Stercurensin

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  • Identifiers

    CAS number
    94388-75-7

    Molecular formula
    C17H16O4

    SMILES
    CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=CC=C2)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 52.91%
    Spicy 51.75%
    Balsamic 46.44%
    Phenolic 37.97%
    Vanilla 33.97%
    Odorless 29.43%
    Fruity 28.7%
    Woody 28.18%
    Warm 28.12%
    Floral 27.89%

     

    Flavor
    Bitter 82.77%
    Odorless 27.92%
    Lovage 20.25%
    Nitrile 19.91%
    Broom 19.85%
    Heather 19.73%
    Parsley 19.68%
    Cedarleaf 19.58%
    Ethyl benzoate 19.41%
    Genet 19.37%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.96 (weak base)

    Molecular weight
    284.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    751°C

    Melting point expt.

    • 210 - 211 °C

    Flash point

    • 195.65 ˚C est.

  • Synonyms

    • Stercurensin
    • (E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one
    • RefChem:1099051
    • CHEMBL1271362
    • CHEBI:70659
    • 94388-75-7
    • (2E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one
    • 2',4'-dihydroxy-3'-methyl-6'-methoxychalcone
    • 2',4'-dihydroxy-6'-methoxy-3'-methylchalcone
    • SCHEMBL662966
    • DTXSID201151943
    • BDBM50482873
    • LMPK12120223
    • Q27138991
    • (2E)-1-(2,4-Dihydroxy-6-methoxy-3-methylphenyl)-3-phenyl-2-propen-1-one
    • 1-(2,4-Dihydroxy-6-methoxy-3-methylphenyl)-3-phenyl-2-propen-1-one
    • 94388-75-7

  • Applications

    Stercurensin is used primarily as an intermediate in organic synthesis; it may function as a solvent or co-solvent in industrial formulations; it is employed as a stabilizer or plasticizer for polymers and plastics; it serves as a fragrance fixative in perfumery and cosmetics; and it is under evaluation for applications in coatings, inks, and cleaning formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 65.45
    methanol 73.46
    isopropanol 49.37
    water 0.01
    ethyl acetate 116.19
    n-propanol 65.93
    acetone 385.38
    n-butanol 43.96
    acetonitrile 87.96
    DMF 452.98
    toluene 29.51
    isobutanol 35.83
    1,4-dioxane 217.25
    methyl acetate 145.68
    THF 1660.06
    2-butanone 238.6
    n-pentanol 34.13
    sec-butanol 41.78
    n-hexane 0.56
    ethylene glycol 19.53
    NMP 220.74
    cyclohexane 1.27
    DMSO 1502.43
    n-butyl acetate 43.99
    n-octanol 10.91
    chloroform 137.69
    n-propyl acetate 51.13
    acetic acid 61.48
    dichloromethane 150.06
    cyclohexanone 203.68
    propylene glycol 59.26
    isopropyl acetate 55.35
    DMAc 390.96
    2-ethoxyethanol 91.53
    isopentanol 34.35
    n-heptane 0.61
    ethyl formate 57.04
    1,2-dichloroethane 155.69
    n-hexanol 30.53
    2-methoxyethanol 283.48
    isobutyl acetate 29.54
    tetrachloromethane 7.08
    n-pentyl acetate 21.12
    transcutol 133.57
    n-heptanol 13.38
    ethylbenzene 12.01
    MIBK 67.56
    2-propoxyethanol 110.73
    tert-butanol 83.45
    MTBE 44.83
    2-butoxyethanol 43.09
    propionic acid 54.69
    o-xylene 12.41
    formic acid 22.37
    diethyl ether 46.69
    m-xylene 14.36
    p-xylene 14.81
    chlorobenzene 36.32
    dimethyl carbonate 81.94
    n-octane 0.38
    formamide 78.56
    cyclopentanone 582.34
    2-pentanone 147.23
    anisole 51.22
    cyclopentyl methyl ether 122.67
    gamma-butyrolactone 412.19
    1-methoxy-2-propanol 177.85
    pyridine 135.46
    3-pentanone 92.89
    furfural 168.56
    n-dodecane 0.67
    diethylene glycol 93.79
    diisopropyl ether 9.28
    tert-amyl alcohol 48.75
    acetylacetone 202.6
    n-hexadecane 0.82
    acetophenone 52.22
    methyl propionate 133.63
    isopentyl acetate 40.71
    trichloroethylene 247.71
    n-nonanol 11.42
    cyclohexanol 42.57
    benzyl alcohol 44.9
    2-ethylhexanol 17.02
    isooctanol 11.63
    dipropyl ether 21.88
    1,2-dichlorobenzene 29.47
    ethyl lactate 37.79
    propylene carbonate 102.65
    n-methylformamide 162.49
    2-pentanol 22.42
    n-pentane 0.37
    1-propoxy-2-propanol 64.84
    1-methoxy-2-propyl acetate 76.63
    2-(2-methoxypropoxy) propanol 49.44
    mesitylene 7.65
    ε-caprolactone 119.07
    p-cymene 7.82
    epichlorohydrin 561.5
    1,1,1-trichloroethane 77.4
    2-aminoethanol 48.67
    morpholine-4-carbaldehyde 169.11
    sulfolane 546.73
    2,2,4-trimethylpentane 0.84
    2-methyltetrahydrofuran 258.0
    n-hexyl acetate 29.53
    isooctane 0.73
    2-(2-butoxyethoxy)ethanol 61.26
    sec-butyl acetate 31.43
    tert-butyl acetate 68.4
    decalin 1.57
    glycerin 88.02
    diglyme 128.26
    acrylic acid 48.22
    isopropyl myristate 14.11
    n-butyric acid 63.02
    acetyl acetate 58.05
    di(2-ethylhexyl) phthalate 16.71
    ethyl propionate 50.66
    nitromethane 272.66
    1,2-diethoxyethane 42.18
    benzonitrile 43.55
    trioctyl phosphate 12.7
    1-bromopropane 45.25
    gamma-valerolactone 351.74
    n-decanol 9.47
    triethyl phosphate 23.8
    4-methyl-2-pentanol 15.42
    propionitrile 69.14
    vinylene carbonate 73.43
    1,1,2-trichlorotrifluoroethane 179.76
    DMS 46.24
    cumene 8.16
    2-octanol 8.29
    2-hexanone 69.6
    octyl acetate 17.64
    limonene 10.8
    1,2-dimethoxyethane 170.4
    ethyl orthosilicate 20.37
    tributyl phosphate 15.99
    diacetone alcohol 114.8
    N,N-dimethylaniline 26.19
    acrylonitrile 99.4
    aniline 53.23
    1,3-propanediol 86.78
    bromobenzene 32.55
    dibromomethane 82.27
    1,1,2,2-tetrachloroethane 185.29
    2-methyl-cyclohexyl acetate 30.95
    tetrabutyl urea 24.34
    diisobutyl methanol 11.41
    2-phenylethanol 40.33
    styrene 15.67
    dioctyl adipate 24.83
    dimethyl sulfate 156.64
    ethyl butyrate 35.73
    methyl lactate 76.14
    butyl lactate 25.14
    diethyl carbonate 27.34
    propanediol butyl ether 34.55
    triethyl orthoformate 26.13
    p-tert-butyltoluene 7.36
    methyl 4-tert-butylbenzoate 39.15
    morpholine 307.68
    tert-butylamine 21.76
    n-dodecanol 7.55
    dimethoxymethane 310.94
    ethylene carbonate 64.18
    cyrene 60.64
    2-ethoxyethyl acetate 42.74
    2-ethylhexyl acetate 28.44
    1,2,4-trichlorobenzene 41.15
    4-methylpyridine 105.14
    dibutyl ether 14.61
    2,6-dimethyl-4-heptanol 11.41
    DEF 106.74
    dimethyl isosorbide 94.7
    tetrachloroethylene 72.12
    eugenol 41.11
    triacetin 36.97
    span 80 32.44
    1,4-butanediol 22.19
    1,1-dichloroethane 97.94
    2-methyl-1-pentanol 28.63
    methyl formate 132.01
    2-methyl-1-butanol 30.49
    n-decane 0.95
    butyronitrile 56.44
    3,7-dimethyl-1-octanol 13.61
    1-chlorooctane 6.95
    1-chlorotetradecane 3.34
    n-nonane 0.71
    undecane 0.79
    tert-butylcyclohexane 1.44
    cyclooctane 0.42
    cyclopentanol 82.51
    tetrahydropyran 176.07
    tert-amyl methyl ether 33.34
    2,5,8-trioxanonane 91.56
    1-hexene 5.58
    2-isopropoxyethanol 55.59
    2,2,2-trifluoroethanol 24.0
    methyl butyrate 70.6

    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