Hexanoic acid, 2-ethyl-, phenylmethyl ester

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  • Identifiers

    CAS number
    67874-83-3

    Molecular formula
    C15H22O2

    SMILES
    CCCCC(CC)C(=O)OCC1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 77.95%
    Herbal 59.37%
    Floral 46.88%
    Woody 46.4%
    Balsamic 41.16%
    Sweet 39.65%
    Oily 36.52%
    Spicy 31.12%
    Jasmin 30.62%
    Berry 28.02%

     

    Flavor
    Fruity 68.04%
    Green 62.06%
    Waxy 52.84%
    Oily 38.11%
    Floral 36.12%
    Sweet 35.83%
    Tropical 32.85%
    Wine 32.17%
    Herbal 30.16%
    Jasmin 29.88%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    7.29 (neutral)

    Molecular weight
    234.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    288°C

    Flash point

    • 132.36 ˚C est.

  • Synonyms

    • Benzyl 2-ethylhexanoate
    • 67874-83-3
    • Hexanoic acid, 2-ethyl-, phenylmethyl ester
    • EINECS 267-512-6
    • DTXSID10886998
    • SCHEMBL3823743
    • FHCYNCMLCRSWSM-UHFFFAOYSA-N
    • DTXCID001026314
    • NS00054459

  • Applications

    Hexanoic acid, 2-ethyl-, phenylmethyl ester (CAS number: 67874-83-3) is commonly used as a plasticizer for PVC and other polymers to improve flexibility and processability, and it can function as a solvent or processing aid in coatings, inks, and adhesives. In fragrance and cosmetics, it can serve as a carrier for aroma compounds and may act as a fixative or odorant contributor. It is occasionally used as a formulation component in cosmetic products as a solvent or texturizing agent, and as an intermediate in organic synthesis for specialty chemicals. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5741.06
    methanol 7154.96
    isopropanol 3417.29
    water 0.63
    ethyl acetate 7785.53
    n-propanol 4359.26
    acetone 8714.19
    n-butanol 3727.8
    acetonitrile 8832.89
    DMF 5710.41
    toluene 2107.58
    isobutanol 3026.34
    1,4-dioxane 5901.41
    methyl acetate 5170.38
    THF 4120.13
    2-butanone 5802.0
    n-pentanol 1950.9
    sec-butanol 2709.43
    n-hexane 314.19
    ethylene glycol 234.36
    NMP 3268.99
    cyclohexane 791.11
    DMSO 4069.64
    n-butyl acetate 4483.19
    n-octanol 696.19
    chloroform 11795.56
    n-propyl acetate 3840.95
    acetic acid 3436.37
    dichloromethane 14252.37
    cyclohexanone 7121.2
    propylene glycol 393.94
    isopropyl acetate 3752.95
    DMAc 3814.56
    2-ethoxyethanol 2185.11
    isopentanol 2873.88
    n-heptane 129.23
    ethyl formate 3495.2
    1,2-dichloroethane 10733.53
    n-hexanol 1883.2
    2-methoxyethanol 3683.31
    isobutyl acetate 1974.27
    tetrachloromethane 1079.02
    n-pentyl acetate 1942.08
    transcutol 7354.34
    n-heptanol 700.2
    ethylbenzene 1076.54
    MIBK 2225.98
    2-propoxyethanol 2512.74
    tert-butanol 2856.62
    MTBE 4233.39
    2-butoxyethanol 1336.3
    propionic acid 2585.33
    o-xylene 1019.63
    formic acid 683.68
    diethyl ether 7124.97
    m-xylene 1069.07
    p-xylene 1373.31
    chlorobenzene 3868.7
    dimethyl carbonate 1164.95
    n-octane 66.68
    formamide 1821.94
    cyclopentanone 5199.79
    2-pentanone 5229.63
    anisole 2168.1
    cyclopentyl methyl ether 2560.97
    gamma-butyrolactone 5145.97
    1-methoxy-2-propanol 2346.12
    pyridine 6415.32
    3-pentanone 3442.74
    furfural 3863.21
    n-dodecane 55.64
    diethylene glycol 1140.99
    diisopropyl ether 1208.46
    tert-amyl alcohol 2399.8
    acetylacetone 4036.63
    n-hexadecane 67.41
    acetophenone 1926.99
    methyl propionate 3694.58
    isopentyl acetate 3179.25
    trichloroethylene 15106.86
    n-nonanol 587.49
    cyclohexanol 2581.93
    benzyl alcohol 1347.21
    2-ethylhexanol 1070.81
    isooctanol 609.78
    dipropyl ether 1565.61
    1,2-dichlorobenzene 2939.1
    ethyl lactate 779.9
    propylene carbonate 3051.01
    n-methylformamide 3302.72
    2-pentanol 2158.45
    n-pentane 271.32
    1-propoxy-2-propanol 1789.69
    1-methoxy-2-propyl acetate 2254.03
    2-(2-methoxypropoxy) propanol 970.96
    mesitylene 616.6
    ε-caprolactone 5350.42
    p-cymene 441.22
    epichlorohydrin 7310.08
    1,1,1-trichloroethane 6622.02
    2-aminoethanol 943.42
    morpholine-4-carbaldehyde 3082.82
    sulfolane 3787.7
    2,2,4-trimethylpentane 137.68
    2-methyltetrahydrofuran 4077.15
    n-hexyl acetate 2105.0
    isooctane 110.98
    2-(2-butoxyethoxy)ethanol 1541.42
    sec-butyl acetate 2267.13
    tert-butyl acetate 2622.86
    decalin 255.77
    glycerin 448.32
    diglyme 3423.3
    acrylic acid 1828.67
    isopropyl myristate 644.76
    n-butyric acid 5233.36
    acetyl acetate 2988.83
    di(2-ethylhexyl) phthalate 453.98
    ethyl propionate 2871.97
    nitromethane 7211.74
    1,2-diethoxyethane 3784.9
    benzonitrile 2681.69
    trioctyl phosphate 340.28
    1-bromopropane 5534.34
    gamma-valerolactone 6012.73
    n-decanol 391.38
    triethyl phosphate 633.07
    4-methyl-2-pentanol 1003.93
    propionitrile 5197.59
    vinylene carbonate 2969.98
    1,1,2-trichlorotrifluoroethane 2767.25
    DMS 1522.92
    cumene 591.01
    2-octanol 520.71
    2-hexanone 2983.77
    octyl acetate 818.59
    limonene 735.08
    1,2-dimethoxyethane 4757.21
    ethyl orthosilicate 609.58
    tributyl phosphate 507.73
    diacetone alcohol 1717.85
    N,N-dimethylaniline 1026.91
    acrylonitrile 5292.47
    aniline 2280.34
    1,3-propanediol 1803.92
    bromobenzene 4281.59
    dibromomethane 8602.32
    1,1,2,2-tetrachloroethane 10168.92
    2-methyl-cyclohexyl acetate 1180.24
    tetrabutyl urea 640.05
    diisobutyl methanol 520.38
    2-phenylethanol 1281.91
    styrene 1690.83
    dioctyl adipate 792.96
    dimethyl sulfate 1251.17
    ethyl butyrate 2431.15
    methyl lactate 839.27
    butyl lactate 1044.59
    diethyl carbonate 1379.82
    propanediol butyl ether 891.95
    triethyl orthoformate 1144.74
    p-tert-butyltoluene 390.16
    methyl 4-tert-butylbenzoate 985.38
    morpholine 6609.61
    tert-butylamine 1870.54
    n-dodecanol 283.04
    dimethoxymethane 3504.94
    ethylene carbonate 2803.88
    cyrene 764.1
    2-ethoxyethyl acetate 2340.62
    2-ethylhexyl acetate 2163.36
    1,2,4-trichlorobenzene 2831.95
    4-methylpyridine 5941.59
    dibutyl ether 1515.56
    2,6-dimethyl-4-heptanol 520.38
    DEF 4979.8
    dimethyl isosorbide 1543.59
    tetrachloroethylene 6089.29
    eugenol 992.02
    triacetin 1361.73
    span 80 822.59
    1,4-butanediol 580.65
    1,1-dichloroethane 9911.25
    2-methyl-1-pentanol 1732.87
    methyl formate 2246.95
    2-methyl-1-butanol 2786.55
    n-decane 99.74
    butyronitrile 5799.25
    3,7-dimethyl-1-octanol 739.26
    1-chlorooctane 643.81
    1-chlorotetradecane 204.9
    n-nonane 93.74
    undecane 71.58
    tert-butylcyclohexane 205.86
    cyclooctane 148.79
    cyclopentanol 1836.7
    tetrahydropyran 7189.96
    tert-amyl methyl ether 2165.74
    2,5,8-trioxanonane 1796.29
    1-hexene 1657.84
    2-isopropoxyethanol 1467.56
    2,2,2-trifluoroethanol 811.25
    methyl butyrate 4478.85

    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