Neocarlinoside

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  • Identifiers

    CAS number
    83151-89-7

    Molecular formula
    C26H28O15

    SMILES
    C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 77.76%
    Phenolic 30.33%
    Vanilla 27.88%
    Sweet 23.53%
    Burnt 22.99%
    Smoky 20.76%
    Savory 19.54%
    Bitter 19.3%
    Milky 19.04%
    Caramellic 18.13%

     

    Flavor
    Bitter 77.48%
    Odorless 38.14%
    Bland 30.42%
    Sweet-like 27.88%
    Very mild 20.36%
    Cedarleaf 19.68%
    Very slight 19.23%
    Eugenol 19.17%
    Nitrile 18.83%
    Fenugreek 18.82%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -2.5

    pKa est.
    5.7 (weak acid)

    Molecular weight
    580.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    5702°C

    Flash point

    • 351.12 ˚C est.

  • Synonyms

    • Neocarlinoside
    • 83151-89-7
    • CHEBI:7500
    • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
    • DTXSID20331883
    • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one
    • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-8-((2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)chromen-4-one
    • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)-8-((2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)chromen-4-one
    • 8-Arabinopyranosyl-6-glucopyranosylluteolin
    • RefChem:165127
    • 8-b-L-Arabinopyranosyl-6-b-D-glucopyranosyl-3',4',5,7-tetrahydroxyflavone
    • DTXCID70282977
    • 8-b-L-Arabinopyranosyl-2-(3,4-dihydroxyphenyl)-6-b-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one, 9CI
    • C10109
    • AC1L9D3K
    • SCHEMBL29687835
    • Q27107512
    • 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-1-benzopyran-4-one
    • 83151-89-7

  • Applications

    Neocarlinoside (CAS number: 83151-89-7) is a natural glycoside that is typically used as an intermediate or building block in organic synthesis, enabling access to related glycosides and aglycones. In industry, it is commonly evaluated as a fragrance/odorant precursor and as a flavor precursor in formulated products; it may also be explored for cosmetics/personal care as a glycoside-based aroma component, and for pharmaceutical or agrochemical research as a lead scaffold in glycoside chemistry; and it can serve as a specialty reagent in research and development for library synthesis and related applications, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.01
    methanol 42.33
    isopropanol 2.71
    water 0.32
    ethyl acetate 0.27
    n-propanol 6.2
    acetone 1.67
    n-butanol 1.76
    acetonitrile 0.29
    DMF 40.85
    toluene 0.04
    isobutanol 0.97
    1,4-dioxane 4.18
    methyl acetate 0.71
    THF 6.98
    2-butanone 1.49
    n-pentanol 0.63
    sec-butanol 1.57
    n-hexane 0.0
    ethylene glycol 39.97
    NMP 28.77
    cyclohexane 0.01
    DMSO 56.47
    n-butyl acetate 0.12
    n-octanol 0.34
    chloroform 0.04
    n-propyl acetate 0.14
    acetic acid 20.6
    dichloromethane 0.07
    cyclohexanone 1.28
    propylene glycol 37.57
    isopropyl acetate 0.11
    DMAc 24.06
    2-ethoxyethanol 16.42
    isopentanol 0.4
    n-heptane 0.01
    ethyl formate 1.0
    1,2-dichloroethane 0.1
    n-hexanol 0.26
    2-methoxyethanol 79.68
    isobutyl acetate 0.04
    tetrachloromethane 0.01
    n-pentyl acetate 0.24
    transcutol 11.02
    n-heptanol 0.43
    ethylbenzene 0.01
    MIBK 0.12
    2-propoxyethanol 6.38
    tert-butanol 0.58
    MTBE 0.13
    2-butoxyethanol 4.16
    propionic acid 3.99
    o-xylene 0.02
    formic acid 70.15
    diethyl ether 0.35
    m-xylene 0.02
    p-xylene 0.01
    chlorobenzene 0.01
    dimethyl carbonate 0.99
    n-octane 0.01
    formamide 51.54
    cyclopentanone 3.52
    2-pentanone 0.53
    anisole 0.07
    cyclopentyl methyl ether 0.46
    gamma-butyrolactone 5.15
    1-methoxy-2-propanol 25.94
    pyridine 1.22
    3-pentanone 0.32
    furfural 4.13
    n-dodecane 0.0
    diethylene glycol 16.79
    diisopropyl ether 0.02
    tert-amyl alcohol 0.56
    acetylacetone 0.72
    n-hexadecane 0.0
    acetophenone 0.13
    methyl propionate 0.87
    isopentyl acetate 0.07
    trichloroethylene 0.13
    n-nonanol 0.34
    cyclohexanol 0.52
    benzyl alcohol 0.34
    2-ethylhexanol 0.07
    isooctanol 0.18
    dipropyl ether 0.17
    1,2-dichlorobenzene 0.01
    ethyl lactate 0.8
    propylene carbonate 0.71
    n-methylformamide 22.99
    2-pentanol 0.39
    n-pentane 0.01
    1-propoxy-2-propanol 2.75
    1-methoxy-2-propyl acetate 0.66
    2-(2-methoxypropoxy) propanol 2.32
    mesitylene 0.01
    ε-caprolactone 1.52
    p-cymene 0.01
    epichlorohydrin 2.77
    1,1,1-trichloroethane 0.01
    2-aminoethanol 41.59
    morpholine-4-carbaldehyde 30.37
    sulfolane 12.81
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.1
    n-hexyl acetate 0.26
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.67
    sec-butyl acetate 0.05
    tert-butyl acetate 0.1
    decalin 0.0
    glycerin 88.2
    diglyme 6.94
    acrylic acid 6.52
    isopropyl myristate 0.06
    n-butyric acid 1.77
    acetyl acetate 0.13
    di(2-ethylhexyl) phthalate 0.14
    ethyl propionate 0.13
    nitromethane 11.95
    1,2-diethoxyethane 0.54
    benzonitrile 0.07
    trioctyl phosphate 0.14
    1-bromopropane 0.04
    gamma-valerolactone 18.08
    n-decanol 0.21
    triethyl phosphate 0.09
    4-methyl-2-pentanol 0.08
    propionitrile 0.25
    vinylene carbonate 0.68
    1,1,2-trichlorotrifluoroethane 9.67
    DMS 0.28
    cumene 0.01
    2-octanol 0.17
    2-hexanone 0.2
    octyl acetate 0.17
    limonene 0.02
    1,2-dimethoxyethane 5.76
    ethyl orthosilicate 0.07
    tributyl phosphate 0.1
    diacetone alcohol 1.26
    N,N-dimethylaniline 0.07
    acrylonitrile 0.62
    aniline 0.23
    1,3-propanediol 30.0
    bromobenzene 0.0
    dibromomethane 0.03
    1,1,2,2-tetrachloroethane 0.13
    2-methyl-cyclohexyl acetate 0.07
    tetrabutyl urea 0.29
    diisobutyl methanol 0.03
    2-phenylethanol 0.17
    styrene 0.01
    dioctyl adipate 0.19
    dimethyl sulfate 2.5
    ethyl butyrate 0.11
    methyl lactate 5.76
    butyl lactate 0.93
    diethyl carbonate 0.07
    propanediol butyl ether 6.32
    triethyl orthoformate 0.16
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.42
    morpholine 12.17
    tert-butylamine 0.11
    n-dodecanol 0.12
    dimethoxymethane 10.19
    ethylene carbonate 0.46
    cyrene 4.02
    2-ethoxyethyl acetate 0.73
    2-ethylhexyl acetate 0.05
    1,2,4-trichlorobenzene 0.02
    4-methylpyridine 0.31
    dibutyl ether 0.11
    2,6-dimethyl-4-heptanol 0.03
    DEF 1.9
    dimethyl isosorbide 1.91
    tetrachloroethylene 0.12
    eugenol 0.75
    triacetin 0.59
    span 80 2.7
    1,4-butanediol 5.81
    1,1-dichloroethane 0.03
    2-methyl-1-pentanol 0.19
    methyl formate 10.47
    2-methyl-1-butanol 0.58
    n-decane 0.01
    butyronitrile 0.15
    3,7-dimethyl-1-octanol 0.1
    1-chlorooctane 0.03
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 1.61
    tetrahydropyran 1.04
    tert-amyl methyl ether 0.15
    2,5,8-trioxanonane 4.59
    1-hexene 0.02
    2-isopropoxyethanol 2.84
    2,2,2-trifluoroethanol 4.85
    methyl butyrate 0.26

    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