanks to its excellent compatibility with bio-derived solvents.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3108.11
    methanol 5023.83
    isopropanol 1293.24
    water 0.36
    ethyl acetate 3577.54
    n-propanol 1772.85
    acetone 4665.81
    n-butanol 1442.32
    acetonitrile 3671.22
    DMF 3939.44
    toluene 887.25
    isobutanol 1031.16
    1,4-dioxane 3304.41
    methyl acetate 2136.09
    THF 2857.5
    2-butanone 2439.76
    n-pentanol 864.12
    sec-butanol 904.3
    n-hexane 83.95
    ethylene glycol 249.75
    NMP 2066.77
    cyclohexane 186.0
    DMSO 5157.59
    n-butyl acetate 1550.79
    n-octanol 192.46
    chloroform 5672.86
    n-propyl acetate 1457.59
    acetic acid 2115.26
    dichloromethane 7341.57
    cyclohexanone 3031.26
    propylene glycol 340.01
    isopropyl acetate 1498.38
    DMAc 2425.93
    2-ethoxyethanol 1308.24
    isopentanol 1043.49
    n-heptane 36.35
    ethyl formate 1318.55
    1,2-dichloroethane 5513.9
    n-hexanol 675.51
    2-methoxyethanol 2365.96
    isobutyl acetate 753.56
    tetrachloromethane 397.3
    n-pentyl acetate 607.03
    transcutol 5384.2
    n-heptanol 211.23
    ethylbenzene 359.35
    MIBK 946.18
    2-propoxyethanol 1207.61
    tert-butanol 1196.5
    MTBE 1427.39
    2-butoxyethanol 538.68
    propionic acid 1282.28
    o-xylene 379.27
    formic acid 576.54
    diethyl ether 2799.03
    m-xylene 426.55
    p-xylene 439.78
    chlorobenzene 1496.04
    dimethyl carbonate 646.34
    n-octane 15.34
    formamide 1309.29
    cyclopentanone 2786.54
    2-pentanone 2185.53
    anisole 927.04
    cyclopentyl methyl ether 1436.06
    gamma-butyrolactone 2862.6
    1-methoxy-2-propanol 1416.57
    pyridine 3142.13
    3-pentanone 1505.82
    furfural 2007.68
    n-dodecane 15.13
    diethylene glycol 839.71
    diisopropyl ether 410.47
    tert-amyl alcohol 825.82
    acetylacetone 2203.69
    n-hexadecane 18.3
    acetophenone 810.07
    methyl propionate 1938.56
    isopentyl acetate 1146.6
    trichloroethylene 7259.85
    n-nonanol 177.35
    cyclohexanol 1048.68
    benzyl alcohol 646.29
    2-ethylhexanol 380.42
    isooctanol 181.53
    dipropyl ether 630.63
    1,2-dichlorobenzene 1195.15
    ethyl lactate 369.34
    propylene carbonate 1387.51
    n-methylformamide 1920.23
    2-pentanol 723.72
    n-pentane 59.61
    1-propoxy-2-propanol 782.22
    1-methoxy-2-propyl acetate 1114.11
    2-(2-methoxypropoxy) propanol 562.21
    mesitylene 239.17
    ε-caprolactone 2164.76
    p-cymene 163.45
    epichlorohydrin 4182.96
    1,1,1-trichloroethane 2522.11
    2-aminoethanol 708.93
    morpholine-4-carbaldehyde 2045.12
    sulfolane 2828.28
    2,2,4-trimethylpentane 37.91
    2-methyltetrahydrofuran 2085.22
    n-hexyl acetate 745.81
    isooctane 29.8
    2-(2-butoxyethoxy)ethanol 884.52
    sec-butyl acetate 810.64
    tert-butyl acetate 1142.05
    decalin 85.94
    glycerin 413.74
    diglyme 1970.51
    acrylic acid 940.84
    isopropyl myristate 245.52
    n-butyric acid 2147.98
    acetyl acetate 1506.84
    di(2-ethylhexyl) phthalate 223.32
    ethyl propionate 1143.52
    nitromethane 4464.94
    1,2-diethoxyethane 1816.97
    benzonitrile 991.52
    trioctyl phosphate 146.83
    1-bromopropane 2270.13
    gamma-valerolactone 3194.99
    n-decanol 125.49
    triethyl phosphate 313.36
    4-methyl-2-pentanol 327.06
    propionitrile 1763.06
    vinylene carbonate 1274.14
    1,1,2-trichlorotrifluoroethane 1715.28
    DMS 806.62
    cumene 203.48
    2-octanol 137.21
    2-hexanone 1263.39
    octyl acetate 301.16
    limonene 279.54
    1,2-dimethoxyethane 2367.2
    ethyl orthosilicate 293.07
    tributyl phosphate 239.28
    diacetone alcohol 932.73
    N,N-dimethylaniline 455.59
    acrylonitrile 2099.43
    aniline 1058.15
    1,3-propanediol 1047.69
    bromobenzene 1677.07
    dibromomethane 4138.43
    1,1,2,2-tetrachloroethane 5188.17
    2-methyl-cyclohexyl acetate 521.49
    tetrabutyl urea 304.46
    diisobutyl methanol 194.52
    2-phenylethanol 563.96
    styrene 622.47
    dioctyl adipate 391.07
    dimethyl sulfate 890.55
    ethyl butyrate 960.1
    methyl lactate 510.02
    butyl lactate 425.98
    diethyl carbonate 577.5
    propanediol butyl ether 442.64
    triethyl orthoformate 506.65
    p-tert-butyltoluene 146.81
    methyl 4-tert-butylbenzoate 463.11
    morpholine 4171.26
    tert-butylamine 673.8
    n-dodecanol 93.88
    dimethoxymethane 2229.91
    ethylene carbonate 1217.23
    cyrene 460.3
    2-ethoxyethyl acetate 1006.25
    2-ethylhexyl acetate 805.62
    1,2,4-trichlorobenzene 1258.61
    4-methylpyridine 2543.2
    dibutyl ether 538.32
    2,6-dimethyl-4-heptanol 194.52
    DEF 2390.42
    dimethyl isosorbide 965.15
    tetrachloroethylene 3029.19
    eugenol 471.19
    triacetin 730.33
    span 80 446.62
    1,4-butanediol 352.26
    1,1-dichloroethane 3749.61
    2-methyl-1-pentanol 684.6
    methyl formate 1148.05
    2-methyl-1-butanol 948.44
    n-decane 24.99
    butyronitrile 1793.84
    3,7-dimethyl-1-octanol 237.02
    1-chlorooctane 180.43
    1-chlorotetradecane 64.94
    n-nonane 23.09
    undecane 18.51
    tert-butylcyclohexane 65.14
    cyclooctane 36.85
    cyclopentanol 873.07
    tetrahydropyran 3475.55
    tert-amyl methyl ether 807.92
    2,5,8-trioxanonane 1181.78
    1-hexene 558.48
    2-isopropoxyethanol 787.94
    2,2,2-trifluoroethanol 465.53
    methyl butyrate 1660.37

    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
Michelia alba leaf (Japan) Michelia alba DC., fam. Magnoliaceae 4.0%
Cinnamon flower (India) 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.44%