2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one

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  • Identifiers

    CAS number
    109682-87-3

    Molecular formula
    C8H12O2

    SMILES
    CC1C(C(=O)C(=C1C)O)C

  • Odor profile

    Fragrance
    Caramellic 80.43%
    Sweet 73.77%
    Burnt 63.26%
    Coffee 39.89%
    Phenolic 39.11%
    Spicy 37.8%
    Roasted 31.35%
    Woody 28.15%
    Nutty 25.51%
    Malty 24.28%

     

    Flavor
    Sweet 57.85%
    Caramel 47.52%
    Maple 45.59%
    Sugar 33.67%
    Minty 30.8%
    Tobacco 29.34%
    Smoky 28.96%
    Phenolic 27.92%
    Spice 27.51%
    Candy 25.54%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.45 (weak base)

    Molecular weight
    140.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    252°C

    Flash point

    • 98.17 ˚C est.

  • Synonyms

    • 2-hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one
    • 109682-87-3
    • 2-hydroxy-3,4,5-trimethylcyclopent-2-en-1-one
    • 2-Cyclopenten-1-one, 2-hydroxy-3,4,5-trimethyl-
    • SCHEMBL4196723
    • DTXSID80336051
    • CHEBI:195720
    • 3,4,5-Trimethyl-2-hydroxycyclopent-2-en-1-one

  • Applications

    2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one is commonly used as an aroma-related intermediate and odorant; in perfumery and cosmetics it may function as a fragrance ingredient or scent component; it is also employed as an intermediate in the synthesis of more complex aroma compounds; in household products it serves as a fragrance additive for air fresheners and cleaners; in industrial manufacturing it acts as a building block for fragrance portfolios and other specialty chemicals; in coatings/inks and polymers/plastics it may be evaluated as an additive or precursor in fragrance-containing formulations; its use is typically subject to formulation limits and local regulations (CAS 109682-87-3).

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 323.26
    methanol 625.24
    isopropanol 203.01
    water 69.46
    ethyl acetate 125.71
    n-propanol 240.34
    acetone 149.28
    n-butanol 194.55
    acetonitrile 178.52
    DMF 175.08
    toluene 32.05
    isobutanol 156.72
    1,4-dioxane 580.98
    methyl acetate 144.19
    THF 433.13
    2-butanone 120.14
    n-pentanol 134.56
    sec-butanol 140.71
    n-hexane 12.71
    ethylene glycol 156.78
    NMP 153.75
    cyclohexane 14.35
    DMSO 268.5
    n-butyl acetate 104.58
    n-octanol 80.88
    chloroform 349.9
    n-propyl acetate 81.65
    acetic acid 337.79
    dichloromethane 317.06
    cyclohexanone 175.05
    propylene glycol 92.53
    isopropyl acetate 86.15
    DMAc 105.12
    2-ethoxyethanol 290.21
    isopentanol 161.94
    n-heptane 10.6
    ethyl formate 123.26
    1,2-dichloroethane 206.76
    n-hexanol 140.41
    2-methoxyethanol 473.7
    isobutyl acetate 50.64
    tetrachloromethane 109.12
    n-pentyl acetate 95.85
    transcutol 642.62
    n-heptanol 100.74
    ethylbenzene 33.29
    MIBK 94.73
    2-propoxyethanol 272.16
    tert-butanol 237.25
    MTBE 143.19
    2-butoxyethanol 200.67
    propionic acid 184.39
    o-xylene 40.56
    formic acid 416.99
    diethyl ether 174.64
    m-xylene 38.55
    p-xylene 49.44
    chlorobenzene 81.1
    dimethyl carbonate 56.38
    n-octane 6.84
    formamide 568.32
    cyclopentanone 213.91
    2-pentanone 103.68
    anisole 97.64
    cyclopentyl methyl ether 127.92
    gamma-butyrolactone 326.82
    1-methoxy-2-propanol 239.53
    pyridine 168.64
    3-pentanone 76.77
    furfural 292.4
    n-dodecane 5.27
    diethylene glycol 282.52
    diisopropyl ether 57.08
    tert-amyl alcohol 177.63
    acetylacetone 126.02
    n-hexadecane 5.92
    acetophenone 85.17
    methyl propionate 97.23
    isopentyl acetate 106.18
    trichloroethylene 325.81
    n-nonanol 73.37
    cyclohexanol 109.82
    benzyl alcohol 92.91
    2-ethylhexanol 71.05
    isooctanol 80.57
    dipropyl ether 64.2
    1,2-dichlorobenzene 98.34
    ethyl lactate 52.36
    propylene carbonate 146.25
    n-methylformamide 227.56
    2-pentanol 116.82
    n-pentane 13.67
    1-propoxy-2-propanol 157.66
    1-methoxy-2-propyl acetate 124.65
    2-(2-methoxypropoxy) propanol 136.29
    mesitylene 33.13
    ε-caprolactone 178.37
    p-cymene 34.02
    epichlorohydrin 339.99
    1,1,1-trichloroethane 188.56
    2-aminoethanol 254.02
    morpholine-4-carbaldehyde 304.04
    sulfolane 336.8
    2,2,4-trimethylpentane 11.51
    2-methyltetrahydrofuran 216.52
    n-hexyl acetate 122.92
    isooctane 11.28
    2-(2-butoxyethoxy)ethanol 216.43
    sec-butyl acetate 55.73
    tert-butyl acetate 120.14
    decalin 11.8
    glycerin 180.3
    diglyme 358.74
    acrylic acid 173.87
    isopropyl myristate 46.71
    n-butyric acid 187.41
    acetyl acetate 85.16
    di(2-ethylhexyl) phthalate 52.93
    ethyl propionate 70.75
    nitromethane 421.89
    1,2-diethoxyethane 180.73
    benzonitrile 97.66
    trioctyl phosphate 43.73
    1-bromopropane 85.9
    gamma-valerolactone 354.13
    n-decanol 51.13
    triethyl phosphate 44.97
    4-methyl-2-pentanol 81.96
    propionitrile 118.97
    vinylene carbonate 149.39
    1,1,2-trichlorotrifluoroethane 241.63
    DMS 100.07
    cumene 34.84
    2-octanol 66.69
    2-hexanone 81.64
    octyl acetate 59.65
    limonene 40.53
    1,2-dimethoxyethane 321.68
    ethyl orthosilicate 47.57
    tributyl phosphate 49.53
    diacetone alcohol 146.85
    N,N-dimethylaniline 67.41
    acrylonitrile 151.66
    aniline 86.53
    1,3-propanediol 330.68
    bromobenzene 64.41
    dibromomethane 189.72
    1,1,2,2-tetrachloroethane 252.17
    2-methyl-cyclohexyl acetate 73.24
    tetrabutyl urea 54.75
    diisobutyl methanol 53.15
    2-phenylethanol 118.83
    styrene 34.21
    dioctyl adipate 61.42
    dimethyl sulfate 101.7
    ethyl butyrate 70.48
    methyl lactate 70.52
    butyl lactate 80.94
    diethyl carbonate 51.48
    propanediol butyl ether 146.83
    triethyl orthoformate 60.35
    p-tert-butyltoluene 33.48
    methyl 4-tert-butylbenzoate 112.09
    morpholine 445.81
    tert-butylamine 147.67
    n-dodecanol 36.65
    dimethoxymethane 201.7
    ethylene carbonate 124.25
    cyrene 110.13
    2-ethoxyethyl acetate 147.49
    2-ethylhexyl acetate 76.37
    1,2,4-trichlorobenzene 112.57
    4-methylpyridine 113.16
    dibutyl ether 63.32
    2,6-dimethyl-4-heptanol 53.15
    DEF 102.18
    dimethyl isosorbide 210.78
    tetrachloroethylene 249.37
    eugenol 124.14
    triacetin 99.87
    span 80 117.81
    1,4-butanediol 127.92
    1,1-dichloroethane 174.09
    2-methyl-1-pentanol 114.86
    methyl formate 189.78
    2-methyl-1-butanol 132.34
    n-decane 9.19
    butyronitrile 104.56
    3,7-dimethyl-1-octanol 71.53
    1-chlorooctane 38.38
    1-chlorotetradecane 15.15
    n-nonane 8.19
    undecane 6.74
    tert-butylcyclohexane 13.53
    cyclooctane 6.33
    cyclopentanol 138.63
    tetrahydropyran 237.83
    tert-amyl methyl ether 93.75
    2,5,8-trioxanonane 237.11
    1-hexene 38.64
    2-isopropoxyethanol 176.6
    2,2,2-trifluoroethanol 203.38
    methyl butyrate 88.34

    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