Ferrocholinate

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  • Identifiers

    CAS number
    1336-80-7

    Molecular formula
    C11H24FeNO11

    SMILES
    C[N+](C)(C)CCO.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])[O-].O.O.O.[Fe+3]

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fermented 61.0%
    Alcoholic 54.44%
    Ethereal 48.37%
    Solvent 46.33%
    Oily 42.75%
    Fruity 37.14%
    Musty 35.79%
    Camphoreous 34.93%
    Pungent 34.74%
    Mint 34.03%

     

    Flavor
    Green 35.58%
    Mild 27.46%
    Sulfurous 27.06%
    Oily 26.63%
    Fruity 25.18%
    Tropical 23.84%
    Catty 21.64%
    Earthy 21.51%
    Black currant 21.44%
    Vegetable 21.39%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    7.0 (neutral)

    Molecular weight
    402.15 g/mol

    Flash point

    • -82.38 ˚C est.

  • Synonyms

    • Ferric choline citrate
    • Ferrocholinate [INN]
    • Ferricholinatum
    • Ferrocholinatum
    • Ferrocolinato
    • LWI5ZJ8WVL
    • Fre-Sol
    • Iron choline citrate
    • FERROLIP
    • Ferrocholinate citrate
    • Ferrocholinate (INN)
    • Fre-Sol (TN)
    • UNII-LWI5ZJ8WVL
    • FERROCHOLINATE [MI]
    • Ferrocholinatum [INN-Latin]
    • Ferrocolinato [INN-Spanish]
    • FERROCHOLINATE [MART.]
    • FERROCHOLINATE [WHO-DD]
    • EINECS 215-649-7
    • Ferrocholinatum (INN-Latin)
    • Ferrocolinato (INN-Spanish)
    • FERROCHOLINATE (MART.)
    • (HYDROGEN CITRATO(3-))TRIAQUOIRON, CHOLINE SALT
    • 2-Hydroxy-N,N,N-trimethylethanaminium triaqua(2-hydroxy-1,2,3-tricarboxylatoferrate, (OC-6-44)
    • ETHANAMINIUM, 2-HYDROXY-N,N,N-TRIMETHYL-, (OC-6-44)-TRIAQUA(2-(HYDROXY-.KAPPA.O)-1,2,3-PROPANETRICARBOXYLATO(4-)-.KAPPA.O1,.KAPPA.O2)FERRATE(1-) (1:1)
    • Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (OC-6-44)-triaqua(2-hydroxy-1,2,3-propanetricarboxylato(4-))ferrate(1-)
    • Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, hydroxy(2-hydroxy-1,2,3-propanetricarboxylato(4-))ferrate(1-)
    • Ferrate(1-), triaqua(2-hydroxy-1,2,3-propanetricarboxylato(4-))-, (oc-6-44)-, 2-hydroxy-N,N,N-trimethylethanaminium
    • RefChem:140293
    • 215-649-7
    • ETHANAMINIUM, 2-HYDROXY-N,N,N-TRIMETHYL-, (OC-6-44)-TRIAQUA(2-(HYDROXY-KAPPAO)-1,2,3-PROPANETRICARBOXYLATO(4-)-KAPPAO1,KAPPAO2)FERRATE(1-) (1:1)
    • 1336-80-7
    • ferrocholinate
    • ferrocholinate trihydrate
    • SCHEMBL29399934
    • D07956
    • Q27283219
    • Chelate prepared by reacting equimolar quantities of freshly precipitated ferric hydroxide with choline dihydrogen citrate
    • 1336-80-7

  • Applications

    Ferrocholinate (CAS 1336-80-7) is an iron-chelate complex that is typically used as an intermediate or precursor in organometallic and materials chemistry. In practice, it may serve as a chelating agent to stabilize iron centers in formulations, and as a catalyst-precursor for selective metal-catalyzed reactions. It has been explored as a starting material for ferrite or magnetic material synthesis and as a precursor for specialty pigments or coatings. Its use is highly formulation- and regulation-dependent and often limited to research or industrial pilot applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 312.78
    methanol 713.78
    isopropanol 83.85
    water 701.39
    ethyl acetate 18.54
    n-propanol 198.65
    acetone 10.35
    n-butanol 115.81
    acetonitrile 23.58
    DMF 32.54
    toluene 2.14
    isobutanol 67.28
    1,4-dioxane 51.09
    methyl acetate 31.44
    THF 42.65
    2-butanone 15.53
    n-pentanol 20.66
    sec-butanol 77.72
    n-hexane 2.14
    ethylene glycol 517.97
    NMP 101.67
    cyclohexane 5.68
    DMSO 25.74
    n-butyl acetate 20.31
    n-octanol 22.09
    chloroform 74.23
    n-propyl acetate 8.82
    acetic acid 1053.57
    dichloromethane 44.08
    cyclohexanone 31.35
    propylene glycol 348.57
    isopropyl acetate 5.5
    DMAc 41.61
    2-ethoxyethanol 69.04
    isopentanol 25.37
    n-heptane 6.53
    ethyl formate 41.41
    1,2-dichloroethane 16.04
    n-hexanol 61.41
    2-methoxyethanol 265.72
    isobutyl acetate 4.84
    tetrachloromethane 28.05
    n-pentyl acetate 12.13
    transcutol 109.78
    n-heptanol 37.96
    ethylbenzene 1.29
    MIBK 2.36
    2-propoxyethanol 116.54
    tert-butanol 37.16
    MTBE 7.48
    2-butoxyethanol 74.79
    propionic acid 322.32
    o-xylene 2.82
    formic acid 1455.46
    diethyl ether 12.68
    m-xylene 1.81
    p-xylene 1.96
    chlorobenzene 7.66
    dimethyl carbonate 7.27
    n-octane 1.74
    formamide 484.72
    cyclopentanone 32.94
    2-pentanone 6.7
    anisole 4.82
    cyclopentyl methyl ether 15.94
    gamma-butyrolactone 80.12
    1-methoxy-2-propanol 75.48
    pyridine 30.67
    3-pentanone 8.47
    furfural 92.31
    n-dodecane 1.17
    diethylene glycol 171.56
    diisopropyl ether 1.73
    tert-amyl alcohol 46.43
    acetylacetone 5.81
    n-hexadecane 1.16
    acetophenone 6.88
    methyl propionate 21.73
    isopentyl acetate 12.53
    trichloroethylene 42.71
    n-nonanol 18.63
    cyclohexanol 63.81
    benzyl alcohol 13.75
    2-ethylhexanol 24.52
    isooctanol 20.5
    dipropyl ether 12.88
    1,2-dichlorobenzene 9.85
    ethyl lactate 18.87
    propylene carbonate 43.57
    n-methylformamide 119.89
    2-pentanol 27.87
    n-pentane 4.04
    1-propoxy-2-propanol 64.61
    1-methoxy-2-propyl acetate 18.31
    2-(2-methoxypropoxy) propanol 37.57
    mesitylene 1.35
    ε-caprolactone 54.98
    p-cymene 4.97
    epichlorohydrin 37.18
    1,1,1-trichloroethane 14.91
    2-aminoethanol 586.24
    morpholine-4-carbaldehyde 86.64
    sulfolane 72.52
    2,2,4-trimethylpentane 2.08
    2-methyltetrahydrofuran 32.67
    n-hexyl acetate 16.84
    isooctane 0.65
    2-(2-butoxyethoxy)ethanol 56.61
    sec-butyl acetate 4.24
    tert-butyl acetate 4.98
    decalin 1.22
    glycerin 507.88
    diglyme 62.81
    acrylic acid 354.8
    isopropyl myristate 5.35
    n-butyric acid 173.62
    acetyl acetate 13.62
    di(2-ethylhexyl) phthalate 13.8
    ethyl propionate 8.41
    nitromethane 180.23
    1,2-diethoxyethane 10.85
    benzonitrile 10.66
    trioctyl phosphate 10.35
    1-bromopropane 9.7
    gamma-valerolactone 72.01
    n-decanol 12.82
    triethyl phosphate 11.52
    4-methyl-2-pentanol 6.49
    propionitrile 21.95
    vinylene carbonate 49.48
    1,1,2-trichlorotrifluoroethane 177.02
    DMS 14.48
    cumene 1.57
    2-octanol 14.49
    2-hexanone 4.12
    octyl acetate 10.43
    limonene 8.26
    1,2-dimethoxyethane 24.35
    ethyl orthosilicate 11.61
    tributyl phosphate 10.91
    diacetone alcohol 14.29
    N,N-dimethylaniline 3.98
    acrylonitrile 32.58
    aniline 21.15
    1,3-propanediol 364.4
    bromobenzene 4.32
    dibromomethane 28.37
    1,1,2,2-tetrachloroethane 37.37
    2-methyl-cyclohexyl acetate 16.06
    tetrabutyl urea 11.46
    diisobutyl methanol 7.87
    2-phenylethanol 24.13
    styrene 1.54
    dioctyl adipate 10.71
    dimethyl sulfate 12.62
    ethyl butyrate 13.57
    methyl lactate 35.05
    butyl lactate 26.81
    diethyl carbonate 10.77
    propanediol butyl ether 62.93
    triethyl orthoformate 14.56
    p-tert-butyltoluene 5.44
    methyl 4-tert-butylbenzoate 19.74
    morpholine 88.88
    tert-butylamine 21.4
    n-dodecanol 9.19
    dimethoxymethane 15.86
    ethylene carbonate 35.64
    cyrene 34.54
    2-ethoxyethyl acetate 17.64
    2-ethylhexyl acetate 11.98
    1,2,4-trichlorobenzene 15.63
    4-methylpyridine 12.5
    dibutyl ether 5.93
    2,6-dimethyl-4-heptanol 7.87
    DEF 16.99
    dimethyl isosorbide 42.86
    tetrachloroethylene 54.41
    eugenol 30.48
    triacetin 23.41
    span 80 55.29
    1,4-butanediol 83.25
    1,1-dichloroethane 12.49
    2-methyl-1-pentanol 9.72
    methyl formate 62.79
    2-methyl-1-butanol 47.12
    n-decane 2.0
    butyronitrile 15.96
    3,7-dimethyl-1-octanol 12.29
    1-chlorooctane 5.62
    1-chlorotetradecane 2.43
    n-nonane 1.87
    undecane 1.47
    tert-butylcyclohexane 1.43
    cyclooctane 1.44
    cyclopentanol 88.11
    tetrahydropyran 32.5
    tert-amyl methyl ether 9.3
    2,5,8-trioxanonane 48.3
    1-hexene 3.55
    2-isopropoxyethanol 26.6
    2,2,2-trifluoroethanol 420.19
    methyl butyrate 11.04

    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