3,5,5-Trimethylhexyl phenylacetate

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  • Identifiers

    CAS number
    93805-70-0

    Molecular formula
    C17H26O2

    SMILES
    CC(CCOC(=O)CC1=CC=CC=C1)CC(C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 81.91%
    Rose 67.66%
    Honey 54.86%
    Sweet 51.24%
    Green 49.76%
    Balsamic 47.71%
    Woody 41.25%
    Waxy 40.45%
    Herbal 37.34%
    Fruity 36.96%

     

    Flavor
    Green 65.75%
    Floral 64.08%
    Sweet 54.48%
    Rose 47.18%
    Bitter 43.33%
    Waxy 41.5%
    Fruity 38.49%
    Honey 37.48%
    Tropical 34.6%
    Oily 31.29%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    7.15 (neutral)

    Molecular weight
    262.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    316°C

    Flash point

    • 140.91 ˚C est.

  • Synonyms

    • 3,5,5-Trimethylhexyl phenylacetate
    • 93805-70-0
    • EINECS 298-553-8
    • DTXSID70917777
    • VKRXQLKRLJQTEI-UHFFFAOYSA-N
    • NS00064543
    • 93805-70-0

  • Applications

    3,5,5-Trimethylhexyl phenylacetate (CAS 93805-70-0) is primarily used as a fragrance ingredient and a fixative in perfumery to extend the scent. It is also used in cosmetics and personal care products as a fragrance ingredient. In household products, it serves as a fragrance component to impart a pleasant aroma and help prolong scent. In coatings and inks, it may be used as a fragrance additive to supplement or stabilize the odor profile; in industrial manufacturing, it may be considered a fragrance component in formulations, subject to applicable regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 925.31
    methanol 857.7
    isopropanol 561.89
    water 0.31
    ethyl acetate 1104.12
    n-propanol 628.54
    acetone 1147.45
    n-butanol 609.19
    acetonitrile 617.51
    DMF 1132.43
    toluene 405.86
    isobutanol 496.36
    1,4-dioxane 1026.06
    methyl acetate 762.08
    THF 1997.22
    2-butanone 822.03
    n-pentanol 405.44
    sec-butanol 438.5
    n-hexane 94.29
    ethylene glycol 92.02
    NMP 1005.45
    cyclohexane 107.03
    DMSO 851.15
    n-butyl acetate 952.17
    n-octanol 268.48
    chloroform 2115.56
    n-propyl acetate 620.05
    acetic acid 679.93
    dichloromethane 1997.8
    cyclohexanone 1168.13
    propylene glycol 210.59
    isopropyl acetate 797.72
    DMAc 1043.32
    2-ethoxyethanol 545.29
    isopentanol 546.78
    n-heptane 70.96
    ethyl formate 482.12
    1,2-dichloroethane 1420.32
    n-hexanol 666.65
    2-methoxyethanol 872.65
    isobutyl acetate 514.86
    tetrachloromethane 195.7
    n-pentyl acetate 447.24
    transcutol 2857.02
    n-heptanol 255.07
    ethylbenzene 234.3
    MIBK 652.42
    2-propoxyethanol 1100.78
    tert-butanol 688.68
    MTBE 831.16
    2-butoxyethanol 493.29
    propionic acid 483.51
    o-xylene 268.77
    formic acid 171.07
    diethyl ether 807.69
    m-xylene 375.02
    p-xylene 301.66
    chlorobenzene 650.94
    dimethyl carbonate 353.54
    n-octane 31.62
    formamide 229.03
    cyclopentanone 1335.12
    2-pentanone 876.4
    anisole 519.74
    cyclopentyl methyl ether 989.83
    gamma-butyrolactone 1469.14
    1-methoxy-2-propanol 859.43
    pyridine 724.91
    3-pentanone 602.79
    furfural 959.14
    n-dodecane 26.08
    diethylene glycol 580.92
    diisopropyl ether 320.3
    tert-amyl alcohol 509.04
    acetylacetone 1025.12
    n-hexadecane 30.13
    acetophenone 472.17
    methyl propionate 784.66
    isopentyl acetate 883.11
    trichloroethylene 2261.95
    n-nonanol 238.27
    cyclohexanol 525.36
    benzyl alcohol 343.41
    2-ethylhexanol 405.54
    isooctanol 225.67
    dipropyl ether 541.01
    1,2-dichlorobenzene 627.08
    ethyl lactate 287.89
    propylene carbonate 878.79
    n-methylformamide 489.12
    2-pentanol 426.74
    n-pentane 72.76
    1-propoxy-2-propanol 788.79
    1-methoxy-2-propyl acetate 1043.32
    2-(2-methoxypropoxy) propanol 563.99
    mesitylene 239.85
    ε-caprolactone 1057.12
    p-cymene 190.38
    epichlorohydrin 1857.93
    1,1,1-trichloroethane 1140.54
    2-aminoethanol 272.93
    morpholine-4-carbaldehyde 1064.36
    sulfolane 1416.41
    2,2,4-trimethylpentane 56.05
    2-methyltetrahydrofuran 1269.19
    n-hexyl acetate 706.95
    isooctane 55.6
    2-(2-butoxyethoxy)ethanol 802.81
    sec-butyl acetate 510.46
    tert-butyl acetate 924.35
    decalin 81.67
    glycerin 243.11
    diglyme 1316.4
    acrylic acid 349.81
    isopropyl myristate 271.6
    n-butyric acid 880.37
    acetyl acetate 685.63
    di(2-ethylhexyl) phthalate 234.8
    ethyl propionate 557.35
    nitromethane 1074.63
    1,2-diethoxyethane 877.95
    benzonitrile 467.59
    trioctyl phosphate 175.98
    1-bromopropane 760.7
    gamma-valerolactone 1520.99
    n-decanol 180.8
    triethyl phosphate 247.74
    4-methyl-2-pentanol 324.54
    propionitrile 480.15
    vinylene carbonate 687.07
    1,1,2-trichlorotrifluoroethane 930.06
    DMS 584.73
    cumene 189.14
    2-octanol 171.46
    2-hexanone 543.3
    octyl acetate 338.55
    limonene 310.08
    1,2-dimethoxyethane 928.18
    ethyl orthosilicate 249.83
    tributyl phosphate 245.23
    diacetone alcohol 787.65
    N,N-dimethylaniline 360.94
    acrylonitrile 490.05
    aniline 407.64
    1,3-propanediol 396.27
    bromobenzene 688.66
    dibromomethane 1272.77
    1,1,2,2-tetrachloroethane 1874.65
    2-methyl-cyclohexyl acetate 519.77
    tetrabutyl urea 280.86
    diisobutyl methanol 227.68
    2-phenylethanol 467.63
    styrene 268.65
    dioctyl adipate 386.91
    dimethyl sulfate 495.81
    ethyl butyrate 607.37
    methyl lactate 382.16
    butyl lactate 381.62
    diethyl carbonate 368.75
    propanediol butyl ether 472.11
    triethyl orthoformate 399.79
    p-tert-butyltoluene 194.78
    methyl 4-tert-butylbenzoate 463.87
    morpholine 1236.96
    tert-butylamine 427.9
    n-dodecanol 139.64
    dimethoxymethane 968.35
    ethylene carbonate 633.66
    cyrene 428.41
    2-ethoxyethyl acetate 656.45
    2-ethylhexyl acetate 658.77
    1,2,4-trichlorobenzene 700.24
    4-methylpyridine 807.29
    dibutyl ether 453.2
    2,6-dimethyl-4-heptanol 227.68
    DEF 781.68
    dimethyl isosorbide 982.73
    tetrachloroethylene 950.19
    eugenol 414.32
    triacetin 620.93
    span 80 460.22
    1,4-butanediol 166.55
    1,1-dichloroethane 1360.41
    2-methyl-1-pentanol 393.27
    methyl formate 420.07
    2-methyl-1-butanol 477.36
    n-decane 46.7
    butyronitrile 617.1
    3,7-dimethyl-1-octanol 321.12
    1-chlorooctane 244.41
    1-chlorotetradecane 94.71
    n-nonane 46.39
    undecane 33.88
    tert-butylcyclohexane 83.57
    cyclooctane 43.51
    cyclopentanol 505.08
    tetrahydropyran 1209.92
    tert-amyl methyl ether 569.02
    2,5,8-trioxanonane 854.03
    1-hexene 333.6
    2-isopropoxyethanol 476.84
    2,2,2-trifluoroethanol 219.85
    methyl butyrate 653.09

    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