Ascorbyl nicotinate

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  • Identifiers

    CAS number
    81489-64-7

    Molecular formula
    C12H11NO7

    SMILES
    C1=CC(=CN=C1)C(=O)OC2=C(C(=O)O[C@@H]2[C@H](CO)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 64.0%
    Caramellic 36.78%
    Burnt 24.86%
    Sweet 24.52%
    Buttery 21.84%
    Roasted 20.84%
    Savory 20.68%
    Milky 20.47%
    Nutty 20.08%
    Clean 18.73%

     

    Flavor
    Bitter 57.4%
    Odorless 43.37%
    Very mild 34.55%
    Bland 30.75%
    Sweet-like 23.68%
    Seedy 19.57%
    Cotton candy 19.36%
    Extremely sweet 19.26%
    Yeast 19.24%
    Fenugreek 19.07%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.1

    pKa est.
    4.21 (weak acid)

    Molecular weight
    281.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    677°C

    Flash point

    • 268.92 ˚C est.

  • Synonyms

    • Ascorbyl nicotinate
    • 81489-64-7
    • COS-CB3
    • UNII-6A4QE4GR0Z
    • Ascorbyl nicotinate [INCI]
    • 6A4QE4GR0Z
    • L-Ascorbic acid, 3-(3-pyridinecarboxylate)
    • [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] Pyridine-3-carboxylate
    • (R)-2-((S)-1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl nicotinate
    • orb1986492
    • SCHEMBL6940734
    • AKOS040750590
    • Q27264400
    • 81489-64-7

  • Applications

    Ascorbyl nicotinate (CAS 81489-64-7) is primarily used in cosmetics and personal care as a vitamin C derivative that also delivers niacin activity, where it acts as an antioxidant and skin-conditioning agent and is formulated in serums, creams, and lotions to provide a gradual release of both ascorbate and niacinate. In pharmaceutical topical products it can serve as an active vitamin C/niacin source or as an intermediate for synthesizing related ascorbyl esters. It is also evaluated as an antioxidant additive in polymer, coating, and ink formulations to enhance oxidative stability and material longevity. Additionally, it may function as an intermediate in chemical syntheses of other ascorbyl esters and related derivatives. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.05
    methanol 32.85
    isopropanol 7.97
    water 8.14
    ethyl acetate 2.23
    n-propanol 8.79
    acetone 6.7
    n-butanol 7.29
    acetonitrile 3.18
    DMF 152.3
    toluene 1.45
    isobutanol 3.94
    1,4-dioxane 7.42
    methyl acetate 4.29
    THF 15.72
    2-butanone 5.74
    n-pentanol 3.61
    sec-butanol 6.72
    n-hexane 0.1
    ethylene glycol 42.89
    NMP 146.89
    cyclohexane 0.4
    DMSO 221.97
    n-butyl acetate 1.47
    n-octanol 1.82
    chloroform 0.35
    n-propyl acetate 1.52
    acetic acid 28.83
    dichloromethane 0.73
    cyclohexanone 10.96
    propylene glycol 27.15
    isopropyl acetate 1.49
    DMAc 195.19
    2-ethoxyethanol 39.56
    isopentanol 5.31
    n-heptane 0.3
    ethyl formate 4.13
    1,2-dichloroethane 1.14
    n-hexanol 3.01
    2-methoxyethanol 99.41
    isobutyl acetate 0.48
    tetrachloromethane 0.16
    n-pentyl acetate 1.33
    transcutol 35.1
    n-heptanol 2.98
    ethylbenzene 0.81
    MIBK 2.26
    2-propoxyethanol 19.44
    tert-butanol 9.31
    MTBE 1.99
    2-butoxyethanol 11.63
    propionic acid 10.23
    o-xylene 1.89
    formic acid 144.15
    diethyl ether 1.93
    m-xylene 1.34
    p-xylene 0.91
    chlorobenzene 0.47
    dimethyl carbonate 9.92
    n-octane 0.16
    formamide 206.93
    cyclopentanone 15.32
    2-pentanone 3.83
    anisole 2.38
    cyclopentyl methyl ether 5.85
    gamma-butyrolactone 22.09
    1-methoxy-2-propanol 47.59
    pyridine 8.69
    3-pentanone 3.51
    furfural 22.08
    n-dodecane 0.12
    diethylene glycol 43.98
    diisopropyl ether 0.57
    tert-amyl alcohol 7.99
    acetylacetone 6.31
    n-hexadecane 0.14
    acetophenone 4.96
    methyl propionate 6.32
    isopentyl acetate 1.41
    trichloroethylene 1.73
    n-nonanol 1.9
    cyclohexanol 8.43
    benzyl alcohol 6.28
    2-ethylhexanol 1.69
    isooctanol 2.06
    dipropyl ether 1.93
    1,2-dichlorobenzene 0.64
    ethyl lactate 7.0
    propylene carbonate 6.34
    n-methylformamide 64.05
    2-pentanol 3.82
    n-pentane 0.19
    1-propoxy-2-propanol 10.61
    1-methoxy-2-propyl acetate 5.04
    2-(2-methoxypropoxy) propanol 12.99
    mesitylene 0.92
    ε-caprolactone 11.24
    p-cymene 0.92
    epichlorohydrin 10.46
    1,1,1-trichloroethane 0.29
    2-aminoethanol 44.79
    morpholine-4-carbaldehyde 74.08
    sulfolane 58.38
    2,2,4-trimethylpentane 0.13
    2-methyltetrahydrofuran 7.06
    n-hexyl acetate 1.71
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 16.92
    sec-butyl acetate 0.89
    tert-butyl acetate 2.28
    decalin 0.15
    glycerin 81.4
    diglyme 27.44
    acrylic acid 18.21
    isopropyl myristate 0.91
    n-butyric acid 7.41
    acetyl acetate 1.57
    di(2-ethylhexyl) phthalate 2.0
    ethyl propionate 1.96
    nitromethane 39.56
    1,2-diethoxyethane 3.4
    benzonitrile 2.63
    trioctyl phosphate 1.6
    1-bromopropane 0.49
    gamma-valerolactone 34.73
    n-decanol 1.52
    triethyl phosphate 2.37
    4-methyl-2-pentanol 1.99
    propionitrile 2.96
    vinylene carbonate 6.08
    1,1,2-trichlorotrifluoroethane 28.28
    DMS 3.14
    cumene 0.57
    2-octanol 1.48
    2-hexanone 1.86
    octyl acetate 1.47
    limonene 1.42
    1,2-dimethoxyethane 21.8
    ethyl orthosilicate 2.11
    tributyl phosphate 1.49
    diacetone alcohol 14.63
    N,N-dimethylaniline 3.44
    acrylonitrile 7.19
    aniline 5.44
    1,3-propanediol 41.38
    bromobenzene 0.32
    dibromomethane 0.37
    1,1,2,2-tetrachloroethane 1.83
    2-methyl-cyclohexyl acetate 2.09
    tetrabutyl urea 3.95
    diisobutyl methanol 1.28
    2-phenylethanol 5.04
    styrene 0.73
    dioctyl adipate 2.07
    dimethyl sulfate 25.63
    ethyl butyrate 1.92
    methyl lactate 23.27
    butyl lactate 3.86
    diethyl carbonate 1.72
    propanediol butyl ether 11.28
    triethyl orthoformate 2.51
    p-tert-butyltoluene 0.88
    methyl 4-tert-butylbenzoate 6.46
    morpholine 20.16
    tert-butylamine 2.75
    n-dodecanol 1.17
    dimethoxymethane 36.17
    ethylene carbonate 4.53
    cyrene 23.47
    2-ethoxyethyl acetate 3.0
    2-ethylhexyl acetate 1.01
    1,2,4-trichlorobenzene 1.21
    4-methylpyridine 6.16
    dibutyl ether 1.08
    2,6-dimethyl-4-heptanol 1.28
    DEF 18.37
    dimethyl isosorbide 15.4
    tetrachloroethylene 1.53
    eugenol 7.79
    triacetin 4.03
    span 80 8.47
    1,4-butanediol 16.77
    1,1-dichloroethane 0.34
    2-methyl-1-pentanol 2.82
    methyl formate 30.74
    2-methyl-1-butanol 5.05
    n-decane 0.19
    butyronitrile 2.08
    3,7-dimethyl-1-octanol 1.53
    1-chlorooctane 0.44
    1-chlorotetradecane 0.24
    n-nonane 0.17
    undecane 0.15
    tert-butylcyclohexane 0.08
    cyclooctane 0.22
    cyclopentanol 10.0
    tetrahydropyran 4.67
    tert-amyl methyl ether 3.2
    2,5,8-trioxanonane 22.84
    1-hexene 0.32
    2-isopropoxyethanol 13.52
    2,2,2-trifluoroethanol 18.89
    methyl butyrate 2.97

    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