Cyclohexaneacetic acid, 3,3,5-trimethyl-

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  • Identifiers

    CAS number
    3213-73-8

    Molecular formula
    C11H20O2

    SMILES
    CC1CC(CC(C1)(C)C)CC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Animal 37.37%
    Fatty 35.95%
    Sour 30.88%
    Cheesy 28.66%
    Musk 27.34%
    Dry 26.29%
    Odorless 24.65%
    Mint 24.16%
    Spicy 22.56%
    Tobacco 22.46%

     

    Flavor
    Woody 47.19%
    Sweet 40.2%
    Fruity 39.68%
    Green 33.79%
    Musty 27.8%
    Tropical 27.17%
    Dry 24.96%
    Herbal 24.65%
    Minty 23.05%
    Floral 22.71%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.22 (weak base)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    276°C

    Flash point

    • 130.78 ˚C est.

  • Synonyms

    • 3,3,5-Trimethylcyclohexaneacetic acid
    • Cyclohexaneacetic acid, 3,3,5-trimethyl-
    • 3,3,5-Trimethylcyclohexylacetic acid
    • EINECS 221-727-1
    • DTXSID70863124
    • RefChem:129549
    • DTXCID60811790
    • 221-727-1
    • 3213-73-8
    • 2-(3,3,5-trimethylcyclohexyl)acetic acid
    • NN5AQ2R85L
    • SCHEMBL585400
    • trimethyl cyclohexane acetic acid
    • DAA21373
    • 3,3,5-trimethyl-cyclohexylacetic acid
    • AKOS009218973
    • (3,3,5-trimethylcyclohexyl)acetic acid
    • 2-(3,3,5-trimethylcyclohexyl)aceticacid
    • DB-286317
    • NS00013262
    • EN300-66690
    • G57874
    • Z352782898
    • 3213-73-8

  • Applications

    Chemical name: Cyclohexaneacetic acid, 3,3,5-trimethyl-; CAS number: 3213-73-8 is a bulky alicyclic carboxylic acid with a cyclohexyl ring and methyl substituents that is commonly used as an intermediate in fragrance chemistry, serving as a building block for ester and other scent compounds and contributing to the rigidity of cyclic fragrance structures. It may be employed in cosmetics and personal care formulations as an odorant precursor or fragrance intermediate. In polymers and coatings, it can function as a precursor or modifier for specialty polymers and resins with bulky aliphatic side chains to influence material properties. It is also evaluated for use in coatings, inks, and cleaning products where fragrance components or complex intermediates are desired. In industrial manufacturing, it is handled as a specialty chemical intermediate for the synthesis of other organic materials. These applications are subject to formulation limits and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 531.51
    methanol 765.66
    isopropanol 308.86
    water 2.89
    ethyl acetate 331.16
    n-propanol 356.26
    acetone 417.59
    n-butanol 314.38
    acetonitrile 235.25
    DMF 588.4
    toluene 72.76
    isobutanol 213.94
    1,4-dioxane 651.49
    methyl acetate 230.98
    THF 1603.72
    2-butanone 235.97
    n-pentanol 153.71
    sec-butanol 185.69
    n-hexane 13.6
    ethylene glycol 117.63
    NMP 665.35
    cyclohexane 19.41
    DMSO 532.24
    n-butyl acetate 353.25
    n-octanol 146.45
    chloroform 259.48
    n-propyl acetate 164.33
    acetic acid 409.06
    dichloromethane 295.87
    cyclohexanone 502.0
    propylene glycol 194.37
    isopropyl acetate 239.64
    DMAc 305.85
    2-ethoxyethanol 235.23
    isopentanol 235.23
    n-heptane 20.58
    ethyl formate 250.25
    1,2-dichloroethane 181.99
    n-hexanol 404.8
    2-methoxyethanol 681.23
    isobutyl acetate 128.14
    tetrachloromethane 37.41
    n-pentyl acetate 171.28
    transcutol 977.66
    n-heptanol 150.82
    ethylbenzene 40.32
    MIBK 212.28
    2-propoxyethanol 684.82
    tert-butanol 346.8
    MTBE 185.37
    2-butoxyethanol 276.77
    propionic acid 250.61
    o-xylene 51.93
    formic acid 215.43
    diethyl ether 205.54
    m-xylene 83.53
    p-xylene 50.19
    chlorobenzene 112.62
    dimethyl carbonate 130.69
    n-octane 7.05
    formamide 226.76
    cyclopentanone 743.13
    2-pentanone 292.86
    anisole 137.12
    cyclopentyl methyl ether 435.01
    gamma-butyrolactone 952.86
    1-methoxy-2-propanol 560.37
    pyridine 232.83
    3-pentanone 146.93
    furfural 570.66
    n-dodecane 6.32
    diethylene glycol 433.48
    diisopropyl ether 73.36
    tert-amyl alcohol 202.24
    acetylacetone 380.11
    n-hexadecane 7.13
    acetophenone 135.93
    methyl propionate 260.23
    isopentyl acetate 312.49
    trichloroethylene 364.86
    n-nonanol 124.08
    cyclohexanol 228.28
    benzyl alcohol 118.33
    2-ethylhexanol 179.57
    isooctanol 107.68
    dipropyl ether 178.25
    1,2-dichlorobenzene 113.64
    ethyl lactate 113.79
    propylene carbonate 481.99
    n-methylformamide 384.18
    2-pentanol 171.19
    n-pentane 13.83
    1-propoxy-2-propanol 460.03
    1-methoxy-2-propyl acetate 442.73
    2-(2-methoxypropoxy) propanol 264.7
    mesitylene 58.72
    ε-caprolactone 484.09
    p-cymene 59.87
    epichlorohydrin 785.35
    1,1,1-trichloroethane 143.9
    2-aminoethanol 259.3
    morpholine-4-carbaldehyde 672.67
    sulfolane 879.34
    2,2,4-trimethylpentane 11.04
    2-methyltetrahydrofuran 670.61
    n-hexyl acetate 276.04
    isooctane 13.43
    2-(2-butoxyethoxy)ethanol 397.66
    sec-butyl acetate 123.13
    tert-butyl acetate 298.33
    decalin 13.11
    glycerin 261.35
    diglyme 538.12
    acrylic acid 216.38
    isopropyl myristate 97.23
    n-butyric acid 415.45
    acetyl acetate 217.84
    di(2-ethylhexyl) phthalate 117.47
    ethyl propionate 151.04
    nitromethane 554.36
    1,2-diethoxyethane 254.35
    benzonitrile 160.76
    trioctyl phosphate 100.06
    1-bromopropane 101.01
    gamma-valerolactone 1027.34
    n-decanol 93.97
    triethyl phosphate 90.11
    4-methyl-2-pentanol 121.68
    propionitrile 176.27
    vinylene carbonate 357.93
    1,1,2-trichlorotrifluoroethane 376.21
    DMS 186.04
    cumene 37.87
    2-octanol 88.53
    2-hexanone 144.37
    octyl acetate 140.13
    limonene 94.36
    1,2-dimethoxyethane 373.17
    ethyl orthosilicate 88.19
    tributyl phosphate 113.23
    diacetone alcohol 362.55
    N,N-dimethylaniline 92.61
    acrylonitrile 207.04
    aniline 128.42
    1,3-propanediol 357.44
    bromobenzene 98.18
    dibromomethane 161.44
    1,1,2,2-tetrachloroethane 245.54
    2-methyl-cyclohexyl acetate 185.14
    tetrabutyl urea 132.54
    diisobutyl methanol 102.38
    2-phenylethanol 211.07
    styrene 41.09
    dioctyl adipate 147.77
    dimethyl sulfate 188.19
    ethyl butyrate 191.25
    methyl lactate 185.14
    butyl lactate 179.14
    diethyl carbonate 117.77
    propanediol butyl ether 297.88
    triethyl orthoformate 142.96
    p-tert-butyltoluene 65.3
    methyl 4-tert-butylbenzoate 198.3
    morpholine 777.83
    tert-butylamine 179.13
    n-dodecanol 67.03
    dimethoxymethane 529.97
    ethylene carbonate 307.34
    cyrene 233.41
    2-ethoxyethyl acetate 244.9
    2-ethylhexyl acetate 227.74
    1,2,4-trichlorobenzene 144.86
    4-methylpyridine 256.88
    dibutyl ether 113.47
    2,6-dimethyl-4-heptanol 102.38
    DEF 277.78
    dimethyl isosorbide 528.76
    tetrachloroethylene 150.9
    eugenol 188.68
    triacetin 211.1
    span 80 268.31
    1,4-butanediol 99.56
    1,1-dichloroethane 156.6
    2-methyl-1-pentanol 120.2
    methyl formate 324.12
    2-methyl-1-butanol 186.68
    n-decane 10.58
    butyronitrile 237.17
    3,7-dimethyl-1-octanol 137.68
    1-chlorooctane 57.97
    1-chlorotetradecane 21.51
    n-nonane 9.83
    undecane 7.99
    tert-butylcyclohexane 15.18
    cyclooctane 8.94
    cyclopentanol 319.6
    tetrahydropyran 509.95
    tert-amyl methyl ether 137.45
    2,5,8-trioxanonane 380.82
    1-hexene 52.73
    2-isopropoxyethanol 161.75
    2,2,2-trifluoroethanol 138.83
    methyl butyrate 198.67

    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