Inositol Hexanicotinate

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  • Identifiers

    CAS number
    6556-11-2

    Molecular formula
    C42H30N6O12

    SMILES
    C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7

    Safety labels

  • Odor profile

    Fragrance
    Odorless 53.59%
    Green 33.57%
    Balsamic 33.03%
    Herbal 30.19%
    Nutty 26.41%
    Fruity 20.12%
    Winey 18.4%
    Bitter 17.82%
    Clean 17.64%
    Aromatic 17.6%

     

    Flavor
    Bitter 90.74%
    Odorless 34.19%
    Bland 29.03%
    Sweet-like 20.49%
    Very mild 18.61%
    Nitrile 18.28%
    Cedarleaf 18.11%
    Lovage 17.93%
    Parsley 17.78%
    Heather 17.5%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    -0.5 (strong acid)

    Molecular weight
    810.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    688°C

    Flash point

    • 295.51 ˚C est.

  • Synonyms

    • inositol hexanicotinate
    • RefChem:1087388
    • Inositol nicotinate
    • Inositol niacinate
    • 6556-11-2
    • myo-Inositol hexanicotinate
    • Dilexpal
    • Hexanicotol
    • Mesotal
    • Hexanicit
    • Esantene
    • Dilcit
    • Mesonex
    • Hexanicotinoyl inositol
    • Hexopal
    • Linodil
    • Palohex
    • myo-Inositol, hexa-3-pyridinecarboxylate
    • Nicotinato de inositol
    • Win 9154
    • Hamovannad
    • Hamovannid
    • Inositol niacinate [USAN]
    • NSC-49506
    • cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate
    • Nicotinate d'inositol
    • C42H30N6O12
    • Inositol nicotinate [INN]
    • [2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl] pyridine-3-carboxylate
    • A99MK953KZ
    • 1,2,3,5/4,6 Cyclohexanehexol hexanicotinate
    • NSC49506
    • WIN-9154
    • MFCD00006387
    • Inositol nicotinate (INN)
    • Inositol niacinate (USAN)
    • rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate
    • Inositoli nicotinas
    • Inositol hexanicotinate (JAN)
    • INOSITOL HEXANICOTINATE [JAN]
    • (1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate
    • cyclohexane-1,2,3,4,5,6-hexayl hexapyridine-3-carboxylate
    • Inositolo nicotinato [DCIT]
    • Inositoli nicotinas [INN-Latin]
    • Nicotinic acid, with 1,2-trans, 3-cis, 4-trans, 5-cis, 6-cis-cyclohexanehexol
    • Inositolo nicotinato
    • EINECS 229-485-9
    • Nicotinate d'inositol [INN-French]
    • Palohex (TN)
    • INOSITOL, HEXANICOTINATE, myo-
    • NSC 49506
    • Nicotinato de inositol [INN-Spanish]
    • inositol-hexanicotinate
    • myo-Inosithexanicotinat
    • BRN 0077649
    • mesoinositol hexanicotinate
    • 1,2,3,54,6 Cyclohexanehexol hexanicotinate
    • UNII-A99MK953KZ
    • SCHEMBL122590
    • SCHEMBL122591
    • Inositol nicotinate (Standard)
    • orb1302800
    • INOSITOL NIACINATE [MI]
    • CHEMBL1094982
    • DTXSID2023147
    • SCHEMBL13557040
    • SCHEMBL29499769
    • CHEBI:31699
    • CHEBI:33064
    • DTXSID10859980
    • MFZCIDXOLLEMOO-UHFFFAOYSA-N
    • INOSITOL NICOTINATE [MART.]
    • NSC81283
    • EBC-27479
    • INOSITOL NICOTINATE [WHO-DD]
    • NSC-81283
    • s4987
    • AKOS015951374
    • AKOS015960653
    • AC-8131
    • DB08949
    • HY-122365R
    • MI33322
    • NCGC00532507-01
    • 497820-05-0
    • AS-13351
    • HY-122365
    • CS-0084450
    • NS00003184
    • NS00082344
    • D01813
    • D70660
    • SBI-0654079.0001
    • 5-22-02-00067 (Beilstein Handbook Reference)
    • EN300-19997221
    • SR-01000883744
    • Q6036641
    • SR-01000883744-1
    • BRD-K00566342-001-01-0
    • BRD-K82800842-001-01-9
    • 2,3,4,5,6-Pentakis((3-pyridinylcarbonyl)oxy)cyclohexyl nicotinate
    • 3-Pyridinecarboxylic acid, 1,2,3,4,5,6-cyclohexanehexayl ester
    • (1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate
    • rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexaylhexanicotinate
    • (1R,2S,3r,4R,5S,6s)-Cyclohexane-1,2,3,4,5,6-hexayl hexapyridine-3-carboxylate
    • Nicotinic acid, ester, with 1,2-trans, 3-cis, 4-trans, 5-cis, 6-cis-cyclohexanehexol
    • (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate
    • 6556-11-2

  • Applications

    Inositol hexanicotinate, CAS 6556-11-2, is primarily used as a slow-release niacin source in dietary supplements and nutraceutical formulations, providing niacin with controlled release and reduced flushing. It is also employed as an intermediate in the synthesis of niacin-containing esters and related compounds for pharmaceutical development and research. In cosmetics and personal care, it may be used as a slow-release niacin-related ingredient to support skin formulations. The compound has potential as a platform for research on niacin prodrugs with controlled-release profiles, with applications limited by local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.57
    methanol 2.79
    isopropanol 2.57
    water 0.17
    ethyl acetate 8.21
    n-propanol 3.2
    acetone 6.88
    n-butanol 2.7
    acetonitrile 4.25
    DMF 20.51
    toluene 5.1
    isobutanol 2.23
    1,4-dioxane 9.96
    methyl acetate 10.95
    THF 20.55
    2-butanone 11.8
    n-pentanol 2.48
    sec-butanol 3.93
    n-hexane 0.33
    ethylene glycol 1.84
    NMP 48.4
    cyclohexane 0.41
    DMSO 20.6
    n-butyl acetate 4.26
    n-octanol 1.54
    chloroform 11.09
    n-propyl acetate 4.21
    acetic acid 8.99
    dichloromethane 10.69
    cyclohexanone 16.53
    propylene glycol 2.56
    isopropyl acetate 4.58
    DMAc 50.18
    2-ethoxyethanol 7.48
    isopentanol 2.02
    n-heptane 0.37
    ethyl formate 6.49
    1,2-dichloroethane 6.1
    n-hexanol 1.49
    2-methoxyethanol 9.02
    isobutyl acetate 1.58
    tetrachloromethane 2.32
    n-pentyl acetate 4.27
    transcutol 8.96
    n-heptanol 1.66
    ethylbenzene 1.75
    MIBK 3.15
    2-propoxyethanol 6.31
    tert-butanol 2.3
    MTBE 2.97
    2-butoxyethanol 5.07
    propionic acid 9.58
    o-xylene 3.29
    formic acid 6.87
    diethyl ether 4.35
    m-xylene 2.36
    p-xylene 2.03
    chlorobenzene 3.59
    dimethyl carbonate 9.14
    n-octane 0.24
    formamide 10.18
    cyclopentanone 21.25
    2-pentanone 7.53
    anisole 2.98
    cyclopentyl methyl ether 7.8
    gamma-butyrolactone 31.57
    1-methoxy-2-propanol 8.12
    pyridine 13.3
    3-pentanone 8.26
    furfural 21.35
    n-dodecane 0.16
    diethylene glycol 4.93
    diisopropyl ether 0.99
    tert-amyl alcohol 3.84
    acetylacetone 8.22
    n-hexadecane 0.18
    acetophenone 5.29
    methyl propionate 11.79
    isopentyl acetate 2.64
    trichloroethylene 14.27
    n-nonanol 1.7
    cyclohexanol 4.38
    benzyl alcohol 4.31
    2-ethylhexanol 1.2
    isooctanol 1.24
    dipropyl ether 2.88
    1,2-dichlorobenzene 3.03
    ethyl lactate 4.78
    propylene carbonate 12.74
    n-methylformamide 11.25
    2-pentanol 2.46
    n-pentane 0.43
    1-propoxy-2-propanol 5.58
    1-methoxy-2-propyl acetate 6.55
    2-(2-methoxypropoxy) propanol 4.81
    mesitylene 1.05
    ε-caprolactone 18.36
    p-cymene 1.05
    epichlorohydrin 19.41
    1,1,1-trichloroethane 5.07
    2-aminoethanol 2.8
    morpholine-4-carbaldehyde 26.08
    sulfolane 38.67
    2,2,4-trimethylpentane 0.23
    2-methyltetrahydrofuran 12.17
    n-hexyl acetate 3.48
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 5.37
    sec-butyl acetate 2.84
    tert-butyl acetate 3.14
    decalin 0.22
    glycerin 5.06
    diglyme 9.51
    acrylic acid 11.13
    isopropyl myristate 1.42
    n-butyric acid 7.57
    acetyl acetate 5.07
    di(2-ethylhexyl) phthalate 1.73
    ethyl propionate 4.91
    nitromethane 18.17
    1,2-diethoxyethane 5.12
    benzonitrile 4.23
    trioctyl phosphate 1.38
    1-bromopropane 4.13
    gamma-valerolactone 31.43
    n-decanol 1.27
    triethyl phosphate 2.72
    4-methyl-2-pentanol 1.15
    propionitrile 4.53
    vinylene carbonate 11.98
    1,1,2-trichlorotrifluoroethane 18.42
    DMS 4.98
    cumene 0.92
    2-octanol 1.41
    2-hexanone 4.76
    octyl acetate 2.28
    limonene 1.44
    1,2-dimethoxyethane 9.57
    ethyl orthosilicate 2.36
    tributyl phosphate 1.6
    diacetone alcohol 5.9
    N,N-dimethylaniline 2.65
    acrylonitrile 6.84
    aniline 6.05
    1,3-propanediol 3.92
    bromobenzene 3.01
    dibromomethane 6.45
    1,1,2,2-tetrachloroethane 11.57
    2-methyl-cyclohexyl acetate 2.29
    tetrabutyl urea 2.95
    diisobutyl methanol 0.77
    2-phenylethanol 2.94
    styrene 1.88
    dioctyl adipate 2.42
    dimethyl sulfate 16.4
    ethyl butyrate 3.89
    methyl lactate 10.5
    butyl lactate 4.7
    diethyl carbonate 2.88
    propanediol butyl ether 3.8
    triethyl orthoformate 3.57
    p-tert-butyltoluene 0.89
    methyl 4-tert-butylbenzoate 4.21
    morpholine 13.04
    tert-butylamine 1.19
    n-dodecanol 0.94
    dimethoxymethane 11.14
    ethylene carbonate 9.83
    cyrene 8.43
    2-ethoxyethyl acetate 7.03
    2-ethylhexyl acetate 2.48
    1,2,4-trichlorobenzene 4.56
    4-methylpyridine 11.14
    dibutyl ether 2.07
    2,6-dimethyl-4-heptanol 0.77
    DEF 14.42
    dimethyl isosorbide 7.23
    tetrachloroethylene 8.0
    eugenol 3.76
    triacetin 5.41
    span 80 3.94
    1,4-butanediol 2.5
    1,1-dichloroethane 6.01
    2-methyl-1-pentanol 2.13
    methyl formate 9.84
    2-methyl-1-butanol 2.65
    n-decane 0.31
    butyronitrile 3.44
    3,7-dimethyl-1-octanol 1.12
    1-chlorooctane 1.03
    1-chlorotetradecane 0.41
    n-nonane 0.28
    undecane 0.21
    tert-butylcyclohexane 0.16
    cyclooctane 0.21
    cyclopentanol 6.01
    tetrahydropyran 7.64
    tert-amyl methyl ether 4.1
    2,5,8-trioxanonane 6.68
    1-hexene 1.17
    2-isopropoxyethanol 5.01
    2,2,2-trifluoroethanol 8.88
    methyl butyrate 5.76

    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