Npc79316

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  • Identifiers

    CAS number
    78281-02-4

    Molecular formula
    C27H32O16

    SMILES
    C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 71.01%
    Sweet 38.11%
    Vanilla 22.02%
    Caramellic 21.77%
    Spicy 20.93%
    Bitter 20.86%
    Savory 20.84%
    Burnt 18.75%
    Milky 18.74%
    Phenolic 15.56%

     

    Flavor
    Bitter 82.18%
    Odorless 36.5%
    Bland 26.77%
    Sweet-like 25.4%
    Very mild 23.2%
    Cedarleaf 19.72%
    Nitrile 19.3%
    Fenugreek 19.02%
    Leaves 18.92%
    Lovage 18.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -3.5

    pKa est.
    2.55 (strong acid)

    Molecular weight
    612.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    5544°C

    Flash point

    • 341.32 ˚C est.

  • Synonyms

    • RefChem:1093275
    • Npc79316
    • Hydroxysafflor Yellow A
    • Safflomin A
    • 78281-02-4
    • HSYA
    • HI7O919OYZ
    • (6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
    • C27H32O16
    • 146087-19-6
    • 2,4-Di-b-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)-2,5-cyclohexadien-1-one
    • Hydroxy safflor yellow A
    • MFCD08435942
    • 3,4,5-trihydroxy-2-((E)-3-(4-hydroxyphenyl)acryloyl)-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)cyclohexa-2,5-dien-1-one
    • UNII-HI7O919OYZ
    • SCHEMBL21315816
    • HY-N0567R
    • CHEBI:139030
    • DTXSID801031226
    • GLXC-13517
    • GLXC-20072
    • Hydroxysafflor yellow A (Standard)
    • HY-N0567
    • MSK40276
    • s9061
    • AKOS037514823
    • CCG-270235
    • CCG-270236
    • CS-4544
    • EBC-511280
    • OH08134
    • (6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohex-4-ene-1,3-dione
    • 2,5-Cyclohexadien-1-one, 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-
    • PD087332
    • 281H024
    • 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)]-2,5-cyclohexadien-1-one
    • 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-prop-2-en-1-yl)]cyclohexa-2,5-dien-1-one
    • 2,5-CYCLOHEXADIEN-1-ONE, 2,4-DI-.BETA.-D-GLUCOPYRANOSYL-3,4,5-TRIHYDROXY-6-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)-
    • 3,4,5-TRIHYDROXY-2-[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-6-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]CYCLOHEXA-2,5-DIEN-1-ONE
    • 78281-02-4

  • Applications

    Npc79316 (CAS 78281-02-4) is typically used as an organic chemical intermediate and processing aid in industrial manufacturing; it may function as a solvent or carrier in formulations and as a stabilizer or chelating agent in polymer, coating, and adhesive systems. In coatings and inks, it can act as a processing additive to improve flow and cure characteristics. The substance is also evaluated for fragrance-related applications as a fixative or odorant in perfumery, and as a formulation intermediate in cosmetics/personal care; it may also appear in cleaning formulations as a solvent or scavenger, all under local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20.22
    methanol 66.52
    isopropanol 4.37
    water 1.31
    ethyl acetate 1.51
    n-propanol 8.32
    acetone 6.61
    n-butanol 3.44
    acetonitrile 1.52
    DMF 67.19
    toluene 0.3
    isobutanol 1.88
    1,4-dioxane 7.09
    methyl acetate 2.62
    THF 14.9
    2-butanone 4.11
    n-pentanol 1.24
    sec-butanol 2.55
    n-hexane 0.03
    ethylene glycol 34.15
    NMP 55.28
    cyclohexane 0.08
    DMSO 95.18
    n-butyl acetate 0.33
    n-octanol 0.5
    chloroform 0.56
    n-propyl acetate 0.47
    acetic acid 32.19
    dichloromethane 0.82
    cyclohexanone 4.12
    propylene glycol 30.21
    isopropyl acetate 0.58
    DMAc 51.43
    2-ethoxyethanol 15.24
    isopentanol 0.95
    n-heptane 0.04
    ethyl formate 3.15
    1,2-dichloroethane 0.78
    n-hexanol 0.63
    2-methoxyethanol 60.92
    isobutyl acetate 0.12
    tetrachloromethane 0.17
    n-pentyl acetate 0.48
    transcutol 8.6
    n-heptanol 0.74
    ethylbenzene 0.09
    MIBK 0.55
    2-propoxyethanol 7.81
    tert-butanol 1.34
    MTBE 0.46
    2-butoxyethanol 4.42
    propionic acid 7.67
    o-xylene 0.19
    formic acid 82.75
    diethyl ether 1.37
    m-xylene 0.14
    p-xylene 0.08
    chlorobenzene 0.12
    dimethyl carbonate 4.6
    n-octane 0.03
    formamide 70.61
    cyclopentanone 9.24
    2-pentanone 2.12
    anisole 0.37
    cyclopentyl methyl ether 1.87
    gamma-butyrolactone 12.6
    1-methoxy-2-propanol 24.26
    pyridine 3.93
    3-pentanone 1.57
    furfural 9.12
    n-dodecane 0.01
    diethylene glycol 15.75
    diisopropyl ether 0.11
    tert-amyl alcohol 1.2
    acetylacetone 2.86
    n-hexadecane 0.01
    acetophenone 0.55
    methyl propionate 3.56
    isopentyl acetate 0.19
    trichloroethylene 1.14
    n-nonanol 0.49
    cyclohexanol 1.52
    benzyl alcohol 1.01
    2-ethylhexanol 0.19
    isooctanol 0.34
    dipropyl ether 0.51
    1,2-dichlorobenzene 0.09
    ethyl lactate 1.82
    propylene carbonate 2.66
    n-methylformamide 38.7
    2-pentanol 1.01
    n-pentane 0.07
    1-propoxy-2-propanol 3.35
    1-methoxy-2-propyl acetate 1.49
    2-(2-methoxypropoxy) propanol 2.43
    mesitylene 0.07
    ε-caprolactone 3.84
    p-cymene 0.05
    epichlorohydrin 7.4
    1,1,1-trichloroethane 0.16
    2-aminoethanol 34.17
    morpholine-4-carbaldehyde 35.8
    sulfolane 27.89
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.04
    n-hexyl acetate 0.49
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.08
    sec-butyl acetate 0.2
    tert-butyl acetate 0.46
    decalin 0.01
    glycerin 66.22
    diglyme 6.8
    acrylic acid 12.33
    isopropyl myristate 0.13
    n-butyric acid 4.38
    acetyl acetate 0.79
    di(2-ethylhexyl) phthalate 0.27
    ethyl propionate 0.62
    nitromethane 26.57
    1,2-diethoxyethane 0.98
    benzonitrile 0.3
    trioctyl phosphate 0.27
    1-bromopropane 0.32
    gamma-valerolactone 25.92
    n-decanol 0.31
    triethyl phosphate 0.27
    4-methyl-2-pentanol 0.27
    propionitrile 1.17
    vinylene carbonate 2.79
    1,1,2-trichlorotrifluoroethane 16.25
    DMS 0.8
    cumene 0.04
    2-octanol 0.31
    2-hexanone 0.56
    octyl acetate 0.3
    limonene 0.1
    1,2-dimethoxyethane 8.43
    ethyl orthosilicate 0.24
    tributyl phosphate 0.21
    diacetone alcohol 2.67
    N,N-dimethylaniline 0.34
    acrylonitrile 2.55
    aniline 1.17
    1,3-propanediol 25.78
    bromobenzene 0.06
    dibromomethane 0.37
    1,1,2,2-tetrachloroethane 1.04
    2-methyl-cyclohexyl acetate 0.23
    tetrabutyl urea 0.51
    diisobutyl methanol 0.09
    2-phenylethanol 0.56
    styrene 0.09
    dioctyl adipate 0.34
    dimethyl sulfate 8.93
    ethyl butyrate 0.39
    methyl lactate 11.61
    butyl lactate 1.28
    diethyl carbonate 0.25
    propanediol butyl ether 5.08
    triethyl orthoformate 0.41
    p-tert-butyltoluene 0.05
    methyl 4-tert-butylbenzoate 0.94
    morpholine 15.28
    tert-butylamine 0.35
    n-dodecanol 0.2
    dimethoxymethane 22.5
    ethylene carbonate 2.01
    cyrene 5.79
    2-ethoxyethyl acetate 1.29
    2-ethylhexyl acetate 0.14
    1,2,4-trichlorobenzene 0.17
    4-methylpyridine 1.43
    dibutyl ether 0.21
    2,6-dimethyl-4-heptanol 0.09
    DEF 5.61
    dimethyl isosorbide 2.99
    tetrachloroethylene 1.01
    eugenol 1.33
    triacetin 1.03
    span 80 2.49
    1,4-butanediol 6.39
    1,1-dichloroethane 0.31
    2-methyl-1-pentanol 0.45
    methyl formate 22.2
    2-methyl-1-butanol 1.25
    n-decane 0.03
    butyronitrile 0.72
    3,7-dimethyl-1-octanol 0.18
    1-chlorooctane 0.1
    1-chlorotetradecane 0.03
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 3.58
    tetrahydropyran 2.73
    tert-amyl methyl ether 0.54
    2,5,8-trioxanonane 4.62
    1-hexene 0.1
    2-isopropoxyethanol 3.47
    2,2,2-trifluoroethanol 11.64
    methyl butyrate 0.94

    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