Picein

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  • Identifiers

    CAS number
    530-14-3

    Molecular formula
    C14H18O7

    SMILES
    CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 56.81%
    Vanilla 52.24%
    Odorless 48.61%
    Creamy 31.1%
    Milky 26.73%
    Caramellic 25.64%
    Balsamic 25.43%
    Powdery 25.21%
    Phenolic 23.4%
    Spicy 23.07%

     

    Flavor
    Bitter 70.13%
    Sweet 51.85%
    Odorless 30.64%
    Vanilla 28.32%
    Sweet-like 25.52%
    Bland 22.02%
    Very mild 20.86%
    Naphthalic 20.71%
    Fenugreek 20.6%
    Very slight 20.3%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.7

    pKa est.
    6.69 (neutral)

    Molecular weight
    298.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1210°C

    Flash point

    • 231.09 ˚C est.

  • Synonyms

    • Picein
    • 530-14-3
    • 2H3ACT49CQ
    • 1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
    • DTXSID201031535
    • 1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]ethanone
    • 1-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethanone
    • beta-Glucopyrane-4-oxyacetophenone
    • 1-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxyphenyl)ethanone
    • RefChem:174133
    • DTXCID701516552
    • 208-473-7
    • Ameliaroside
    • L-picein
    • Salinigrin
    • Piceoside
    • Salicinerein
    • p-Hydroxyacetophenone-D-glucoside
    • 4-ACETYLPHENYL BETA-D-GLUCOPYRANOSIDE
    • MFCD00016916
    • 1192351-89-5
    • 4-Acetylphenyl-b-D-glucopyranoside
    • 1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one
    • 4-Acetylphenyl b-D-Glucopyranoside
    • 1-(4-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)ethanone
    • 4-Acetylphenyl |A-D-Glucopyranoside
    • Ethanone, 1-[4-(.beta.-D-glucopyranosyloxy)phenyl]-
    • UNII-2H3ACT49CQ
    • ETHANONE, 1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-
    • Piccin
    • 1-[4-(beta-D-Glucopyranosyloxy)phenyl]ethanone
    • EINECS 208-473-7
    • PICEIN [MI]
    • Picein, analytical standard
    • MLS002472970
    • SCHEMBL467772
    • CHEBI:8199
    • orb1297077
    • CHEMBL1512620
    • HMS2192O04
    • p-Acetylphenyl-.beta.-D-glucoside
    • 4-Acetylphenyl ?-D-Glucopyranoside
    • 4-Acetylphenyl-?-D-glucopyranoside
    • HY-N8698
    • AKOS027446727
    • 4-Acetylphenyl beta -D-Glucopyranoside
    • EBC-616767
    • FS-6834
    • MA04949
    • NCGC00247461-01
    • NCGC00247461-02
    • SMR001397077
    • CS-0148944
    • NS00042936
    • 4-ACETYLPHENYL .BETA.-D-GLUCOPYRANOSIDE
    • G77433
    • p-hydroxyacetophenone-4-O-beta-D-glucopyranoside
    • 1-(4-(beta-D-Glucopyranosyloxy)phenyl)ethan-1-one
    • Q7190609
    • 1194723-63-1
    • 530-14-3

  • Applications

    Picein (CAS 530-14-3) is a plant-derived dihydrochalcone glycoside, regarded as an intermediate and building block for the synthesis of polyphenol derivatives. In industry, it is typically studied for applications in cosmetics and personal care, and as a botanical extract component for fragrance; it is also used as an analytical reference standard in plant analysis and as a basis for synthesizing dihydrochalcone derivatives. Additionally, picein is considered for applications in materials and plastics and is studied in agricultural/plant biochemistry as a chemical intermediate for natural product development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.77
    methanol 60.73
    isopropanol 8.23
    water 26.24
    ethyl acetate 3.26
    n-propanol 8.5
    acetone 9.42
    n-butanol 16.78
    acetonitrile 4.17
    DMF 154.53
    toluene 1.34
    isobutanol 2.97
    1,4-dioxane 22.62
    methyl acetate 2.29
    THF 37.92
    2-butanone 3.51
    n-pentanol 3.03
    sec-butanol 5.48
    n-hexane 0.13
    ethylene glycol 100.63
    NMP 57.56
    cyclohexane 0.89
    DMSO 658.43
    n-butyl acetate 0.72
    n-octanol 3.18
    chloroform 0.41
    n-propyl acetate 0.95
    acetic acid 68.76
    dichloromethane 0.51
    cyclohexanone 9.95
    propylene glycol 52.58
    isopropyl acetate 2.07
    DMAc 147.41
    2-ethoxyethanol 63.88
    isopentanol 6.99
    n-heptane 0.52
    ethyl formate 3.87
    1,2-dichloroethane 1.03
    n-hexanol 2.59
    2-methoxyethanol 189.15
    isobutyl acetate 0.51
    tetrachloromethane 0.19
    n-pentyl acetate 1.45
    transcutol 89.9
    n-heptanol 3.61
    ethylbenzene 0.58
    MIBK 3.37
    2-propoxyethanol 23.99
    tert-butanol 9.8
    MTBE 1.96
    2-butoxyethanol 14.64
    propionic acid 8.76
    o-xylene 1.48
    formic acid 267.02
    diethyl ether 3.71
    m-xylene 1.09
    p-xylene 0.61
    chlorobenzene 0.39
    dimethyl carbonate 9.06
    n-octane 0.33
    formamide 286.03
    cyclopentanone 14.75
    2-pentanone 5.84
    anisole 2.62
    cyclopentyl methyl ether 9.36
    gamma-butyrolactone 19.84
    1-methoxy-2-propanol 90.65
    pyridine 6.83
    3-pentanone 3.59
    furfural 22.46
    n-dodecane 0.22
    diethylene glycol 69.25
    diisopropyl ether 0.89
    tert-amyl alcohol 6.79
    acetylacetone 12.32
    n-hexadecane 0.25
    acetophenone 3.93
    methyl propionate 5.74
    isopentyl acetate 0.96
    trichloroethylene 1.52
    n-nonanol 3.48
    cyclohexanol 11.22
    benzyl alcohol 5.88
    2-ethylhexanol 1.47
    isooctanol 2.7
    dipropyl ether 2.96
    1,2-dichlorobenzene 0.54
    ethyl lactate 6.51
    propylene carbonate 5.81
    n-methylformamide 55.88
    2-pentanol 5.49
    n-pentane 0.24
    1-propoxy-2-propanol 12.45
    1-methoxy-2-propyl acetate 5.34
    2-(2-methoxypropoxy) propanol 18.69
    mesitylene 0.82
    ε-caprolactone 8.58
    p-cymene 0.67
    epichlorohydrin 13.08
    1,1,1-trichloroethane 0.3
    2-aminoethanol 74.94
    morpholine-4-carbaldehyde 78.07
    sulfolane 64.83
    2,2,4-trimethylpentane 0.13
    2-methyltetrahydrofuran 8.49
    n-hexyl acetate 2.57
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 27.04
    sec-butyl acetate 0.74
    tert-butyl acetate 3.21
    decalin 0.18
    glycerin 162.04
    diglyme 49.41
    acrylic acid 17.36
    isopropyl myristate 1.44
    n-butyric acid 11.44
    acetyl acetate 3.34
    di(2-ethylhexyl) phthalate 2.75
    ethyl propionate 1.61
    nitromethane 68.94
    1,2-diethoxyethane 6.81
    benzonitrile 1.74
    trioctyl phosphate 2.11
    1-bromopropane 0.45
    gamma-valerolactone 39.12
    n-decanol 2.74
    triethyl phosphate 2.21
    4-methyl-2-pentanol 2.34
    propionitrile 1.95
    vinylene carbonate 5.71
    1,1,2-trichlorotrifluoroethane 35.11
    DMS 3.67
    cumene 0.44
    2-octanol 2.02
    2-hexanone 1.49
    octyl acetate 2.12
    limonene 1.17
    1,2-dimethoxyethane 41.2
    ethyl orthosilicate 2.13
    tributyl phosphate 1.97
    diacetone alcohol 16.32
    N,N-dimethylaniline 3.32
    acrylonitrile 4.0
    aniline 4.46
    1,3-propanediol 103.0
    bromobenzene 0.27
    dibromomethane 0.32
    1,1,2,2-tetrachloroethane 1.93
    2-methyl-cyclohexyl acetate 2.03
    tetrabutyl urea 4.32
    diisobutyl methanol 1.49
    2-phenylethanol 3.69
    styrene 0.56
    dioctyl adipate 3.28
    dimethyl sulfate 25.28
    ethyl butyrate 1.44
    methyl lactate 26.37
    butyl lactate 4.24
    diethyl carbonate 1.36
    propanediol butyl ether 17.98
    triethyl orthoformate 2.52
    p-tert-butyltoluene 0.71
    methyl 4-tert-butylbenzoate 8.06
    morpholine 37.65
    tert-butylamine 2.4
    n-dodecanol 2.1
    dimethoxymethane 55.13
    ethylene carbonate 4.39
    cyrene 24.37
    2-ethoxyethyl acetate 3.96
    2-ethylhexyl acetate 0.69
    1,2,4-trichlorobenzene 0.93
    4-methylpyridine 3.86
    dibutyl ether 2.2
    2,6-dimethyl-4-heptanol 1.49
    DEF 21.1
    dimethyl isosorbide 23.66
    tetrachloroethylene 1.75
    eugenol 10.14
    triacetin 7.02
    span 80 12.81
    1,4-butanediol 24.27
    1,1-dichloroethane 0.26
    2-methyl-1-pentanol 2.46
    methyl formate 31.65
    2-methyl-1-butanol 5.29
    n-decane 0.42
    butyronitrile 2.56
    3,7-dimethyl-1-octanol 2.38
    1-chlorooctane 0.86
    1-chlorotetradecane 0.42
    n-nonane 0.38
    undecane 0.29
    tert-butylcyclohexane 0.1
    cyclooctane 0.43
    cyclopentanol 9.57
    tetrahydropyran 9.33
    tert-amyl methyl ether 2.85
    2,5,8-trioxanonane 42.41
    1-hexene 0.34
    2-isopropoxyethanol 18.74
    2,2,2-trifluoroethanol 28.4
    methyl butyrate 2.17

    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