2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-

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  • Identifiers

    CAS number
    27185-79-1

    Molecular formula
    C13H22O2

    SMILES
    CC1=C(C(CCC1=O)(C)C)CCC(C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 73.95%
    Floral 54.31%
    Fruity 44.09%
    Dry 41.37%
    Sweet 40.64%
    Powdery 40.06%
    Musk 38.04%
    Orris 37.03%
    Berry 36.97%
    Amber 33.38%

     

    Flavor
    Woody 65.49%
    Floral 52.68%
    Herbal 46.59%
    Minty 38.03%
    Spicy 35.81%
    Sweet 35.14%
    Camphor 26.37%
    Mint 26.09%
    Fresh 24.62%
    Flower 24.5%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    9.69 (weak base)

    Molecular weight
    210.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    315°C

    Flash point

    • 130.33 ˚C est.

  • Synonyms

    • 9-Hydroxy-5-megastigmen-4-one
    • Dihydro-3-oxo-.beta.-ionol
    • 27185-79-1
    • SCHEMBL11375248
    • KNHUHSLRIKTCIY-UHFFFAOYSA-N
    • 2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
    • 4-Oxo-7,8-dihydro-.beta.-ionol
    • NS00113869
    • 3-(3-Hydroxybutyl)-2,4,4-trimethyl-2-cyclohexen-1-one #
    • 4-(2,6,6-Trimethyl-3-oxo-cyclohex-1-en-1-yl)but-3-en-2-ol
    • 27185-79-1

  • Applications

    2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl- (CAS 27185-79-1) is typically used as a specialty intermediate in organic synthesis and as a fragrance-related ingredient. In perfumery and cosmetics, it may function as an odorant or building block for more complex aroma molecules. In household products, it can be used as a fragrance constituent in cleaners and air fresheners. In industrial manufacturing, it is evaluated as a precursor for specialty chemicals and as a potential site for functionalization in polymer and coating applications. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 518.95
    methanol 810.47
    isopropanol 428.89
    water 2.11
    ethyl acetate 285.11
    n-propanol 409.82
    acetone 341.07
    n-butanol 362.68
    acetonitrile 350.74
    DMF 520.02
    toluene 198.84
    isobutanol 238.63
    1,4-dioxane 769.74
    methyl acetate 283.82
    THF 865.94
    2-butanone 288.85
    n-pentanol 176.18
    sec-butanol 231.35
    n-hexane 10.26
    ethylene glycol 81.53
    NMP 338.34
    cyclohexane 27.3
    DMSO 309.36
    n-butyl acetate 233.44
    n-octanol 100.77
    chloroform 709.04
    n-propyl acetate 148.22
    acetic acid 227.75
    dichloromethane 571.01
    cyclohexanone 395.21
    propylene glycol 125.05
    isopropyl acetate 176.26
    DMAc 332.55
    2-ethoxyethanol 225.49
    isopentanol 266.42
    n-heptane 8.64
    ethyl formate 214.0
    1,2-dichloroethane 286.8
    n-hexanol 276.29
    2-methoxyethanol 504.69
    isobutyl acetate 109.87
    tetrachloromethane 102.7
    n-pentyl acetate 126.09
    transcutol 780.94
    n-heptanol 111.04
    ethylbenzene 91.05
    MIBK 145.08
    2-propoxyethanol 395.63
    tert-butanol 443.12
    MTBE 235.61
    2-butoxyethanol 190.81
    propionic acid 205.4
    o-xylene 111.29
    formic acid 120.92
    diethyl ether 243.09
    m-xylene 127.67
    p-xylene 123.76
    chlorobenzene 222.1
    dimethyl carbonate 87.79
    n-octane 4.57
    formamide 179.29
    cyclopentanone 476.59
    2-pentanone 228.23
    anisole 196.53
    cyclopentyl methyl ether 239.5
    gamma-butyrolactone 508.85
    1-methoxy-2-propanol 392.34
    pyridine 406.28
    3-pentanone 152.64
    furfural 404.73
    n-dodecane 4.31
    diethylene glycol 277.67
    diisopropyl ether 61.28
    tert-amyl alcohol 235.0
    acetylacetone 237.15
    n-hexadecane 5.02
    acetophenone 165.19
    methyl propionate 196.26
    isopentyl acetate 209.73
    trichloroethylene 557.58
    n-nonanol 86.2
    cyclohexanol 221.1
    benzyl alcohol 167.77
    2-ethylhexanol 121.1
    isooctanol 82.08
    dipropyl ether 107.33
    1,2-dichlorobenzene 184.69
    ethyl lactate 80.54
    propylene carbonate 276.81
    n-methylformamide 290.95
    2-pentanol 163.82
    n-pentane 12.19
    1-propoxy-2-propanol 245.66
    1-methoxy-2-propyl acetate 230.33
    2-(2-methoxypropoxy) propanol 171.38
    mesitylene 71.84
    ε-caprolactone 345.18
    p-cymene 61.4
    epichlorohydrin 490.25
    1,1,1-trichloroethane 302.11
    2-aminoethanol 208.01
    morpholine-4-carbaldehyde 460.99
    sulfolane 382.19
    2,2,4-trimethylpentane 10.23
    2-methyltetrahydrofuran 448.13
    n-hexyl acetate 180.07
    isooctane 8.75
    2-(2-butoxyethoxy)ethanol 241.91
    sec-butyl acetate 112.82
    tert-butyl acetate 179.24
    decalin 15.15
    glycerin 159.21
    diglyme 418.84
    acrylic acid 160.98
    isopropyl myristate 61.83
    n-butyric acid 306.39
    acetyl acetate 167.23
    di(2-ethylhexyl) phthalate 78.29
    ethyl propionate 123.3
    nitromethane 346.06
    1,2-diethoxyethane 219.16
    benzonitrile 221.51
    trioctyl phosphate 55.92
    1-bromopropane 184.32
    gamma-valerolactone 580.46
    n-decanol 59.63
    triethyl phosphate 71.58
    4-methyl-2-pentanol 101.55
    propionitrile 314.98
    vinylene carbonate 274.42
    1,1,2-trichlorotrifluoroethane 283.71
    DMS 144.95
    cumene 62.31
    2-octanol 68.89
    2-hexanone 144.72
    octyl acetate 80.93
    limonene 77.19
    1,2-dimethoxyethane 395.64
    ethyl orthosilicate 72.03
    tributyl phosphate 65.13
    diacetone alcohol 206.24
    N,N-dimethylaniline 123.24
    acrylonitrile 304.58
    aniline 245.73
    1,3-propanediol 293.67
    bromobenzene 211.31
    dibromomethane 353.36
    1,1,2,2-tetrachloroethane 437.47
    2-methyl-cyclohexyl acetate 123.99
    tetrabutyl urea 79.54
    diisobutyl methanol 66.29
    2-phenylethanol 198.27
    styrene 109.99
    dioctyl adipate 90.52
    dimethyl sulfate 121.88
    ethyl butyrate 137.54
    methyl lactate 108.39
    butyl lactate 112.99
    diethyl carbonate 99.08
    propanediol butyl ether 178.93
    triethyl orthoformate 100.76
    p-tert-butyltoluene 61.39
    methyl 4-tert-butylbenzoate 149.26
    morpholine 811.09
    tert-butylamine 248.81
    n-dodecanol 42.2
    dimethoxymethane 312.63
    ethylene carbonate 231.84
    cyrene 164.44
    2-ethoxyethyl acetate 187.95
    2-ethylhexyl acetate 159.03
    1,2,4-trichlorobenzene 223.24
    4-methylpyridine 409.7
    dibutyl ether 83.16
    2,6-dimethyl-4-heptanol 66.29
    DEF 217.15
    dimethyl isosorbide 284.48
    tetrachloroethylene 285.47
    eugenol 151.6
    triacetin 152.15
    span 80 146.08
    1,4-butanediol 90.95
    1,1-dichloroethane 328.05
    2-methyl-1-pentanol 144.18
    methyl formate 214.69
    2-methyl-1-butanol 205.68
    n-decane 7.93
    butyronitrile 328.7
    3,7-dimethyl-1-octanol 94.22
    1-chlorooctane 47.72
    1-chlorotetradecane 16.58
    n-nonane 6.95
    undecane 5.63
    tert-butylcyclohexane 14.8
    cyclooctane 7.8
    cyclopentanol 232.95
    tetrahydropyran 551.07
    tert-amyl methyl ether 135.37
    2,5,8-trioxanonane 267.07
    1-hexene 58.39
    2-isopropoxyethanol 157.68
    2,2,2-trifluoroethanol 91.77
    methyl butyrate 164.73

    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