Cob(II)alamin

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  • Identifiers

    CAS number
    18534-66-2

    Molecular formula
    C62H88CoN13O14P-2

    SMILES
    CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]

  • Odor profile

    Fragrance
    Odorless 69.25%
    Savory 36.02%
    Cooling 29.92%
    Meaty 28.59%
    Roasted 23.39%
    Cooked 20.83%
    Milky 18.69%
    Animal 16.34%
    Popcorn 15.4%
    Nutty 14.05%

     

    Flavor
    Bitter 75.66%
    Odorless 41.37%
    Bland 29.12%
    Sweet-like 21.1%
    Cedarleaf 19.61%
    Mild 19.41%
    Taco 19.01%
    Nitrile 18.96%
    Very mild 18.78%
    Roasted peanuts 18.54%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    1.22 (strong acid)

    Molecular weight
    1329.3 g/mol

    Flash point

    • 278.96 ˚C est.

  • Synonyms

    • Cob(II)alamin
    • Cob(III)alamin
    • cobalamin(III)
    • Cobalamin (III)
    • vitamin B-12r
    • cobalamin
    • cob(I)alamin
    • Rubratope-60
    • vitamin B12
    • RUBIVITE
    • RUVITE
    • 18534-66-2
    • 14463-33-3
    • Rubratope-57
    • cobalamin(1+)
    • 13408-78-1
    • B12r
    • B12s
    • CHEBI:16304
    • CHEBI:28911
    • CHEBI:60488
    • alpha-(5,6-dimethylbenzimidazolyl)cobamide
    • 5,6-dimethyl-1-a-D-ribofuranosylbenzimidazole
    • 5,6-dimethyl-1-alpha-delta-ribofuranosylbenzimidazole
    • Cobinamide ion(1+) dihydrogen phosphate (ester) inner salt 3'-ester
    • cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate
    • Cobinamide ion(1+) dihydrogen phosphate (ester) inner salt 3'-ester with 5,6-dimethyl-1-alpha-delta-ribofuranosyl-1H-benzimidazole

  • Applications

    Cob(II)alamin (CAS 18534-66-2) is used as a form of vitamin B12 in dietary supplements and fortified foods; as a feed additive for livestock; as a laboratory reagent and biochemical research tool for studying cobalamin-dependent enzymes and B12 biochemistry; in biocatalysis and organic synthesis as a model cofactor or cobalt-based catalyst for lab-scale reactions; and as a precursor or starting material for the synthesis of other cobalamin derivatives used in research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.27
    methanol 90.32
    isopropanol 4.31
    water 1.82
    ethyl acetate 5.75
    n-propanol 7.41
    acetone 22.11
    n-butanol 3.25
    acetonitrile 14.62
    DMF 303.46
    toluene 0.34
    isobutanol 2.66
    1,4-dioxane 18.19
    methyl acetate 14.76
    THF 41.91
    2-butanone 11.35
    n-pentanol 2.55
    sec-butanol 2.42
    n-hexane 0.05
    ethylene glycol 31.56
    NMP 209.92
    cyclohexane 0.05
    DMSO 146.22
    n-butyl acetate 3.73
    n-octanol 1.28
    chloroform 25.79
    n-propyl acetate 5.82
    acetic acid 171.59
    dichloromethane 22.11
    cyclohexanone 11.49
    propylene glycol 26.9
    isopropyl acetate 2.38
    DMAc 148.85
    2-ethoxyethanol 34.53
    isopentanol 1.52
    n-heptane 0.04
    ethyl formate 21.72
    1,2-dichloroethane 7.84
    n-hexanol 1.49
    2-methoxyethanol 100.4
    isobutyl acetate 2.46
    tetrachloromethane 1.75
    n-pentyl acetate 4.37
    transcutol 28.0
    n-heptanol 1.78
    ethylbenzene 0.22
    MIBK 1.74
    2-propoxyethanol 28.57
    tert-butanol 1.96
    MTBE 0.76
    2-butoxyethanol 19.32
    propionic acid 23.88
    o-xylene 0.2
    formic acid 334.34
    diethyl ether 1.57
    m-xylene 0.17
    p-xylene 0.42
    chlorobenzene 1.5
    dimethyl carbonate 26.87
    n-octane 0.03
    formamide 231.37
    cyclopentanone 42.28
    2-pentanone 4.91
    anisole 1.78
    cyclopentyl methyl ether 2.66
    gamma-butyrolactone 96.04
    1-methoxy-2-propanol 37.43
    pyridine 17.1
    3-pentanone 3.7
    furfural 112.2
    n-dodecane 0.03
    diethylene glycol 50.89
    diisopropyl ether 0.17
    tert-amyl alcohol 1.42
    acetylacetone 13.76
    n-hexadecane 0.03
    acetophenone 4.45
    methyl propionate 11.34
    isopentyl acetate 2.36
    trichloroethylene 31.21
    n-nonanol 1.29
    cyclohexanol 1.28
    benzyl alcohol 4.3
    2-ethylhexanol 0.58
    isooctanol 1.05
    dipropyl ether 1.24
    1,2-dichlorobenzene 1.9
    ethyl lactate 11.09
    propylene carbonate 35.22
    n-methylformamide 154.67
    2-pentanol 0.93
    n-pentane 0.04
    1-propoxy-2-propanol 12.04
    1-methoxy-2-propyl acetate 8.11
    2-(2-methoxypropoxy) propanol 10.36
    mesitylene 0.08
    ε-caprolactone 16.32
    p-cymene 0.16
    epichlorohydrin 54.33
    1,1,1-trichloroethane 4.08
    2-aminoethanol 31.36
    morpholine-4-carbaldehyde 148.51
    sulfolane 122.06
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 6.61
    n-hexyl acetate 3.71
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 16.38
    sec-butyl acetate 1.83
    tert-butyl acetate 1.6
    decalin 0.02
    glycerin 87.03
    diglyme 32.85
    acrylic acid 52.69
    isopropyl myristate 0.8
    n-butyric acid 15.09
    acetyl acetate 7.17
    di(2-ethylhexyl) phthalate 2.69
    ethyl propionate 4.23
    nitromethane 299.38
    1,2-diethoxyethane 3.96
    benzonitrile 4.8
    trioctyl phosphate 1.59
    1-bromopropane 1.37
    gamma-valerolactone 147.7
    n-decanol 0.82
    triethyl phosphate 1.98
    4-methyl-2-pentanol 0.43
    propionitrile 6.01
    vinylene carbonate 45.85
    1,1,2-trichlorotrifluoroethane 111.89
    DMS 7.0
    cumene 0.15
    2-octanol 0.82
    2-hexanone 4.4
    octyl acetate 1.69
    limonene 0.19
    1,2-dimethoxyethane 34.33
    ethyl orthosilicate 1.43
    tributyl phosphate 1.79
    diacetone alcohol 6.51
    N,N-dimethylaniline 1.33
    acrylonitrile 19.64
    aniline 1.95
    1,3-propanediol 29.91
    bromobenzene 1.17
    dibromomethane 6.69
    1,1,2,2-tetrachloroethane 21.3
    2-methyl-cyclohexyl acetate 2.06
    tetrabutyl urea 3.43
    diisobutyl methanol 0.24
    2-phenylethanol 3.48
    styrene 0.33
    dioctyl adipate 2.18
    dimethyl sulfate 55.47
    ethyl butyrate 2.78
    methyl lactate 33.78
    butyl lactate 9.66
    diethyl carbonate 2.74
    propanediol butyl ether 21.32
    triethyl orthoformate 2.62
    p-tert-butyltoluene 0.13
    methyl 4-tert-butylbenzoate 5.06
    morpholine 26.57
    tert-butylamine 0.45
    n-dodecanol 0.49
    dimethoxymethane 58.43
    ethylene carbonate 24.66
    cyrene 27.8
    2-ethoxyethyl acetate 10.75
    2-ethylhexyl acetate 1.67
    1,2,4-trichlorobenzene 3.58
    4-methylpyridine 7.29
    dibutyl ether 0.8
    2,6-dimethyl-4-heptanol 0.24
    DEF 12.86
    dimethyl isosorbide 18.84
    tetrachloroethylene 11.93
    eugenol 9.63
    triacetin 8.89
    span 80 9.01
    1,4-butanediol 11.75
    1,1-dichloroethane 4.96
    2-methyl-1-pentanol 1.22
    methyl formate 146.98
    2-methyl-1-butanol 1.6
    n-decane 0.05
    butyronitrile 3.62
    3,7-dimethyl-1-octanol 0.59
    1-chlorooctane 0.3
    1-chlorotetradecane 0.1
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 4.76
    tetrahydropyran 4.3
    tert-amyl methyl ether 0.69
    2,5,8-trioxanonane 17.52
    1-hexene 0.24
    2-isopropoxyethanol 11.55
    2,2,2-trifluoroethanol 82.8
    methyl butyrate 7.15

    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