Pentylphenyl octyloxybenzoate

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  • Identifiers

    CAS number
    50649-56-4

    Molecular formula
    C26H36O3

    SMILES
    CCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCCCC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 75.83%
    Balsamic 62.1%
    Sweet 49.48%
    Herbal 39.56%
    Spicy 36.35%
    Rose 32.52%
    Fresh 31.18%
    Fruity 29.27%
    Jasmin 28.52%
    Oily 28.11%

     

    Flavor
    Balsam 43.56%
    Herbal 42.3%
    Woody 36.21%
    Waxy 31.09%
    Oily 31.04%
    Spicy 28.56%
    Mild 27.12%
    Warm 26.67%
    Fresh 23.29%
    Spice 23.06%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.1

    pKa est.
    8.58 (weak base)

    Molecular weight
    396.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    496°C

    Flash point

    • 201.12 ˚C est.

  • Synonyms

    • 50649-56-4
    • pentylphenyl octyloxybenzoate
    • 4-Pentylphenyl 4-(octyloxy)benzoate
    • 4-Pentylphenyl 4-octyloxybenzoate
    • OIC716N0BU
    • EINECS 256-682-7
    • DTXSID80198691
    • P-PENTYLPHENYL P-OCTYLOXYBENZOATE
    • Benzoic acid, 4-(octyloxy)-, 4-pentylphenyl ester
    • RefChem:860103
    • DTXCID40121182
    • PENTYLPHENYL OCTYLOXYBENZOATE [INCI]
    • 4-PENTYLPHENYL 4-OCTYLOXYBENZOATE, 97
    • (4-pentylphenyl) 4-octoxybenzoate
    • 4-Pentylphenyl 4-octyloxybenzoate,97
    • UNII-OIC716N0BU
    • 4-Octyloxybenzoic acid 4-pentylphenyl ester
    • SCHEMBL3621030
    • BDTRDPSFINNZRW-UHFFFAOYSA-N
    • 4-Pentylphenyl4-(octyloxy)benzoate
    • MFCD10565652
    • BS-47796
    • 4-Pentylphenyl 4-(octyloxy)benzoate, 97%
    • DB-367930
    • NS00032111
    • 4-Octyloxy-benzoic acid 4-pentyl-phenyl ester
    • F71610
    • F867371
    • Q27285672
    • 50649-56-4

  • Applications

    Pentylphenyl octyloxybenzoate (CAS 50649-56-4) is used in several real-world applications, typically as an aroma chemical and fixative in perfumery, as a solvent or emollient in cosmetics and personal care, as a plasticizer or processing aid in polymers, coatings, and inks, as a component in household cleaning formulations, and as an intermediate or carrier in industrial chemical synthesis, with usage scope depending on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 408.68
    methanol 449.91
    isopropanol 257.89
    water 0.34
    ethyl acetate 1655.45
    n-propanol 444.37
    acetone 1615.83
    n-butanol 389.34
    acetonitrile 601.78
    DMF 1045.54
    toluene 648.68
    isobutanol 293.89
    1,4-dioxane 1002.64
    methyl acetate 1199.86
    THF 1958.65
    2-butanone 1454.67
    n-pentanol 255.68
    sec-butanol 348.08
    n-hexane 23.49
    ethylene glycol 24.0
    NMP 1518.68
    cyclohexane 107.2
    DMSO 1480.63
    n-butyl acetate 610.0
    n-octanol 81.53
    chloroform 3662.93
    n-propyl acetate 858.88
    acetic acid 614.88
    dichloromethane 5437.83
    cyclohexanone 2121.73
    propylene glycol 62.68
    isopropyl acetate 873.27
    DMAc 1906.03
    2-ethoxyethanol 511.93
    isopentanol 304.99
    n-heptane 14.17
    ethyl formate 536.8
    1,2-dichloroethane 3535.0
    n-hexanol 142.25
    2-methoxyethanol 666.91
    isobutyl acetate 447.75
    tetrachloromethane 427.04
    n-pentyl acetate 580.03
    transcutol 1996.48
    n-heptanol 101.61
    ethylbenzene 220.69
    MIBK 570.52
    2-propoxyethanol 385.49
    tert-butanol 290.9
    MTBE 674.06
    2-butoxyethanol 324.91
    propionic acid 555.28
    o-xylene 310.37
    formic acid 142.14
    diethyl ether 861.92
    m-xylene 285.08
    p-xylene 287.08
    chlorobenzene 1149.14
    dimethyl carbonate 444.58
    n-octane 9.07
    formamide 393.82
    cyclopentanone 2008.09
    2-pentanone 1175.0
    anisole 561.76
    cyclopentyl methyl ether 980.0
    gamma-butyrolactone 2106.88
    1-methoxy-2-propanol 515.59
    pyridine 1573.87
    3-pentanone 1017.79
    furfural 1248.24
    n-dodecane 7.18
    diethylene glycol 155.18
    diisopropyl ether 176.01
    tert-amyl alcohol 353.27
    acetylacetone 1395.87
    n-hexadecane 8.79
    acetophenone 634.09
    methyl propionate 1212.87
    isopentyl acetate 530.86
    trichloroethylene 5109.01
    n-nonanol 84.18
    cyclohexanol 503.62
    benzyl alcohol 378.64
    2-ethylhexanol 110.9
    isooctanol 104.83
    dipropyl ether 263.03
    1,2-dichlorobenzene 992.25
    ethyl lactate 249.12
    propylene carbonate 1050.83
    n-methylformamide 656.78
    2-pentanol 248.52
    n-pentane 23.1
    1-propoxy-2-propanol 313.04
    1-methoxy-2-propyl acetate 680.92
    2-(2-methoxypropoxy) propanol 272.23
    mesitylene 143.86
    ε-caprolactone 1760.28
    p-cymene 84.94
    epichlorohydrin 3001.75
    1,1,1-trichloroethane 2291.06
    2-aminoethanol 108.57
    morpholine-4-carbaldehyde 1097.16
    sulfolane 2162.88
    2,2,4-trimethylpentane 25.92
    2-methyltetrahydrofuran 1507.18
    n-hexyl acetate 504.6
    isooctane 12.93
    2-(2-butoxyethoxy)ethanol 393.85
    sec-butyl acetate 583.94
    tert-butyl acetate 840.41
    decalin 42.29
    glycerin 83.18
    diglyme 1110.6
    acrylic acid 409.22
    isopropyl myristate 134.65
    n-butyric acid 983.63
    acetyl acetate 846.12
    di(2-ethylhexyl) phthalate 128.75
    ethyl propionate 783.08
    nitromethane 1737.73
    1,2-diethoxyethane 806.97
    benzonitrile 493.74
    trioctyl phosphate 81.54
    1-bromopropane 1431.72
    gamma-valerolactone 2291.2
    n-decanol 54.27
    triethyl phosphate 227.53
    4-methyl-2-pentanol 127.76
    propionitrile 562.54
    vinylene carbonate 874.95
    1,1,2-trichlorotrifluoroethane 1302.4
    DMS 561.64
    cumene 113.78
    2-octanol 81.49
    2-hexanone 721.07
    octyl acetate 183.62
    limonene 154.41
    1,2-dimethoxyethane 943.87
    ethyl orthosilicate 224.35
    tributyl phosphate 124.53
    diacetone alcohol 618.74
    N,N-dimethylaniline 287.48
    acrylonitrile 628.75
    aniline 647.97
    1,3-propanediol 219.31
    bromobenzene 1337.64
    dibromomethane 2942.61
    1,1,2,2-tetrachloroethane 3939.34
    2-methyl-cyclohexyl acetate 341.89
    tetrabutyl urea 174.33
    diisobutyl methanol 72.46
    2-phenylethanol 253.35
    styrene 342.47
    dioctyl adipate 247.42
    dimethyl sulfate 737.84
    ethyl butyrate 535.92
    methyl lactate 315.06
    butyl lactate 325.71
    diethyl carbonate 326.7
    propanediol butyl ether 200.21
    triethyl orthoformate 339.97
    p-tert-butyltoluene 76.31
    methyl 4-tert-butylbenzoate 389.83
    morpholine 1389.24
    tert-butylamine 166.78
    n-dodecanol 38.73
    dimethoxymethane 1024.49
    ethylene carbonate 839.06
    cyrene 302.87
    2-ethoxyethyl acetate 935.41
    2-ethylhexyl acetate 419.12
    1,2,4-trichlorobenzene 1215.18
    4-methylpyridine 1439.95
    dibutyl ether 232.76
    2,6-dimethyl-4-heptanol 72.46
    DEF 1304.57
    dimethyl isosorbide 619.39
    tetrachloroethylene 2267.03
    eugenol 315.36
    triacetin 592.32
    span 80 226.05
    1,4-butanediol 82.13
    1,1-dichloroethane 2458.15
    2-methyl-1-pentanol 263.94
    methyl formate 460.68
    2-methyl-1-butanol 344.14
    n-decane 14.04
    butyronitrile 547.2
    3,7-dimethyl-1-octanol 99.62
    1-chlorooctane 103.69
    1-chlorotetradecane 32.54
    n-nonane 12.37
    undecane 9.34
    tert-butylcyclohexane 29.3
    cyclooctane 22.07
    cyclopentanol 440.91
    tetrahydropyran 1583.13
    tert-amyl methyl ether 497.38
    2,5,8-trioxanonane 541.0
    1-hexene 144.94
    2-isopropoxyethanol 371.5
    2,2,2-trifluoroethanol 255.59
    methyl butyrate 1029.52

    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