Benzeneacetic acid, 3,3,5-trimethylcyclohexyl ester

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  • Identifiers

    CAS number
    67859-97-6

    Molecular formula
    C17H24O2

    SMILES
    CC1CC(CC(C1)(C)C)OC(=O)CC2=CC=CC=C2

    Safety labels

  • Odor profile

    Fragrance
    Floral 54.52%
    Sweet 51.74%
    Honey 48.87%
    Fruity 47.05%
    Rose 44.52%
    Balsamic 43.99%
    Herbal 40.89%
    Animal 35.59%
    Spicy 30.4%
    Woody 29.93%

     

    Flavor
    Sweet 83.3%
    Floral 53.71%
    Fruity 41.84%
    Rose 40.85%
    Balsam 40.59%
    Woody 39.83%
    Herbal 39.17%
    Honey 38.28%
    Raspberry 30.97%
    Bitter 28.4%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.16 (neutral)

    Molecular weight
    260.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    328°C

    Flash point

    • 138.55 ˚C est.

  • Synonyms

    • 67859-97-6
    • Benzeneacetic acid, 3,3,5-trimethylcyclohexyl ester
    • EINECS 267-431-6
    • DTXSID20886969
    • RefChem:562848
    • DTXCID401026285
    • 3,3,5-Trimethylcyclohexyl phenylacetate
    • (3,3,5-trimethylcyclohexyl) 2-phenylacetate
    • 3,3,5-TRIMETHYLCYCLOHEXYL 2-PHENYLACETATE
    • JJRRLZZVCHJDHV-UHFFFAOYSA-N
    • NS00054829
    • 67859-97-6

  • Applications

    Benzeneacetic acid, 3,3,5-trimethylcyclohexyl ester (CAS 67859-97-6) is primarily used as an intermediate in the synthesis of fragrance materials and odorants, providing a versatile ester scaffold for subsequent fragrance chemistry. The bulky 3,3,5-trimethylcyclohexyl group can contribute to aroma retention and may function as a fixative in perfumery. It may also appear in cosmetics and personal care formulations as a fragrance component or processing aid, and in household products as a fragrance additive to stabilize odor profiles. In polymers and plastics, it can act as a plasticizer or processing aid for specialty resins, helping to modify flexibility and processing characteristics. In coatings and inks, it may serve as a processing additive or solvent modifier to influence film formation and gloss. Finally, it is used as a chemical building block in industrial manufacturing for the synthesis of related aromatic esters, with use governed by formulation needs and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1015.78
    methanol 1081.51
    isopropanol 554.28
    water 0.49
    ethyl acetate 858.77
    n-propanol 671.0
    acetone 912.38
    n-butanol 594.96
    acetonitrile 587.67
    DMF 934.92
    toluene 382.35
    isobutanol 435.31
    1,4-dioxane 1329.2
    methyl acetate 584.7
    THF 1978.88
    2-butanone 629.35
    n-pentanol 346.56
    sec-butanol 381.94
    n-hexane 47.02
    ethylene glycol 89.51
    NMP 752.9
    cyclohexane 102.83
    DMSO 715.64
    n-butyl acetate 683.11
    n-octanol 183.69
    chloroform 1914.68
    n-propyl acetate 412.28
    acetic acid 615.03
    dichloromethane 1709.77
    cyclohexanone 1043.72
    propylene glycol 204.26
    isopropyl acetate 527.0
    DMAc 712.77
    2-ethoxyethanol 454.85
    isopentanol 454.13
    n-heptane 42.92
    ethyl formate 443.83
    1,2-dichloroethane 1169.34
    n-hexanol 563.56
    2-methoxyethanol 919.22
    isobutyl acetate 325.62
    tetrachloromethane 122.26
    n-pentyl acetate 309.43
    transcutol 2538.92
    n-heptanol 176.72
    ethylbenzene 168.34
    MIBK 430.44
    2-propoxyethanol 935.33
    tert-butanol 498.74
    MTBE 510.6
    2-butoxyethanol 377.62
    propionic acid 426.36
    o-xylene 198.88
    formic acid 190.54
    diethyl ether 716.37
    m-xylene 270.78
    p-xylene 216.55
    chlorobenzene 613.54
    dimethyl carbonate 263.2
    n-octane 15.8
    formamide 265.2
    cyclopentanone 1050.91
    2-pentanone 651.6
    anisole 392.49
    cyclopentyl methyl ether 752.78
    gamma-butyrolactone 1210.57
    1-methoxy-2-propanol 752.97
    pyridine 785.32
    3-pentanone 411.31
    furfural 867.57
    n-dodecane 15.43
    diethylene glycol 551.96
    diisopropyl ether 201.85
    tert-amyl alcohol 337.37
    acetylacetone 689.1
    n-hexadecane 18.3
    acetophenone 338.49
    methyl propionate 576.86
    isopentyl acetate 602.09
    trichloroethylene 1823.12
    n-nonanol 165.89
    cyclohexanol 477.78
    benzyl alcohol 290.29
    2-ethylhexanol 293.79
    isooctanol 147.11
    dipropyl ether 389.38
    1,2-dichlorobenzene 525.1
    ethyl lactate 196.3
    propylene carbonate 719.23
    n-methylformamide 461.75
    2-pentanol 336.62
    n-pentane 46.72
    1-propoxy-2-propanol 625.89
    1-methoxy-2-propyl acetate 702.9
    2-(2-methoxypropoxy) propanol 420.89
    mesitylene 167.01
    ε-caprolactone 872.93
    p-cymene 134.71
    epichlorohydrin 1569.16
    1,1,1-trichloroethane 741.51
    2-aminoethanol 286.16
    morpholine-4-carbaldehyde 964.12
    sulfolane 987.82
    2,2,4-trimethylpentane 29.0
    2-methyltetrahydrofuran 1092.25
    n-hexyl acetate 479.61
    isooctane 29.08
    2-(2-butoxyethoxy)ethanol 657.87
    sec-butyl acetate 320.6
    tert-butyl acetate 533.07
    decalin 48.77
    glycerin 224.57
    diglyme 1081.82
    acrylic acid 313.19
    isopropyl myristate 188.59
    n-butyric acid 722.06
    acetyl acetate 524.72
    di(2-ethylhexyl) phthalate 185.67
    ethyl propionate 361.63
    nitromethane 912.9
    1,2-diethoxyethane 712.38
    benzonitrile 438.91
    trioctyl phosphate 124.57
    1-bromopropane 568.12
    gamma-valerolactone 1408.18
    n-decanol 122.96
    triethyl phosphate 171.92
    4-methyl-2-pentanol 219.55
    propionitrile 428.51
    vinylene carbonate 613.05
    1,1,2-trichlorotrifluoroethane 730.92
    DMS 398.49
    cumene 127.47
    2-octanol 110.18
    2-hexanone 381.71
    octyl acetate 234.07
    limonene 207.87
    1,2-dimethoxyethane 811.25
    ethyl orthosilicate 172.2
    tributyl phosphate 173.48
    diacetone alcohol 511.35
    N,N-dimethylaniline 244.48
    acrylonitrile 457.3
    aniline 411.59
    1,3-propanediol 467.09
    bromobenzene 614.75
    dibromomethane 1065.83
    1,1,2,2-tetrachloroethane 1494.29
    2-methyl-cyclohexyl acetate 342.37
    tetrabutyl urea 212.31
    diisobutyl methanol 153.98
    2-phenylethanol 403.24
    styrene 201.31
    dioctyl adipate 281.53
    dimethyl sulfate 300.22
    ethyl butyrate 416.64
    methyl lactate 264.48
    butyl lactate 257.63
    diethyl carbonate 270.75
    propanediol butyl ether 360.93
    triethyl orthoformate 284.74
    p-tert-butyltoluene 131.87
    methyl 4-tert-butylbenzoate 333.19
    morpholine 1567.86
    tert-butylamine 302.55
    n-dodecanol 95.78
    dimethoxymethane 863.18
    ethylene carbonate 570.61
    cyrene 313.66
    2-ethoxyethyl acetate 503.45
    2-ethylhexyl acetate 462.15
    1,2,4-trichlorobenzene 583.25
    4-methylpyridine 796.02
    dibutyl ether 302.5
    2,6-dimethyl-4-heptanol 153.98
    DEF 572.73
    dimethyl isosorbide 741.62
    tetrachloroethylene 731.65
    eugenol 303.73
    triacetin 419.97
    span 80 368.44
    1,4-butanediol 146.26
    1,1-dichloroethane 983.23
    2-methyl-1-pentanol 292.74
    methyl formate 386.44
    2-methyl-1-butanol 375.98
    n-decane 26.1
    butyronitrile 574.53
    3,7-dimethyl-1-octanol 216.95
    1-chlorooctane 153.04
    1-chlorotetradecane 61.6
    n-nonane 24.7
    undecane 19.41
    tert-butylcyclohexane 45.45
    cyclooctane 31.25
    cyclopentanol 444.04
    tetrahydropyran 1359.83
    tert-amyl methyl ether 319.48
    2,5,8-trioxanonane 712.22
    1-hexene 201.2
    2-isopropoxyethanol 337.74
    2,2,2-trifluoroethanol 164.97
    methyl butyrate 464.19

    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