3-(2-Hydroxy-4-methylphenyl)-2-butanone

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  • Identifiers

    CAS number
    83810-64-4

    Molecular formula
    C11H14O2

    SMILES
    CC1=CC(=C(C=C1)C(C)C(=O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 57.64%
    Woody 52.58%
    Fruity 47.51%
    Spicy 45.38%
    Phenolic 42.74%
    Floral 40.77%
    Dry 36.54%
    Herbal 35.31%
    Powdery 33.47%
    Vanilla 33.3%

     

    Flavor
    Sweet 37.38%
    Phenolic 35.87%
    Woody 35.47%
    Herbal 33.6%
    Spicy 29.08%
    Floral 24.99%
    Minty 24.56%
    Spice 23.05%
    Mild 22.75%
    Powdery 22.55%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    10.19 (weak base)

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    290°C

    Melting point expt.

    • 67 - 68 °C

    Flash point

    • 132.01 ˚C est.

  • Synonyms

    • 3-(2-hydroxy-4-methylphenyl)butan-2-one
    • 3-(2-Hydroxy-4-methylphenyl)-2-butanone
    • DTXSID40607633
    • RefChem:273709
    • DTXCID60558390
    • 83810-64-4
    • SCHEMBL11064558
    • CHEBI:173830
    • YWKYLGVKGIAHDU-UHFFFAOYSA-N
    • 3-(2-Hydroxy-4-methyl-phenyl)-butan-2-one
    • 83810-64-4

  • Applications

    3-(2-Hydroxy-4-methylphenyl)-2-butanone (CAS 83810-64-4) is typically used as an intermediate in fragrance chemistry, serving as a versatile building block for the synthesis of substituted aryl ketones that contribute to distinctive odor profiles; it may also be used in cosmetics and personal care as a precursor to fragrance ingredients incorporated into formulations. In industrial manufacturing, it serves as a synthetic intermediate for preparing other aryl ketones and related compounds. In polymer or plastics chemistry, it can function as a building block for specialty monomers or crosslinking agents derived from aryl ketones. In pharmaceutical research, it can be employed as a starting material for constructing more complex molecules in medicinal chemistry programs, subject to regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 521.92
    methanol 866.93
    isopropanol 493.0
    water 4.21
    ethyl acetate 305.92
    n-propanol 460.89
    acetone 367.09
    n-butanol 375.88
    acetonitrile 470.65
    DMF 737.06
    toluene 123.66
    isobutanol 292.63
    1,4-dioxane 962.79
    methyl acetate 384.18
    THF 738.61
    2-butanone 380.84
    n-pentanol 265.05
    sec-butanol 345.28
    n-hexane 26.94
    ethylene glycol 122.85
    NMP 298.75
    cyclohexane 23.7
    DMSO 491.32
    n-butyl acetate 190.69
    n-octanol 110.18
    chloroform 610.28
    n-propyl acetate 158.76
    acetic acid 249.35
    dichloromethane 449.27
    cyclohexanone 361.93
    propylene glycol 137.19
    isopropyl acetate 147.97
    DMAc 449.65
    2-ethoxyethanol 365.05
    isopentanol 297.11
    n-heptane 10.22
    ethyl formate 191.54
    1,2-dichloroethane 333.21
    n-hexanol 291.19
    2-methoxyethanol 590.14
    isobutyl acetate 103.13
    tetrachloromethane 84.79
    n-pentyl acetate 104.14
    transcutol 599.88
    n-heptanol 112.61
    ethylbenzene 94.91
    MIBK 159.49
    2-propoxyethanol 376.03
    tert-butanol 647.37
    MTBE 365.24
    2-butoxyethanol 185.12
    propionic acid 244.19
    o-xylene 93.44
    formic acid 152.81
    diethyl ether 372.11
    m-xylene 93.78
    p-xylene 116.77
    chlorobenzene 154.17
    dimethyl carbonate 113.77
    n-octane 6.61
    formamide 262.79
    cyclopentanone 407.34
    2-pentanone 265.75
    anisole 222.07
    cyclopentyl methyl ether 243.02
    gamma-butyrolactone 432.25
    1-methoxy-2-propanol 383.17
    pyridine 326.28
    3-pentanone 200.47
    furfural 332.15
    n-dodecane 5.68
    diethylene glycol 305.84
    diisopropyl ether 70.58
    tert-amyl alcohol 399.62
    acetylacetone 224.91
    n-hexadecane 6.53
    acetophenone 163.52
    methyl propionate 233.87
    isopentyl acetate 162.91
    trichloroethylene 517.66
    n-nonanol 95.31
    cyclohexanol 225.48
    benzyl alcohol 179.61
    2-ethylhexanol 117.17
    isooctanol 90.03
    dipropyl ether 107.08
    1,2-dichlorobenzene 137.65
    ethyl lactate 83.12
    propylene carbonate 199.48
    n-methylformamide 367.82
    2-pentanol 222.2
    n-pentane 16.58
    1-propoxy-2-propanol 211.58
    1-methoxy-2-propyl acetate 172.48
    2-(2-methoxypropoxy) propanol 145.09
    mesitylene 55.77
    ε-caprolactone 295.96
    p-cymene 44.27
    epichlorohydrin 528.83
    1,1,1-trichloroethane 287.41
    2-aminoethanol 246.01
    morpholine-4-carbaldehyde 451.33
    sulfolane 366.68
    2,2,4-trimethylpentane 13.61
    2-methyltetrahydrofuran 434.57
    n-hexyl acetate 163.36
    isooctane 11.03
    2-(2-butoxyethoxy)ethanol 220.77
    sec-butyl acetate 113.5
    tert-butyl acetate 168.92
    decalin 19.86
    glycerin 185.57
    diglyme 378.32
    acrylic acid 190.48
    isopropyl myristate 56.43
    n-butyric acid 265.79
    acetyl acetate 137.47
    di(2-ethylhexyl) phthalate 59.33
    ethyl propionate 136.7
    nitromethane 429.72
    1,2-diethoxyethane 205.65
    benzonitrile 175.35
    trioctyl phosphate 45.05
    1-bromopropane 204.44
    gamma-valerolactone 499.71
    n-decanol 67.54
    triethyl phosphate 63.64
    4-methyl-2-pentanol 120.51
    propionitrile 327.04
    vinylene carbonate 199.48
    1,1,2-trichlorotrifluoroethane 273.26
    DMS 129.6
    cumene 65.4
    2-octanol 81.55
    2-hexanone 195.78
    octyl acetate 74.38
    limonene 61.35
    1,2-dimethoxyethane 549.45
    ethyl orthosilicate 62.89
    tributyl phosphate 52.52
    diacetone alcohol 218.5
    N,N-dimethylaniline 138.29
    acrylonitrile 336.45
    aniline 205.47
    1,3-propanediol 353.1
    bromobenzene 133.09
    dibromomethane 312.74
    1,1,2,2-tetrachloroethane 426.8
    2-methyl-cyclohexyl acetate 98.67
    tetrabutyl urea 66.89
    diisobutyl methanol 63.71
    2-phenylethanol 171.57
    styrene 109.05
    dioctyl adipate 71.83
    dimethyl sulfate 163.46
    ethyl butyrate 110.21
    methyl lactate 115.97
    butyl lactate 87.76
    diethyl carbonate 83.89
    propanediol butyl ether 158.95
    triethyl orthoformate 81.3
    p-tert-butyltoluene 45.95
    methyl 4-tert-butylbenzoate 122.22
    morpholine 889.32
    tert-butylamine 334.19
    n-dodecanol 47.89
    dimethoxymethane 385.59
    ethylene carbonate 175.73
    cyrene 148.86
    2-ethoxyethyl acetate 156.99
    2-ethylhexyl acetate 123.39
    1,2,4-trichlorobenzene 158.4
    4-methylpyridine 317.91
    dibutyl ether 102.09
    2,6-dimethyl-4-heptanol 63.71
    DEF 242.14
    dimethyl isosorbide 219.8
    tetrachloroethylene 278.28
    eugenol 136.95
    triacetin 119.42
    span 80 120.69
    1,4-butanediol 137.4
    1,1-dichloroethane 353.45
    2-methyl-1-pentanol 209.15
    methyl formate 252.28
    2-methyl-1-butanol 267.19
    n-decane 10.41
    butyronitrile 289.61
    3,7-dimethyl-1-octanol 92.73
    1-chlorooctane 56.47
    1-chlorotetradecane 19.03
    n-nonane 9.65
    undecane 7.48
    tert-butylcyclohexane 21.06
    cyclooctane 7.46
    cyclopentanol 228.32
    tetrahydropyran 610.66
    tert-amyl methyl ether 212.21
    2,5,8-trioxanonane 234.97
    1-hexene 130.46
    2-isopropoxyethanol 238.81
    2,2,2-trifluoroethanol 113.7
    methyl butyrate 180.22

    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