4-Hydroxyderricin

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  • Identifiers

    CAS number
    55912-03-3

    Molecular formula
    C21H22O4

    SMILES
    CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 62.41%
    Spicy 56.44%
    Floral 45.83%
    Balsamic 45.16%
    Herbal 39.32%
    Fruity 38.54%
    Woody 35.86%
    Warm 32.15%
    Phenolic 31.16%
    Clove 30.65%

     

    Flavor
    Bitter 85.45%
    Odorless 22.19%
    Lovage 20.19%
    Parsley 19.54%
    Nitrile 19.44%
    Broom 19.43%
    Cedarleaf 19.33%
    Heather 19.31%
    Genet 19.14%
    Ethyl benzoate 18.61%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    9.9 (weak base)

    Molecular weight
    338.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    562°C

    Flash point

    • 215.27 ˚C est.

  • Synonyms

    • 4-Hydroxyderricin
    • 55912-03-3
    • (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
    • PF5YY4IV2O
    • DTXSID101316382
    • (E)-1-(2-Hydroxy-4-Methoxy-3-(3-Methylbut-2-Enyl)Phenyl)-3-(4-Hydroxyphenyl)Prop-2-En-1-One
    • RefChem:25957
    • DTXCID701746234
    • CHEMBL458094
    • (2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
    • 4-Hydroxy-derricin
    • UNII-PF5YY4IV2O
    • HYDROXYDERRICIN, 4-
    • MLS000574847
    • orb1710558
    • SCHEMBL1024850
    • CHEBI:185630
    • HMS2195D24
    • HMS6018N21
    • HY-N7204
    • BDBM50352809
    • LMPK12120041
    • MFCD11040950
    • AKOS040732315
    • EBC-616340
    • NCGC00247540-01
    • (E)-1-(2-Hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
    • AC-34565
    • MS-25148
    • PD158136
    • SMR000156233
    • CS-0105158
    • F82474
    • (2E)-1-(2-HYDROXY-4-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE
    • 2-PROPEN-1-1-(2-HYDROXY-4-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-
    • 2-Propen-1-one, 1-(2-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-, (E)-
    • 2-Propen-1-one, 1-[2-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-
    • 55912-03-3

  • Applications

    4-Hydroxyderricin (CAS 55912-03-3) is a natural product primarily used as a synthetic intermediate in flavonoid and chalcone chemistry, as an analytical reference material for natural product profiling and quality control, and as a research tool in phytochemistry and pharmacognosy to explore in vitro biological activity. It also serves as a starting point for derivatization to access related compounds and scaffolds for medicinal chemistry or agrochemical research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 50.17
    methanol 57.65
    isopropanol 33.98
    water 0.01
    ethyl acetate 97.65
    n-propanol 48.83
    acetone 107.37
    n-butanol 31.33
    acetonitrile 33.0
    DMF 97.38
    toluene 24.38
    isobutanol 23.66
    1,4-dioxane 153.55
    methyl acetate 94.19
    THF 570.1
    2-butanone 122.34
    n-pentanol 22.12
    sec-butanol 36.01
    n-hexane 0.5
    ethylene glycol 7.02
    NMP 66.95
    cyclohexane 0.95
    DMSO 284.23
    n-butyl acetate 27.37
    n-octanol 7.66
    chloroform 177.49
    n-propyl acetate 29.76
    acetic acid 62.89
    dichloromethane 146.83
    cyclohexanone 101.52
    propylene glycol 32.44
    isopropyl acetate 50.52
    DMAc 258.24
    2-ethoxyethanol 73.41
    isopentanol 24.41
    n-heptane 0.53
    ethyl formate 21.81
    1,2-dichloroethane 108.97
    n-hexanol 17.44
    2-methoxyethanol 151.55
    isobutyl acetate 21.57
    tetrachloromethane 6.54
    n-pentyl acetate 17.15
    transcutol 291.06
    n-heptanol 10.39
    ethylbenzene 9.91
    MIBK 41.18
    2-propoxyethanol 80.87
    tert-butanol 57.74
    MTBE 54.65
    2-butoxyethanol 38.24
    propionic acid 43.51
    o-xylene 11.68
    formic acid 16.69
    diethyl ether 52.43
    m-xylene 11.1
    p-xylene 11.85
    chlorobenzene 30.93
    dimethyl carbonate 56.84
    n-octane 0.35
    formamide 50.2
    cyclopentanone 172.75
    2-pentanone 70.15
    anisole 45.42
    cyclopentyl methyl ether 73.57
    gamma-butyrolactone 147.62
    1-methoxy-2-propanol 124.81
    pyridine 96.42
    3-pentanone 65.38
    furfural 81.21
    n-dodecane 0.52
    diethylene glycol 57.06
    diisopropyl ether 9.81
    tert-amyl alcohol 44.54
    acetylacetone 117.21
    n-hexadecane 0.6
    acetophenone 38.82
    methyl propionate 89.93
    isopentyl acetate 30.84
    trichloroethylene 225.57
    n-nonanol 9.09
    cyclohexanol 28.9
    benzyl alcohol 33.8
    2-ethylhexanol 10.99
    isooctanol 9.89
    dipropyl ether 20.1
    1,2-dichlorobenzene 28.42
    ethyl lactate 25.74
    propylene carbonate 50.93
    n-methylformamide 43.19
    2-pentanol 20.65
    n-pentane 0.39
    1-propoxy-2-propanol 55.39
    1-methoxy-2-propyl acetate 76.36
    2-(2-methoxypropoxy) propanol 55.88
    mesitylene 6.39
    ε-caprolactone 72.16
    p-cymene 6.54
    epichlorohydrin 255.71
    1,1,1-trichloroethane 61.31
    2-aminoethanol 25.33
    morpholine-4-carbaldehyde 112.02
    sulfolane 168.54
    2,2,4-trimethylpentane 0.89
    2-methyltetrahydrofuran 134.48
    n-hexyl acetate 22.6
    isooctane 0.57
    2-(2-butoxyethoxy)ethanol 73.09
    sec-butyl acetate 27.64
    tert-butyl acetate 66.4
    decalin 1.17
    glycerin 48.99
    diglyme 144.79
    acrylic acid 37.82
    isopropyl myristate 12.23
    n-butyric acid 49.66
    acetyl acetate 57.01
    di(2-ethylhexyl) phthalate 15.39
    ethyl propionate 35.91
    nitromethane 153.15
    1,2-diethoxyethane 63.92
    benzonitrile 23.99
    trioctyl phosphate 9.5
    1-bromopropane 30.17
    gamma-valerolactone 167.73
    n-decanol 6.98
    triethyl phosphate 20.63
    4-methyl-2-pentanol 13.32
    propionitrile 33.27
    vinylene carbonate 42.6
    1,1,2-trichlorotrifluoroethane 128.49
    DMS 41.78
    cumene 6.93
    2-octanol 6.27
    2-hexanone 33.08
    octyl acetate 13.91
    limonene 8.6
    1,2-dimethoxyethane 117.55
    ethyl orthosilicate 19.66
    tributyl phosphate 12.58
    diacetone alcohol 87.07
    N,N-dimethylaniline 24.69
    acrylonitrile 41.92
    aniline 42.11
    1,3-propanediol 46.08
    bromobenzene 29.81
    dibromomethane 65.88
    1,1,2,2-tetrachloroethane 172.49
    2-methyl-cyclohexyl acetate 27.07
    tetrabutyl urea 17.93
    diisobutyl methanol 10.03
    2-phenylethanol 32.3
    styrene 13.45
    dioctyl adipate 24.32
    dimethyl sulfate 87.78
    ethyl butyrate 25.58
    methyl lactate 51.89
    butyl lactate 21.84
    diethyl carbonate 22.22
    propanediol butyl ether 32.71
    triethyl orthoformate 25.97
    p-tert-butyltoluene 6.92
    methyl 4-tert-butylbenzoate 38.84
    morpholine 199.54
    tert-butylamine 18.26
    n-dodecanol 5.37
    dimethoxymethane 177.42
    ethylene carbonate 35.17
    cyrene 54.78
    2-ethoxyethyl acetate 44.24
    2-ethylhexyl acetate 21.66
    1,2,4-trichlorobenzene 43.77
    4-methylpyridine 61.48
    dibutyl ether 14.8
    2,6-dimethyl-4-heptanol 10.03
    DEF 62.45
    dimethyl isosorbide 104.78
    tetrachloroethylene 69.34
    eugenol 36.95
    triacetin 43.24
    span 80 36.1
    1,4-butanediol 11.15
    1,1-dichloroethane 76.6
    2-methyl-1-pentanol 22.18
    methyl formate 34.5
    2-methyl-1-butanol 25.3
    n-decane 0.81
    butyronitrile 22.24
    3,7-dimethyl-1-octanol 10.98
    1-chlorooctane 4.92
    1-chlorotetradecane 2.33
    n-nonane 0.6
    undecane 0.62
    tert-butylcyclohexane 1.13
    cyclooctane 0.37
    cyclopentanol 38.67
    tetrahydropyran 129.06
    tert-amyl methyl ether 37.95
    2,5,8-trioxanonane 109.87
    1-hexene 3.6
    2-isopropoxyethanol 48.22
    2,2,2-trifluoroethanol 17.37
    methyl butyrate 35.17

    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