(3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-one

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  • Identifiers

    CAS number
    16196-32-0

    Molecular formula
    C15H20O

    SMILES
    CC1=CC=C(C=C1)[C@@]2(CCC(=O)C2(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 57.34%
    Herbal 49.99%
    Fruity 39.42%
    Camphoreous 39.21%
    Tobacco 35.48%
    Dry 34.33%
    Spicy 34.23%
    Floral 34.22%
    Musk 32.4%
    Amber 31.71%

     

    Flavor
    Woody 55.39%
    Camphor 48.59%
    Herbal 45.01%
    Phenolic 35.16%
    Medicinal 31.53%
    Spicy 27.77%
    Pine 25.32%
    Minty 25.06%
    Bitter 24.69%
    Musty 24.3%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.21 (neutral)

    Molecular weight
    216.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    317°C

    Flash point

    • 127.17 ˚C est.

  • Synonyms

    • SCHEMBL30105658
    • (3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-one
    • [S,(+)]-2,2,3-Trimethyl-3alpha-(4-methylphenyl)cyclopentanone
    • 16196-32-0
    • 16196-32-0

  • Applications

    The compound (3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-one (CAS 16196-32-0) is commonly used as a fragrance ingredient and odorant in perfumery, often serving as a chiral building block or intermediate in aroma chemistry; it is also evaluated for use in cosmetics/personal care products and household formulations as a fragrance component, and may be employed in industrial manufacturing as an intermediate for aroma profile synthesis, as well as in coatings and inks or cleaning products to impart a woody note, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 595.33
    methanol 742.96
    isopropanol 543.09
    water 14.54
    ethyl acetate 1146.13
    n-propanol 516.51
    acetone 1078.25
    n-butanol 488.21
    acetonitrile 882.66
    DMF 1972.63
    toluene 820.39
    isobutanol 385.97
    1,4-dioxane 2361.87
    methyl acetate 1099.72
    THF 1440.31
    2-butanone 877.18
    n-pentanol 243.67
    sec-butanol 345.08
    n-hexane 65.76
    ethylene glycol 135.21
    NMP 571.24
    cyclohexane 146.67
    DMSO 468.54
    n-butyl acetate 567.28
    n-octanol 135.93
    chloroform 2927.14
    n-propyl acetate 562.72
    acetic acid 519.78
    dichloromethane 2142.44
    cyclohexanone 1056.96
    propylene glycol 149.42
    isopropyl acetate 860.74
    DMAc 1274.83
    2-ethoxyethanol 554.48
    isopentanol 462.34
    n-heptane 39.24
    ethyl formate 619.88
    1,2-dichloroethane 1324.07
    n-hexanol 342.81
    2-methoxyethanol 992.14
    isobutyl acetate 428.22
    tetrachloromethane 600.14
    n-pentyl acetate 322.55
    transcutol 1471.67
    n-heptanol 186.22
    ethylbenzene 541.2
    MIBK 576.74
    2-propoxyethanol 723.28
    tert-butanol 792.77
    MTBE 968.49
    2-butoxyethanol 419.14
    propionic acid 416.48
    o-xylene 530.4
    formic acid 300.99
    diethyl ether 916.57
    m-xylene 558.4
    p-xylene 844.13
    chlorobenzene 928.32
    dimethyl carbonate 597.03
    n-octane 20.8
    formamide 773.77
    cyclopentanone 1017.15
    2-pentanone 710.31
    anisole 1135.45
    cyclopentyl methyl ether 601.61
    gamma-butyrolactone 1026.87
    1-methoxy-2-propanol 747.79
    pyridine 1355.92
    3-pentanone 692.18
    furfural 1226.4
    n-dodecane 15.19
    diethylene glycol 493.21
    diisopropyl ether 332.91
    tert-amyl alcohol 494.24
    acetylacetone 1196.28
    n-hexadecane 18.64
    acetophenone 823.41
    methyl propionate 816.04
    isopentyl acetate 586.79
    trichloroethylene 2499.02
    n-nonanol 137.4
    cyclohexanol 357.81
    benzyl alcohol 550.73
    2-ethylhexanol 201.66
    isooctanol 170.34
    dipropyl ether 335.82
    1,2-dichlorobenzene 879.92
    ethyl lactate 207.43
    propylene carbonate 730.6
    n-methylformamide 888.86
    2-pentanol 305.29
    n-pentane 67.19
    1-propoxy-2-propanol 441.36
    1-methoxy-2-propyl acetate 706.16
    2-(2-methoxypropoxy) propanol 381.79
    mesitylene 371.71
    ε-caprolactone 827.95
    p-cymene 190.23
    epichlorohydrin 1372.43
    1,1,1-trichloroethane 1697.38
    2-aminoethanol 338.98
    morpholine-4-carbaldehyde 1317.59
    sulfolane 678.97
    2,2,4-trimethylpentane 43.69
    2-methyltetrahydrofuran 832.13
    n-hexyl acetate 380.91
    isooctane 43.05
    2-(2-butoxyethoxy)ethanol 476.25
    sec-butyl acetate 486.52
    tert-butyl acetate 847.73
    decalin 85.9
    glycerin 215.24
    diglyme 1190.57
    acrylic acid 391.8
    isopropyl myristate 183.1
    n-butyric acid 607.24
    acetyl acetate 915.15
    di(2-ethylhexyl) phthalate 170.04
    ethyl propionate 613.32
    nitromethane 1330.96
    1,2-diethoxyethane 715.39
    benzonitrile 658.87
    trioctyl phosphate 100.09
    1-bromopropane 583.5
    gamma-valerolactone 1625.19
    n-decanol 98.44
    triethyl phosphate 228.07
    4-methyl-2-pentanol 255.05
    propionitrile 706.74
    vinylene carbonate 892.42
    1,1,2-trichlorotrifluoroethane 835.61
    DMS 583.32
    cumene 332.5
    2-octanol 116.65
    2-hexanone 491.4
    octyl acetate 195.25
    limonene 199.82
    1,2-dimethoxyethane 1486.18
    ethyl orthosilicate 234.15
    tributyl phosphate 133.01
    diacetone alcohol 593.68
    N,N-dimethylaniline 657.79
    acrylonitrile 943.15
    aniline 803.06
    1,3-propanediol 479.84
    bromobenzene 968.53
    dibromomethane 1191.5
    1,1,2,2-tetrachloroethane 1818.14
    2-methyl-cyclohexyl acetate 365.07
    tetrabutyl urea 162.68
    diisobutyl methanol 150.49
    2-phenylethanol 582.82
    styrene 638.55
    dioctyl adipate 243.71
    dimethyl sulfate 627.1
    ethyl butyrate 468.17
    methyl lactate 321.12
    butyl lactate 224.38
    diethyl carbonate 361.53
    propanediol butyl ether 251.51
    triethyl orthoformate 329.79
    p-tert-butyltoluene 211.94
    methyl 4-tert-butylbenzoate 501.83
    morpholine 1744.49
    tert-butylamine 535.18
    n-dodecanol 75.46
    dimethoxymethane 1357.02
    ethylene carbonate 749.26
    cyrene 349.47
    2-ethoxyethyl acetate 557.27
    2-ethylhexyl acetate 432.08
    1,2,4-trichlorobenzene 900.92
    4-methylpyridine 1376.62
    dibutyl ether 227.54
    2,6-dimethyl-4-heptanol 150.49
    DEF 801.93
    dimethyl isosorbide 725.22
    tetrachloroethylene 1398.72
    eugenol 474.76
    triacetin 443.51
    span 80 267.63
    1,4-butanediol 161.14
    1,1-dichloroethane 1418.64
    2-methyl-1-pentanol 255.53
    methyl formate 678.29
    2-methyl-1-butanol 344.4
    n-decane 27.86
    butyronitrile 589.49
    3,7-dimethyl-1-octanol 164.01
    1-chlorooctane 123.0
    1-chlorotetradecane 52.42
    n-nonane 24.36
    undecane 19.72
    tert-butylcyclohexane 84.6
    cyclooctane 49.81
    cyclopentanol 319.67
    tetrahydropyran 1188.16
    tert-amyl methyl ether 532.56
    2,5,8-trioxanonane 701.7
    1-hexene 218.98
    2-isopropoxyethanol 415.52
    2,2,2-trifluoroethanol 362.84
    methyl butyrate 678.14

    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