Acetoxytetramethylbutylphenyl tetramethylbutylbenzofuranone

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  • Identifiers

    CAS number
    216698-07-6

    Molecular formula
    C32H44O4

    SMILES
    CC(=O)OC1=C(C=C(C=C1)C(C)(C)CC(C)(C)C)C2C3=C(C=CC(=C3)C(C)(C)CC(C)(C)C)OC2=O

    Safety labels

  • Odor profile

    Fragrance
    Woody 63.04%
    Musk 50.58%
    Dry 47.2%
    Amber 45.63%
    Floral 41.87%
    Vetiver 35.38%
    Powdery 35.35%
    Fatty 33.38%
    Fruity 32.95%
    Orris 30.31%

     

    Flavor
    Woody 39.9%
    Bitter 35.09%
    Camphor 32.59%
    Herbal 24.11%
    Phenolic 23.17%
    Mild 23.16%
    Musty 22.94%
    Spice 20.91%
    Green pepper 19.81%
    Thymol 19.69%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.6

    pKa est.
    8.03 (weak base)

    Molecular weight
    492.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    566°C

    Flash point

    • 209.61 ˚C est.

  • Synonyms

    • Acetoxytetramethylbutylphenyl tetramethylbutylbenzofuranone
    • 2L4B26EVDW
    • TINOGARD L01
    • DTXSID70889127
    • 2(3H)-Benzofuranone, 3-(2-(acetyloxy)-5-(1,1,3,3-tetramethylbutyl)phenyl)-5-(1,1,3,3-tetramethylbutyl)-
    • 2(3H)-Benzofuranone, 3-[2-(acetyloxy)-5-(1,1,3,3-tetramethylbutyl)phenyl]-5-(1,1,3,3-tetramethylbutyl)-
    • 2-(2-Oxo-5-(1,1,3,3-tetramethylbutyl)-2,3-dihydro-1-benzofuran-3-yl)-4-(1,1,3,3-tetramethylbutyl)phenyl acetate
    • RefChem:552438
    • DTXCID301028395
    • ACETOXYTETRAMETHYLBUTYLPHENYL TETRAMETHYLBUTYLBENZOFURANONE [INCI]
    • 431-770-1
    • 216698-07-6
    • [2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate
    • UNII-2L4B26EVDW
    • SCHEMBL466198
    • UHPDROGOQWZCNC-UHFFFAOYSA-N
    • ODH 7800
    • 2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl acetate
    • NS00009289
    • EC 431-770-1
    • Q27254884
    • 3-[2-(Acetyloxy)-5-(1,1,3,3-tetramethylbutyl)phenyl]-5-(1,1,3,3-tetramethylbutyl)-2(3H)-benzofuranone
    • 216698-07-6

  • Applications

    Acetoxytetramethylbutylphenyl tetramethylbutylbenzofuranone, CAS 216698-07-6, is primarily used as an odorant and fixative in fragrance applications. In perfumery and fragrance formulations, it helps shape and extend aroma profiles. It is commonly used in cosmetics and personal care products (creams, lotions, and other scented items) to provide a long-lasting fragrance. It is also added to household products such as cleaners and detergents to impart a pleasant scent. In industrial settings, it may be used as an odorant or fragrance additive in plastics and polymer materials, as well as in coatings and inks to introduce and retain fragrance in the finished material. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 235.34
    methanol 178.95
    isopropanol 154.86
    water 0.54
    ethyl acetate 467.14
    n-propanol 231.74
    acetone 483.24
    n-butanol 179.61
    acetonitrile 258.68
    DMF 1395.52
    toluene 159.68
    isobutanol 162.9
    1,4-dioxane 297.96
    methyl acetate 486.39
    THF 873.08
    2-butanone 497.08
    n-pentanol 137.07
    sec-butanol 175.19
    n-hexane 14.29
    ethylene glycol 51.83
    NMP 1478.52
    cyclohexane 8.4
    DMSO 571.64
    n-butyl acetate 298.74
    n-octanol 72.53
    chloroform 1416.77
    n-propyl acetate 289.37
    acetic acid 679.14
    dichloromethane 1076.97
    cyclohexanone 473.65
    propylene glycol 115.47
    isopropyl acetate 354.91
    DMAc 1437.83
    2-ethoxyethanol 297.16
    isopentanol 128.69
    n-heptane 7.91
    ethyl formate 317.44
    1,2-dichloroethane 587.17
    n-hexanol 123.66
    2-methoxyethanol 487.27
    isobutyl acetate 219.8
    tetrachloromethane 149.0
    n-pentyl acetate 238.81
    transcutol 611.78
    n-heptanol 78.58
    ethylbenzene 68.93
    MIBK 246.46
    2-propoxyethanol 426.56
    tert-butanol 128.61
    MTBE 200.51
    2-butoxyethanol 270.87
    propionic acid 352.4
    o-xylene 82.57
    formic acid 284.22
    diethyl ether 231.47
    m-xylene 95.59
    p-xylene 92.92
    chlorobenzene 288.72
    dimethyl carbonate 440.44
    n-octane 3.71
    formamide 346.19
    cyclopentanone 775.11
    2-pentanone 406.98
    anisole 211.24
    cyclopentyl methyl ether 375.86
    gamma-butyrolactone 1025.72
    1-methoxy-2-propanol 455.12
    pyridine 450.14
    3-pentanone 344.25
    furfural 745.64
    n-dodecane 2.59
    diethylene glycol 227.88
    diisopropyl ether 65.68
    tert-amyl alcohol 149.6
    acetylacetone 536.73
    n-hexadecane 3.03
    acetophenone 271.16
    methyl propionate 537.36
    isopentyl acetate 263.41
    trichloroethylene 1520.16
    n-nonanol 70.09
    cyclohexanol 127.55
    benzyl alcohol 167.93
    2-ethylhexanol 75.98
    isooctanol 65.21
    dipropyl ether 124.08
    1,2-dichlorobenzene 298.48
    ethyl lactate 200.8
    propylene carbonate 617.87
    n-methylformamide 657.62
    2-pentanol 121.81
    n-pentane 13.22
    1-propoxy-2-propanol 287.8
    1-methoxy-2-propyl acetate 468.47
    2-(2-methoxypropoxy) propanol 250.27
    mesitylene 40.09
    ε-caprolactone 607.5
    p-cymene 43.65
    epichlorohydrin 1237.16
    1,1,1-trichloroethane 651.37
    2-aminoethanol 149.04
    morpholine-4-carbaldehyde 1044.03
    sulfolane 1065.74
    2,2,4-trimethylpentane 8.84
    2-methyltetrahydrofuran 549.4
    n-hexyl acetate 281.14
    isooctane 4.58
    2-(2-butoxyethoxy)ethanol 287.87
    sec-butyl acetate 226.74
    tert-butyl acetate 330.5
    decalin 8.17
    glycerin 175.86
    diglyme 522.43
    acrylic acid 368.0
    isopropyl myristate 80.21
    n-butyric acid 443.67
    acetyl acetate 364.85
    di(2-ethylhexyl) phthalate 110.16
    ethyl propionate 295.65
    nitromethane 1151.93
    1,2-diethoxyethane 219.28
    benzonitrile 198.65
    trioctyl phosphate 76.02
    1-bromopropane 314.13
    gamma-valerolactone 1131.91
    n-decanol 43.87
    triethyl phosphate 129.2
    4-methyl-2-pentanol 69.93
    propionitrile 224.78
    vinylene carbonate 600.52
    1,1,2-trichlorotrifluoroethane 945.28
    DMS 385.69
    cumene 47.43
    2-octanol 53.47
    2-hexanone 255.2
    octyl acetate 123.08
    limonene 60.12
    1,2-dimethoxyethane 397.29
    ethyl orthosilicate 114.46
    tributyl phosphate 102.27
    diacetone alcohol 328.86
    N,N-dimethylaniline 167.9
    acrylonitrile 312.84
    aniline 214.12
    1,3-propanediol 181.08
    bromobenzene 282.18
    dibromomethane 649.86
    1,1,2,2-tetrachloroethane 1133.17
    2-methyl-cyclohexyl acetate 191.53
    tetrabutyl urea 132.27
    diisobutyl methanol 36.23
    2-phenylethanol 176.46
    styrene 86.85
    dioctyl adipate 151.55
    dimethyl sulfate 781.89
    ethyl butyrate 225.48
    methyl lactate 367.8
    butyl lactate 228.27
    diethyl carbonate 157.61
    propanediol butyl ether 212.3
    triethyl orthoformate 164.68
    p-tert-butyltoluene 42.71
    methyl 4-tert-butylbenzoate 285.62
    morpholine 518.74
    tert-butylamine 66.88
    n-dodecanol 28.39
    dimethoxymethane 717.97
    ethylene carbonate 431.56
    cyrene 286.99
    2-ethoxyethyl acetate 400.37
    2-ethylhexyl acetate 215.91
    1,2,4-trichlorobenzene 407.28
    4-methylpyridine 518.12
    dibutyl ether 80.97
    2,6-dimethyl-4-heptanol 36.23
    DEF 573.44
    dimethyl isosorbide 464.15
    tetrachloroethylene 601.0
    eugenol 242.78
    triacetin 373.79
    span 80 194.8
    1,4-butanediol 79.33
    1,1-dichloroethane 628.32
    2-methyl-1-pentanol 114.83
    methyl formate 509.11
    2-methyl-1-butanol 160.78
    n-decane 5.99
    butyronitrile 219.52
    3,7-dimethyl-1-octanol 65.39
    1-chlorooctane 51.23
    1-chlorotetradecane 13.9
    n-nonane 5.55
    undecane 3.71
    tert-butylcyclohexane 8.91
    cyclooctane 3.92
    cyclopentanol 192.47
    tetrahydropyran 316.29
    tert-amyl methyl ether 199.73
    2,5,8-trioxanonane 316.91
    1-hexene 71.41
    2-isopropoxyethanol 219.2
    2,2,2-trifluoroethanol 364.67
    methyl butyrate 356.35

    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