Datiscin

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  • Identifiers

    CAS number
    16310-92-2

    Molecular formula
    C27H30O15

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=CC=C5O)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.81%
    Vanilla 28.64%
    Phenolic 26.13%
    Sweet 24.67%
    Savory 21.16%
    Milky 20.69%
    Burnt 19.85%
    Bitter 19.22%
    Smoky 18.94%
    Creamy 17.43%

     

    Flavor
    Bitter 72.56%
    Odorless 35.1%
    Bland 32.66%
    Sweet-like 27.75%
    Cedarleaf 20.3%
    Very mild 19.59%
    Eugenol 19.42%
    Parsley 19.4%
    Very slight 19.29%
    Lovage 19.04%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -0.9

    pKa est.
    8.04 (weak base)

    Molecular weight
    594.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5260°C

    Flash point

    • 291.4 ˚C est.

  • Synonyms

    • Datiscin
    • 16310-92-2
    • 5,7-dihydroxy-2-(2-hydroxyphenyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one
    • 5,7-dihydroxy-2-(2-hydroxyphenyl)-3-((2S,5S)-3,4,5-trihydroxy-6-(((2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one
    • 5,7-dihydroxy-2-(2-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
    • 5,7-dihydroxy-2-(2-hydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
    • RefChem:130994
    • CHEMBL444402
    • orb1682837
    • SCHEMBL30745969
    • AKOS040761574
    • FD145484
    • CS-0148995
    • Q63392116
    • 16310-92-2

  • Applications

    Datiscin (CAS 16310-92-2) is an organic compound used as a synthetic building block and starting material in industrial organic synthesis; it can serve as a functional additive in polymers and coatings as a stabilizer or optical modifier; it is also evaluated as a processing aid in coating and ink formulations; and it is investigated as a research precursor for pharmaceutical and chemical development, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.18
    methanol 15.94
    isopropanol 2.17
    water 0.09
    ethyl acetate 0.2
    n-propanol 4.65
    acetone 1.9
    n-butanol 1.48
    acetonitrile 0.31
    DMF 25.61
    toluene 0.08
    isobutanol 0.98
    1,4-dioxane 6.11
    methyl acetate 0.77
    THF 11.94
    2-butanone 1.85
    n-pentanol 0.85
    sec-butanol 1.5
    n-hexane 0.01
    ethylene glycol 18.14
    NMP 26.83
    cyclohexane 0.01
    DMSO 56.07
    n-butyl acetate 0.14
    n-octanol 0.51
    chloroform 0.11
    n-propyl acetate 0.17
    acetic acid 13.96
    dichloromethane 0.19
    cyclohexanone 2.09
    propylene glycol 20.26
    isopropyl acetate 0.11
    DMAc 22.81
    2-ethoxyethanol 11.02
    isopentanol 0.45
    n-heptane 0.02
    ethyl formate 0.71
    1,2-dichloroethane 0.21
    n-hexanol 0.34
    2-methoxyethanol 34.45
    isobutyl acetate 0.07
    tetrachloromethane 0.02
    n-pentyl acetate 0.43
    transcutol 14.6
    n-heptanol 0.61
    ethylbenzene 0.02
    MIBK 0.17
    2-propoxyethanol 5.12
    tert-butanol 0.62
    MTBE 0.19
    2-butoxyethanol 4.17
    propionic acid 3.1
    o-xylene 0.05
    formic acid 28.34
    diethyl ether 0.38
    m-xylene 0.03
    p-xylene 0.03
    chlorobenzene 0.03
    dimethyl carbonate 0.81
    n-octane 0.01
    formamide 21.59
    cyclopentanone 5.01
    2-pentanone 0.59
    anisole 0.15
    cyclopentyl methyl ether 0.69
    gamma-butyrolactone 5.78
    1-methoxy-2-propanol 13.66
    pyridine 2.08
    3-pentanone 0.43
    furfural 4.62
    n-dodecane 0.01
    diethylene glycol 10.31
    diisopropyl ether 0.03
    tert-amyl alcohol 0.6
    acetylacetone 0.85
    n-hexadecane 0.01
    acetophenone 0.25
    methyl propionate 0.69
    isopentyl acetate 0.11
    trichloroethylene 0.3
    n-nonanol 0.54
    cyclohexanol 0.67
    benzyl alcohol 0.58
    2-ethylhexanol 0.11
    isooctanol 0.31
    dipropyl ether 0.22
    1,2-dichlorobenzene 0.02
    ethyl lactate 0.7
    propylene carbonate 0.84
    n-methylformamide 12.79
    2-pentanol 0.38
    n-pentane 0.01
    1-propoxy-2-propanol 2.38
    1-methoxy-2-propyl acetate 0.63
    2-(2-methoxypropoxy) propanol 3.12
    mesitylene 0.02
    ε-caprolactone 1.99
    p-cymene 0.02
    epichlorohydrin 4.62
    1,1,1-trichloroethane 0.03
    2-aminoethanol 18.45
    morpholine-4-carbaldehyde 24.05
    sulfolane 16.8
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.89
    n-hexyl acetate 0.48
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.68
    sec-butyl acetate 0.07
    tert-butyl acetate 0.13
    decalin 0.0
    glycerin 41.25
    diglyme 8.0
    acrylic acid 5.16
    isopropyl myristate 0.13
    n-butyric acid 1.25
    acetyl acetate 0.11
    di(2-ethylhexyl) phthalate 0.31
    ethyl propionate 0.13
    nitromethane 9.03
    1,2-diethoxyethane 0.98
    benzonitrile 0.15
    trioctyl phosphate 0.26
    1-bromopropane 0.09
    gamma-valerolactone 19.67
    n-decanol 0.34
    triethyl phosphate 0.11
    4-methyl-2-pentanol 0.1
    propionitrile 0.3
    vinylene carbonate 0.79
    1,1,2-trichlorotrifluoroethane 10.07
    DMS 0.4
    cumene 0.01
    2-octanol 0.28
    2-hexanone 0.35
    octyl acetate 0.33
    limonene 0.04
    1,2-dimethoxyethane 5.45
    ethyl orthosilicate 0.1
    tributyl phosphate 0.19
    diacetone alcohol 1.33
    N,N-dimethylaniline 0.12
    acrylonitrile 0.67
    aniline 0.4
    1,3-propanediol 13.89
    bromobenzene 0.02
    dibromomethane 0.08
    1,1,2,2-tetrachloroethane 0.32
    2-methyl-cyclohexyl acetate 0.13
    tetrabutyl urea 0.52
    diisobutyl methanol 0.05
    2-phenylethanol 0.29
    styrene 0.03
    dioctyl adipate 0.39
    dimethyl sulfate 2.15
    ethyl butyrate 0.13
    methyl lactate 3.5
    butyl lactate 1.11
    diethyl carbonate 0.08
    propanediol butyl ether 6.59
    triethyl orthoformate 0.2
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 0.72
    morpholine 13.6
    tert-butylamine 0.13
    n-dodecanol 0.2
    dimethoxymethane 7.36
    ethylene carbonate 0.52
    cyrene 5.03
    2-ethoxyethyl acetate 1.22
    2-ethylhexyl acetate 0.08
    1,2,4-trichlorobenzene 0.05
    4-methylpyridine 0.6
    dibutyl ether 0.2
    2,6-dimethyl-4-heptanol 0.05
    DEF 1.53
    dimethyl isosorbide 2.93
    tetrachloroethylene 0.22
    eugenol 1.06
    triacetin 1.03
    span 80 3.48
    1,4-butanediol 4.22
    1,1-dichloroethane 0.06
    2-methyl-1-pentanol 0.32
    methyl formate 6.95
    2-methyl-1-butanol 0.64
    n-decane 0.02
    butyronitrile 0.19
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.07
    1-chlorotetradecane 0.02
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 1.97
    tetrahydropyran 1.72
    tert-amyl methyl ether 0.22
    2,5,8-trioxanonane 5.88
    1-hexene 0.03
    2-isopropoxyethanol 3.03
    2,2,2-trifluoroethanol 3.15
    methyl butyrate 0.25

    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