Neosakuranin

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  • Identifiers

    CAS number
    31187-54-9

    Molecular formula
    C22H24O10

    SMILES
    COC1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)C(=O)/C=C/C3=CC=C(C=C3)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 63.29%
    Sweet 40.46%
    Vanilla 37.76%
    Spicy 27.4%
    Balsamic 26.11%
    Phenolic 23.92%
    Milky 22.4%
    Bitter 22.0%
    Savory 21.53%
    Creamy 20.05%

     

    Flavor
    Bitter 88.25%
    Odorless 33.17%
    Bland 31.04%
    Sweet-like 23.13%
    Cedarleaf 20.11%
    Lovage 19.68%
    Parsley 19.62%
    Nitrile 19.01%
    Ethyl benzoate 18.88%
    Heather 18.65%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.55 (neutral)

    Molecular weight
    448.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2737°C

    Melting point expt.

    • 110 - 112 °C

    Flash point

    • 281.36 ˚C est.

  • Synonyms

    • neosakuranin
    • (E)-1-[2-hydroxy-4-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
    • (E)-1-(2-hydroxy-4-methoxy-6-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
    • 31187-54-9
    • RefChem:165381
    • Chalconosakuranetin
    • CHEBI:173296
    • LMPK12120306
    • 31187-54-9

  • Applications

    Neosakuranin (CAS 31187-54-9) may be used as an intermediate or building block in organic synthesis, particularly for flavonoid-type derivatives; it can serve as a lead scaffold in medicinal chemistry and agrochemical research focused on natural-product–based candidates. The compound could be evaluated for fragrance or odorant applications and as a component or starting material in cosmetic formulations under applicable regulatory constraints. It may also find use as a specialty chemical in coatings, inks, or polymer processing where a natural-product–derived building block is desirable, depending on purity, formulation limits, and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.98
    methanol 71.02
    isopropanol 9.62
    water 0.39
    ethyl acetate 3.32
    n-propanol 22.3
    acetone 54.91
    n-butanol 8.25
    acetonitrile 5.65
    DMF 200.9
    toluene 0.44
    isobutanol 5.1
    1,4-dioxane 14.96
    methyl acetate 7.76
    THF 57.84
    2-butanone 19.86
    n-pentanol 2.83
    sec-butanol 6.78
    n-hexane 0.03
    ethylene glycol 56.37
    NMP 125.4
    cyclohexane 0.12
    DMSO 1034.8
    n-butyl acetate 0.54
    n-octanol 1.33
    chloroform 0.93
    n-propyl acetate 0.95
    acetic acid 113.18
    dichloromethane 1.1
    cyclohexanone 16.2
    propylene glycol 70.09
    isopropyl acetate 1.44
    DMAc 192.62
    2-ethoxyethanol 49.32
    isopentanol 2.92
    n-heptane 0.07
    ethyl formate 7.04
    1,2-dichloroethane 1.83
    n-hexanol 1.08
    2-methoxyethanol 188.97
    isobutyl acetate 0.33
    tetrachloromethane 0.2
    n-pentyl acetate 0.92
    transcutol 36.34
    n-heptanol 1.4
    ethylbenzene 0.14
    MIBK 2.36
    2-propoxyethanol 19.01
    tert-butanol 5.51
    MTBE 1.27
    2-butoxyethanol 9.32
    propionic acid 21.77
    o-xylene 0.32
    formic acid 141.01
    diethyl ether 2.35
    m-xylene 0.25
    p-xylene 0.16
    chlorobenzene 0.22
    dimethyl carbonate 11.07
    n-octane 0.04
    formamide 181.28
    cyclopentanone 44.72
    2-pentanone 9.16
    anisole 1.05
    cyclopentyl methyl ether 4.15
    gamma-butyrolactone 43.01
    1-methoxy-2-propanol 75.72
    pyridine 7.32
    3-pentanone 5.46
    furfural 23.61
    n-dodecane 0.03
    diethylene glycol 38.97
    diisopropyl ether 0.24
    tert-amyl alcohol 3.99
    acetylacetone 15.52
    n-hexadecane 0.04
    acetophenone 1.69
    methyl propionate 9.41
    isopentyl acetate 0.52
    trichloroethylene 3.28
    n-nonanol 1.38
    cyclohexanol 3.71
    benzyl alcohol 2.64
    2-ethylhexanol 0.43
    isooctanol 0.9
    dipropyl ether 1.03
    1,2-dichlorobenzene 0.23
    ethyl lactate 5.06
    propylene carbonate 6.71
    n-methylformamide 103.23
    2-pentanol 2.24
    n-pentane 0.07
    1-propoxy-2-propanol 8.7
    1-methoxy-2-propyl acetate 4.08
    2-(2-methoxypropoxy) propanol 10.65
    mesitylene 0.15
    ε-caprolactone 10.36
    p-cymene 0.12
    epichlorohydrin 25.92
    1,1,1-trichloroethane 0.52
    2-aminoethanol 76.38
    morpholine-4-carbaldehyde 72.18
    sulfolane 135.44
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 7.78
    n-hexyl acetate 1.38
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 14.44
    sec-butyl acetate 0.45
    tert-butyl acetate 1.7
    decalin 0.03
    glycerin 147.07
    diglyme 25.67
    acrylic acid 30.78
    isopropyl myristate 0.55
    n-butyric acid 12.25
    acetyl acetate 2.32
    di(2-ethylhexyl) phthalate 1.19
    ethyl propionate 1.43
    nitromethane 144.76
    1,2-diethoxyethane 2.72
    benzonitrile 0.9
    trioctyl phosphate 1.03
    1-bromopropane 0.59
    gamma-valerolactone 79.56
    n-decanol 0.97
    triethyl phosphate 1.02
    4-methyl-2-pentanol 0.76
    propionitrile 3.47
    vinylene carbonate 6.42
    1,1,2-trichlorotrifluoroethane 50.97
    DMS 2.32
    cumene 0.09
    2-octanol 0.66
    2-hexanone 1.93
    octyl acetate 1.08
    limonene 0.24
    1,2-dimethoxyethane 27.44
    ethyl orthosilicate 0.83
    tributyl phosphate 0.98
    diacetone alcohol 11.95
    N,N-dimethylaniline 0.88
    acrylonitrile 7.79
    aniline 2.35
    1,3-propanediol 62.67
    bromobenzene 0.13
    dibromomethane 0.55
    1,1,2,2-tetrachloroethane 2.91
    2-methyl-cyclohexyl acetate 0.86
    tetrabutyl urea 2.22
    diisobutyl methanol 0.31
    2-phenylethanol 1.33
    styrene 0.16
    dioctyl adipate 1.7
    dimethyl sulfate 32.65
    ethyl butyrate 0.9
    methyl lactate 31.99
    butyl lactate 3.01
    diethyl carbonate 0.77
    propanediol butyl ether 11.44
    triethyl orthoformate 1.2
    p-tert-butyltoluene 0.13
    methyl 4-tert-butylbenzoate 3.91
    morpholine 35.67
    tert-butylamine 0.96
    n-dodecanol 0.64
    dimethoxymethane 66.76
    ethylene carbonate 4.56
    cyrene 16.5
    2-ethoxyethyl acetate 2.63
    2-ethylhexyl acetate 0.31
    1,2,4-trichlorobenzene 0.49
    4-methylpyridine 2.76
    dibutyl ether 0.67
    2,6-dimethyl-4-heptanol 0.31
    DEF 14.06
    dimethyl isosorbide 13.82
    tetrachloroethylene 2.05
    eugenol 4.57
    triacetin 4.16
    span 80 7.55
    1,4-butanediol 14.0
    1,1-dichloroethane 0.72
    2-methyl-1-pentanol 1.29
    methyl formate 56.3
    2-methyl-1-butanol 3.47
    n-decane 0.06
    butyronitrile 2.03
    3,7-dimethyl-1-octanol 0.78
    1-chlorooctane 0.25
    1-chlorotetradecane 0.11
    n-nonane 0.06
    undecane 0.05
    tert-butylcyclohexane 0.02
    cyclooctane 0.05
    cyclopentanol 10.11
    tetrahydropyran 6.09
    tert-amyl methyl ether 1.36
    2,5,8-trioxanonane 19.6
    1-hexene 0.13
    2-isopropoxyethanol 11.27
    2,2,2-trifluoroethanol 29.22
    methyl butyrate 2.26

    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