Homobutein

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  • Identifiers

    CAS number
    34000-39-0

    Molecular formula
    C16H14O5

    SMILES
    COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 49.99%
    Sweet 48.72%
    Spicy 48.64%
    Phenolic 46.99%
    Balsamic 45.45%
    Odorless 38.63%
    Burnt 28.93%
    Creamy 28.77%
    Smoky 28.15%
    Powdery 25.82%

     

    Flavor
    Bitter 90.14%
    Odorless 32.96%
    Bland 22.79%
    Lovage 20.68%
    Nitrile 20.53%
    Sweet-like 20.53%
    Parsley 20.13%
    Cedarleaf 19.93%
    Mild 19.66%
    Very strong 19.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    10.61 (weak base)

    Molecular weight
    286.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    519°C

    Flash point

    • 219.29 ˚C est.

  • Synonyms

    • Homobutein
    • 34000-39-0
    • 3-O-Methylbutein
    • (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
    • DTXSID501318459
    • RefChem:146704
    • DTXCID101748268
    • 251-782-7
    • 3-Methoxy-2',4',4-trihydroxychalcone
    • MFCD00016769
    • 21583-31-3
    • 2',4,4'-Trihydroxy-3-methoxychalcone
    • (2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
    • EINECS 251-782-7
    • 1-(2,4-Dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-one
    • 4,2',4'-Trihydroxy-3-methoxychalcone
    • (E)-2',4,4'-Trihydroxy-3-methoxychalcone
    • SCHEMBL633521
    • CHEMBL144686
    • orb1297102
    • SCHEMBL31028350
    • CHEBI:178323
    • Acrylophenone, 2',4'-dihydroxy-3-(p-hydroxy-m-methoxyphenyl)-
    • HY-N8707
    • LMPK12120112
    • 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-
    • AKOS040761839
    • CCG-208390
    • EBC-615631
    • FM65711
    • NCGC00163564-01
    • TS-10142
    • CS-0148953
    • NS00054793
    • ST50331410
    • SR-05000002283
    • SR-05000002283-2
    • (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-en-1-one
    • 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-, (2E)-
    • 34000-39-0

  • Applications

    Homobutein (CAS 34000-39-0) is an organic compound that is primarily considered as a synthetic intermediate in chemical manufacturing; in perfumery/fragrance it may be evaluated as an odor-active component or fragrance ingredient; in cosmetics and personal care it may be studied as a fragrance-related additive or functional ingredient; in the plastics and polymer sector it could be used as an additive or stabilizer in formulations; in coatings and inks it may serve as a processing aid or color/stability additive. Actual use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.79
    methanol 35.47
    isopropanol 38.8
    water 0.01
    ethyl acetate 30.56
    n-propanol 44.74
    acetone 131.3
    n-butanol 21.94
    acetonitrile 18.92
    DMF 98.99
    toluene 1.93
    isobutanol 15.42
    1,4-dioxane 87.24
    methyl acetate 40.2
    THF 974.57
    2-butanone 97.99
    n-pentanol 16.76
    sec-butanol 36.13
    n-hexane 0.18
    ethylene glycol 17.48
    NMP 34.76
    cyclohexane 0.15
    DMSO 982.06
    n-butyl acetate 9.22
    n-octanol 5.48
    chloroform 2.39
    n-propyl acetate 13.78
    acetic acid 34.18
    dichloromethane 1.85
    cyclohexanone 47.55
    propylene glycol 47.69
    isopropyl acetate 19.96
    DMAc 146.91
    2-ethoxyethanol 89.14
    isopentanol 16.36
    n-heptane 0.33
    ethyl formate 13.07
    1,2-dichloroethane 4.98
    n-hexanol 10.96
    2-methoxyethanol 186.06
    isobutyl acetate 6.68
    tetrachloromethane 0.37
    n-pentyl acetate 7.05
    transcutol 130.38
    n-heptanol 6.29
    ethylbenzene 1.5
    MIBK 24.33
    2-propoxyethanol 72.73
    tert-butanol 68.23
    MTBE 26.79
    2-butoxyethanol 23.57
    propionic acid 25.43
    o-xylene 1.7
    formic acid 18.59
    diethyl ether 22.69
    m-xylene 1.55
    p-xylene 1.59
    chlorobenzene 1.48
    dimethyl carbonate 24.88
    n-octane 0.21
    formamide 68.48
    cyclopentanone 136.26
    2-pentanone 51.18
    anisole 12.71
    cyclopentyl methyl ether 38.18
    gamma-butyrolactone 109.84
    1-methoxy-2-propanol 160.86
    pyridine 19.56
    3-pentanone 29.77
    furfural 39.44
    n-dodecane 0.35
    diethylene glycol 72.99
    diisopropyl ether 4.22
    tert-amyl alcohol 42.72
    acetylacetone 72.86
    n-hexadecane 0.41
    acetophenone 11.95
    methyl propionate 38.32
    isopentyl acetate 10.74
    trichloroethylene 9.79
    n-nonanol 6.37
    cyclohexanol 16.61
    benzyl alcohol 12.18
    2-ethylhexanol 6.27
    isooctanol 5.71
    dipropyl ether 13.1
    1,2-dichlorobenzene 1.84
    ethyl lactate 19.46
    propylene carbonate 19.12
    n-methylformamide 50.07
    2-pentanol 18.03
    n-pentane 0.13
    1-propoxy-2-propanol 48.39
    1-methoxy-2-propyl acetate 33.23
    2-(2-methoxypropoxy) propanol 35.99
    mesitylene 1.21
    ε-caprolactone 30.2
    p-cymene 1.74
    epichlorohydrin 134.52
    1,1,1-trichloroethane 2.65
    2-aminoethanol 43.39
    morpholine-4-carbaldehyde 63.74
    sulfolane 173.62
    2,2,4-trimethylpentane 0.29
    2-methyltetrahydrofuran 96.4
    n-hexyl acetate 10.64
    isooctane 0.21
    2-(2-butoxyethoxy)ethanol 46.22
    sec-butyl acetate 9.91
    tert-butyl acetate 30.09
    decalin 0.26
    glycerin 80.51
    diglyme 80.5
    acrylic acid 21.45
    isopropyl myristate 6.77
    n-butyric acid 22.44
    acetyl acetate 15.22
    di(2-ethylhexyl) phthalate 6.44
    ethyl propionate 16.56
    nitromethane 120.5
    1,2-diethoxyethane 30.62
    benzonitrile 6.39
    trioctyl phosphate 5.28
    1-bromopropane 2.55
    gamma-valerolactone 113.03
    n-decanol 5.28
    triethyl phosphate 9.96
    4-methyl-2-pentanol 8.95
    propionitrile 19.51
    vinylene carbonate 13.92
    1,1,2-trichlorotrifluoroethane 55.69
    DMS 14.65
    cumene 1.18
    2-octanol 4.07
    2-hexanone 22.49
    octyl acetate 7.76
    limonene 2.81
    1,2-dimethoxyethane 118.12
    ethyl orthosilicate 9.21
    tributyl phosphate 6.72
    diacetone alcohol 63.01
    N,N-dimethylaniline 7.87
    acrylonitrile 25.3
    aniline 7.78
    1,3-propanediol 62.92
    bromobenzene 1.02
    dibromomethane 1.2
    1,1,2,2-tetrachloroethane 11.0
    2-methyl-cyclohexyl acetate 11.1
    tetrabutyl urea 10.78
    diisobutyl methanol 6.36
    2-phenylethanol 11.45
    styrene 1.64
    dioctyl adipate 11.96
    dimethyl sulfate 48.64
    ethyl butyrate 11.75
    methyl lactate 43.84
    butyl lactate 11.97
    diethyl carbonate 9.33
    propanediol butyl ether 22.4
    triethyl orthoformate 13.95
    p-tert-butyltoluene 2.0
    methyl 4-tert-butylbenzoate 17.21
    morpholine 133.38
    tert-butylamine 13.13
    n-dodecanol 4.24
    dimethoxymethane 150.58
    ethylene carbonate 12.37
    cyrene 33.54
    2-ethoxyethyl acetate 16.98
    2-ethylhexyl acetate 6.67
    1,2,4-trichlorobenzene 3.16
    4-methylpyridine 11.37
    dibutyl ether 9.09
    2,6-dimethyl-4-heptanol 6.36
    DEF 31.43
    dimethyl isosorbide 58.89
    tetrachloroethylene 4.59
    eugenol 18.42
    triacetin 18.91
    span 80 20.62
    1,4-butanediol 17.97
    1,1-dichloroethane 2.74
    2-methyl-1-pentanol 12.55
    methyl formate 34.09
    2-methyl-1-butanol 15.26
    n-decane 0.54
    butyronitrile 12.09
    3,7-dimethyl-1-octanol 6.71
    1-chlorooctane 2.39
    1-chlorotetradecane 1.22
    n-nonane 0.4
    undecane 0.43
    tert-butylcyclohexane 0.28
    cyclooctane 0.1
    cyclopentanol 35.46
    tetrahydropyran 61.48
    tert-amyl methyl ether 20.99
    2,5,8-trioxanonane 68.49
    1-hexene 1.29
    2-isopropoxyethanol 45.53
    2,2,2-trifluoroethanol 10.39
    methyl butyrate 18.45

    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