2(3H)-Benzofuranone, 5,7-bis(1,1-dimethylethyl)-3-hydroxy-, reaction products with o-xylene

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  • Identifiers

    CAS number
    181314-48-7

    Molecular formula
    C24H30O2

    SMILES
    CCCCC1C2=C(C=CC(=C2CCCC)C3=C(C=C(C=C3)C)C)OC1=O

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 39.96%
    Spicy 39.41%
    Animal 39.08%
    Herbal 30.02%
    Sweet 27.76%
    Leathery 26.51%
    Woody 26.37%
    Phenolic 26.19%
    Fruity 25.67%
    Musk 25.53%

     

    Flavor
    Bitter 43.65%
    Herbal 32.45%
    Woody 25.93%
    Spice 21.57%
    Lovage 21.39%
    Cedarleaf 20.38%
    Parsley 20.26%
    Thymol 19.86%
    Outdoor 19.71%
    Creosote 19.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.6

    pKa est.
    7.67 (neutral)

    Molecular weight
    350.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    522°C

    Flash point

    • 185.5 ˚C est.

  • Synonyms

    • 181314-48-7
    • RefChem:439837
    • DTXSID901041575
    • xylyl dibutylbenzofuranone
    • Xylyldibutylbenzofuranone
    • 3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one
    • SCHEMBL927397
    • SCHEMBL29413195
    • AKOS015914426
    • 314X487
    • 181314-48-7

  • Applications

    For the chemical 2(3H)-Benzofuranone, 5,7-bis(1,1-dimethylethyl)-3-hydroxy-, reaction products with o-xylene (CAS 181314-48-7), real-world applications are typically centered on fragrance chemistry and related industries: it may be used as an odorant and fixative in perfumery; as a fragrance ingredient in cosmetics and personal care; as a fragrance additive in household products and cleaners; and as an industrial synthesis intermediate or building block for specialty chemicals in industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 805.87
    methanol 530.67
    isopropanol 581.45
    water 0.08
    ethyl acetate 1504.97
    n-propanol 937.5
    acetone 1392.87
    n-butanol 976.04
    acetonitrile 452.03
    DMF 2303.12
    toluene 1320.66
    isobutanol 798.49
    1,4-dioxane 2022.64
    methyl acetate 1067.86
    THF 2182.62
    2-butanone 1576.89
    n-pentanol 596.9
    sec-butanol 784.49
    n-hexane 75.49
    ethylene glycol 59.31
    NMP 2181.87
    cyclohexane 162.06
    DMSO 577.97
    n-butyl acetate 1069.6
    n-octanol 170.89
    chloroform 2713.92
    n-propyl acetate 774.66
    acetic acid 439.83
    dichloromethane 2969.47
    cyclohexanone 2407.06
    propylene glycol 138.79
    isopropyl acetate 1186.79
    DMAc 2266.85
    2-ethoxyethanol 769.28
    isopentanol 875.29
    n-heptane 23.81
    ethyl formate 522.34
    1,2-dichloroethane 2751.04
    n-hexanol 597.49
    2-methoxyethanol 1154.75
    isobutyl acetate 671.53
    tetrachloromethane 278.34
    n-pentyl acetate 787.33
    transcutol 2454.1
    n-heptanol 237.04
    ethylbenzene 470.99
    MIBK 970.0
    2-propoxyethanol 1081.93
    tert-butanol 499.2
    MTBE 1275.53
    2-butoxyethanol 573.1
    propionic acid 472.23
    o-xylene 532.42
    formic acid 106.21
    diethyl ether 1803.22
    m-xylene 631.19
    p-xylene 552.92
    chlorobenzene 1583.3
    dimethyl carbonate 605.8
    n-octane 16.23
    formamide 239.9
    cyclopentanone 2129.47
    2-pentanone 1580.41
    anisole 912.34
    cyclopentyl methyl ether 1624.28
    gamma-butyrolactone 1684.34
    1-methoxy-2-propanol 941.62
    pyridine 2191.34
    3-pentanone 1257.61
    furfural 1339.95
    n-dodecane 14.56
    diethylene glycol 488.09
    diisopropyl ether 448.04
    tert-amyl alcohol 627.45
    acetylacetone 1437.03
    n-hexadecane 18.18
    acetophenone 794.67
    methyl propionate 1274.17
    isopentyl acetate 1095.84
    trichloroethylene 4032.2
    n-nonanol 178.08
    cyclohexanol 918.24
    benzyl alcohol 649.23
    2-ethylhexanol 329.26
    isooctanol 232.7
    dipropyl ether 411.54
    1,2-dichlorobenzene 1147.32
    ethyl lactate 270.87
    propylene carbonate 1021.15
    n-methylformamide 710.76
    2-pentanol 682.58
    n-pentane 84.23
    1-propoxy-2-propanol 634.05
    1-methoxy-2-propyl acetate 1119.58
    2-(2-methoxypropoxy) propanol 472.07
    mesitylene 317.43
    ε-caprolactone 1909.07
    p-cymene 174.56
    epichlorohydrin 2940.0
    1,1,1-trichloroethane 1488.99
    2-aminoethanol 236.61
    morpholine-4-carbaldehyde 2130.54
    sulfolane 1347.26
    2,2,4-trimethylpentane 59.34
    2-methyltetrahydrofuran 2158.81
    n-hexyl acetate 850.22
    isooctane 38.74
    2-(2-butoxyethoxy)ethanol 746.85
    sec-butyl acetate 726.31
    tert-butyl acetate 1039.11
    decalin 87.86
    glycerin 171.52
    diglyme 1372.38
    acrylic acid 355.06
    isopropyl myristate 263.44
    n-butyric acid 891.59
    acetyl acetate 748.34
    di(2-ethylhexyl) phthalate 277.94
    ethyl propionate 726.21
    nitromethane 881.06
    1,2-diethoxyethane 1282.42
    benzonitrile 896.27
    trioctyl phosphate 171.38
    1-bromopropane 1557.97
    gamma-valerolactone 2852.67
    n-decanol 125.94
    triethyl phosphate 242.19
    4-methyl-2-pentanol 389.38
    propionitrile 682.57
    vinylene carbonate 922.61
    1,1,2-trichlorotrifluoroethane 1127.06
    DMS 859.47
    cumene 255.41
    2-octanol 178.46
    2-hexanone 833.71
    octyl acetate 343.93
    limonene 278.76
    1,2-dimethoxyethane 1263.66
    ethyl orthosilicate 254.28
    tributyl phosphate 235.94
    diacetone alcohol 779.47
    N,N-dimethylaniline 512.68
    acrylonitrile 711.74
    aniline 1125.29
    1,3-propanediol 470.93
    bromobenzene 1722.28
    dibromomethane 1926.48
    1,1,2,2-tetrachloroethane 3004.6
    2-methyl-cyclohexyl acetate 502.4
    tetrabutyl urea 334.16
    diisobutyl methanol 178.15
    2-phenylethanol 658.22
    styrene 665.43
    dioctyl adipate 364.6
    dimethyl sulfate 668.07
    ethyl butyrate 551.37
    methyl lactate 378.2
    butyl lactate 415.77
    diethyl carbonate 348.7
    propanediol butyl ether 370.79
    triethyl orthoformate 391.46
    p-tert-butyltoluene 160.6
    methyl 4-tert-butylbenzoate 497.78
    morpholine 2826.04
    tert-butylamine 348.88
    n-dodecanol 95.64
    dimethoxymethane 1723.07
    ethylene carbonate 873.3
    cyrene 473.24
    2-ethoxyethyl acetate 1209.65
    2-ethylhexyl acetate 907.96
    1,2,4-trichlorobenzene 1315.28
    4-methylpyridine 2584.9
    dibutyl ether 380.1
    2,6-dimethyl-4-heptanol 178.15
    DEF 2217.74
    dimethyl isosorbide 842.05
    tetrachloroethylene 1670.33
    eugenol 488.64
    triacetin 594.73
    span 80 390.14
    1,4-butanediol 192.59
    1,1-dichloroethane 2044.22
    2-methyl-1-pentanol 706.57
    methyl formate 462.82
    2-methyl-1-butanol 981.41
    n-decane 25.36
    butyronitrile 857.4
    3,7-dimethyl-1-octanol 256.89
    1-chlorooctane 192.23
    1-chlorotetradecane 71.71
    n-nonane 21.53
    undecane 18.49
    tert-butylcyclohexane 64.59
    cyclooctane 46.15
    cyclopentanol 718.22
    tetrahydropyran 2675.95
    tert-amyl methyl ether 953.71
    2,5,8-trioxanonane 817.68
    1-hexene 404.63
    2-isopropoxyethanol 617.06
    2,2,2-trifluoroethanol 158.38
    methyl butyrate 886.91

    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