Cholecalciferol

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  • Identifiers

    CAS number
    67-97-0

    Molecular formula
    C27H44O

    SMILES
    C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Woody 76.53%
    Sandalwood 45.94%
    Balsamic 40.0%
    Waxy 35.69%
    Amber 35.24%
    Oily 32.37%
    Floral 31.62%
    Sweet 31.46%
    Dry 30.12%
    Spicy 29.62%

     

    Flavor
    Woody 64.29%
    Herbal 51.79%
    Wood 46.27%
    Spice 39.84%
    Herb 37.83%
    Balsam 23.93%
    Citrus 23.78%
    Balsamic 23.63%
    Spicy 22.86%
    Fruity 22.27%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.9

    pKa est.
    8.2 (weak base)

    Molecular weight
    384.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    587°C

    Melting point expt.

    • 183 to 185 °F (NTP, 1992)
    • 84.5 °C
    • 84-85 °C

    Flash point

    • 183.17 ˚C est.

    Solubility expt.

    • Insoluble (NTP, 1992)
    • Insoluble
    • Sol in the usual org solvents; slightly sol in vegetable oils

  • Synonyms

    • Vitamin D3
    • cholecalciferol
    • 67-97-0
    • Colecalciferol
    • Calciol
    • Ricketon
    • Oleovitamin D3
    • Deparal
    • Arachitol
    • Delsterol
    • Trivitan
    • Ebivit
    • Vigantol
    • Vigorsan
    • vitamin d-3
    • Colecalcipherol
    • Colecalciferolum
    • Cholecalciferolum
    • D3-Vicotrat
    • D3-Vigantol
    • 1406-16-2
    • Vi-de-3-hydrosol
    • NEO Dohyfral D3
    • Provitina
    • Rampage
    • Vitinc Dan-Dee-3
    • (+)-Vitamin D3
    • Cholecalciferol, D3
    • Colecalciferolo
    • Vi-De3
    • Duphafral D3 1000
    • Delta-D
    • Colecalciferol D3
    • Quintox
    • Irradiated 7-dehydrocholesterol
    • CCRIS 6286
    • HSDB 820
    • Videkhol
    • 7-Dehydrocholesterol, irradiated
    • FeraCol
    • CHEBI:28940
    • Granuvit D3
    • CC
    • EINECS 200-673-2
    • MFCD00078131
    • Colecalciferolum [INN-Latin]
    • EPA Pesticide Chemical Code 202901
    • NSC 375571
    • NSC-375571
    • UNII-1C6V77QF41
    • VIGANTOLETTEN
    • (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
    • Colecalciferol [INN]
    • 1C6V77QF41
    • (3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol
    • Vitamin d (cholecalciferol)
    • 9,10-Secocholesta-5,7,10(19)-trien-3-beta-ol
    • AK R215 COMPONENT COLECALCIFEROL
    • AK-R215 COMPONENT COLECALCIFEROL
    • 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3-ol
    • Micro-dee
    • DTXSID6026294
    • Vitamin d3 (as cholecalciferol)
    • (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol
    • 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3beta,5Z,7E)-
    • Vitamin d assay system suitability
    • VidDe-3-hydrosol
    • 9,10-Secocholesta-5,7,10(19)-trien-3beta-ol
    • Cholecalciferol [USP:BAN:JAN:ISO]
    • NSC375571
    • Colecalciferol (INN)
    • (3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol
    • Vitamin D3 10 microg/mL in Acetonitrile
    • (5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol
    • 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3b,5Z,7E)-
    • 9,10-Secocholestra-5,7,10(19)-trien-3-ol, (3beta,5Z,7E)-
    • 9,10-Secocholesta-5,7,10(19)-trien-3-ol
    • Colecalciferolum (INN-Latin)
    • COLECALCIFEROL (MART.)
    • COLECALCIFEROL [MART.]
    • CHOLECALCIFEROL (USP-RS)
    • CHOLECALCIFEROL [USP-RS]
    • 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3beta-ol
    • Colecalciferolo [DCIT]
    • 9,10-Secocholesta-5(Z),7(E),10(19)-trien-3(.beta.)-ol
    • 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3.beta.,5Z,7E)-
    • CHOLECALCIFEROL (EP MONOGRAPH)
    • Cholecalciferol (USP:BAN:JAN:ISO)
    • CHOLECALCIFEROL [EP MONOGRAPH]
    • CHOLECALCIFEROL (USP MONOGRAPH)
    • CHOLECALCIFEROL [USP MONOGRAPH]
    • (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
    • (S,Z)-3-(2-((1R,3aS,7aR,E)-7a-methyl-1-((R)-6-methylheptan-2-yl)octahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexan-1-ol
    • Cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3Z)-
    • Vitamin D 3
    • CCRIS 5813
    • Vitamin D3 emulsifiable
    • EINECS 215-797-2
    • DTXCID306294
    • UNII-9VU1KI44GP
    • Devaron
    • Vitamin D3 (Cholecalciferol)
    • (3.beta.,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol
    • vitaminum d3
    • DP-R206
    • Osteo-Vit3
    • Prestwick_63
    • Cholecalciferol D3
    • NCGC00159331-02
    • Cyclohexanol, 3-((2E)-2-((1R,3aS,7aR)-1-((1R)-1,5-dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1S,3Z)-
    • 9,10-secocholesta-5,7,10-trien-3-ol
    • Novel-D3
    • DECALCITROL
    • ()-Vitamin D3
    • Cholecalciferol (D3)
    • Delta-D (TN)
    • VITA-DESIC
    • CHOLECALCIFEROL IMPURITY A (EP IMPURITY)
    • Vitamin D3 (Standard)
    • Prestwick3_000429
    • bmse000507
    • UPCMLD-DP152
    • VITAMIN D3 [MI]
    • Vitamin D3;Cholecalciferol
    • VITAMIN D3 [FCC]
    • SCHEMBL3126
    • 9VU1KI44GP
    • CHEMBL1042

  • Applications

    Cholecalciferol (CAS 67-97-0) is used as an active dietary supplement ingredient in human medicines and as a feed additive in animal nutrition; it is commonly added to foods and beverages to fortify products with vitamin D; it serves as a supplement in the diets of livestock, poultry, and companion animals; it appears in cosmetics/personal care products in certain markets; and it is employed as an active pharmaceutical ingredient in vitamin D preparations. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1376.31
    methanol 177.24
    isopropanol 1505.31
    water 0.02
    ethyl acetate 739.13
    n-propanol 1232.86
    acetone 438.09
    n-butanol 1025.14
    acetonitrile 29.15
    DMF 211.34
    toluene 529.2
    isobutanol 760.18
    1,4-dioxane 1091.56
    methyl acetate 230.31
    THF 2400.38
    2-butanone 599.39
    n-pentanol 341.48
    sec-butanol 819.99
    n-hexane 46.2
    ethylene glycol 2.87
    NMP 109.04
    cyclohexane 121.38
    DMSO 59.29
    n-butyl acetate 514.81
    n-octanol 133.12
    chloroform 628.23
    n-propyl acetate 272.52
    acetic acid 71.97
    dichloromethane 438.44
    cyclohexanone 506.07
    propylene glycol 14.95
    isopropyl acetate 716.7
    DMAc 260.03
    2-ethoxyethanol 358.55
    isopentanol 766.52
    n-heptane 48.44
    ethyl formate 108.75
    1,2-dichloroethane 340.36
    n-hexanol 466.07
    2-methoxyethanol 538.32
    isobutyl acetate 255.64
    tetrachloromethane 99.47
    n-pentyl acetate 349.33
    transcutol 2573.29
    n-heptanol 174.74
    ethylbenzene 133.75
    MIBK 538.53
    2-propoxyethanol 750.39
    tert-butanol 772.97
    MTBE 1631.29
    2-butoxyethanol 407.68
    propionic acid 74.06
    o-xylene 183.17
    formic acid 9.21
    diethyl ether 2267.19
    m-xylene 306.48
    p-xylene 124.95
    chlorobenzene 209.79
    dimethyl carbonate 71.95
    n-octane 13.98
    formamide 17.3
    cyclopentanone 438.27
    2-pentanone 780.24
    anisole 283.24
    cyclopentyl methyl ether 834.01
    gamma-butyrolactone 257.97
    1-methoxy-2-propanol 650.88
    pyridine 463.78
    3-pentanone 379.59
    furfural 156.82
    n-dodecane 7.66
    diethylene glycol 153.46
    diisopropyl ether 462.26
    tert-amyl alcohol 473.23
    acetylacetone 399.76
    n-hexadecane 9.33
    acetophenone 156.76
    methyl propionate 355.36
    isopentyl acetate 576.76
    trichloroethylene 434.01
    n-nonanol 142.84
    cyclohexanol 398.82
    benzyl alcohol 136.86
    2-ethylhexanol 224.44
    isooctanol 165.55
    dipropyl ether 581.82
    1,2-dichlorobenzene 156.95
    ethyl lactate 74.3
    propylene carbonate 156.61
    n-methylformamide 58.93
    2-pentanol 701.75
    n-pentane 112.38
    1-propoxy-2-propanol 663.39
    1-methoxy-2-propyl acetate 746.12
    2-(2-methoxypropoxy) propanol 333.93
    mesitylene 163.69
    ε-caprolactone 449.37
    p-cymene 101.63
    epichlorohydrin 618.71
    1,1,1-trichloroethane 308.54
    2-aminoethanol 38.15
    morpholine-4-carbaldehyde 280.23
    sulfolane 141.43
    2,2,4-trimethylpentane 35.49
    2-methyltetrahydrofuran 1381.14
    n-hexyl acetate 363.13
    isooctane 41.42
    2-(2-butoxyethoxy)ethanol 625.73
    sec-butyl acetate 300.94
    tert-butyl acetate 651.86
    decalin 28.56
    glycerin 22.19
    diglyme 1075.0
    acrylic acid 25.78
    isopropyl myristate 142.62
    n-butyric acid 397.67
    acetyl acetate 199.22
    di(2-ethylhexyl) phthalate 94.15
    ethyl propionate 242.5
    nitromethane 71.02
    1,2-diethoxyethane 1144.28
    benzonitrile 104.23
    trioctyl phosphate 69.59
    1-bromopropane 533.64
    gamma-valerolactone 606.71
    n-decanol 93.4
    triethyl phosphate 106.71
    4-methyl-2-pentanol 356.02
    propionitrile 121.65
    vinylene carbonate 111.39
    1,1,2-trichlorotrifluoroethane 147.39
    DMS 148.84
    cumene 89.44
    2-octanol 116.53
    2-hexanone 271.35
    octyl acetate 155.84
    limonene 152.03
    1,2-dimethoxyethane 680.69
    ethyl orthosilicate 145.16
    tributyl phosphate 84.94
    diacetone alcohol 419.09
    N,N-dimethylaniline 147.87
    acrylonitrile 55.89
    aniline 304.46
    1,3-propanediol 244.95
    bromobenzene 249.78
    dibromomethane 348.71
    1,1,2,2-tetrachloroethane 378.45
    2-methyl-cyclohexyl acetate 223.83
    tetrabutyl urea 104.63
    diisobutyl methanol 174.24
    2-phenylethanol 235.97
    styrene 148.08
    dioctyl adipate 167.19
    dimethyl sulfate 54.43
    ethyl butyrate 353.56
    methyl lactate 72.37
    butyl lactate 189.23
    diethyl carbonate 158.18
    propanediol butyl ether 209.11
    triethyl orthoformate 302.32
    p-tert-butyltoluene 106.04
    methyl 4-tert-butylbenzoate 210.62
    morpholine 1573.75
    tert-butylamine 548.44
    n-dodecanol 62.67
    dimethoxymethane 793.75
    ethylene carbonate 139.99
    cyrene 128.49
    2-ethoxyethyl acetate 559.15
    2-ethylhexyl acetate 401.98
    1,2,4-trichlorobenzene 169.74
    4-methylpyridine 479.54
    dibutyl ether 357.27
    2,6-dimethyl-4-heptanol 174.24
    DEF 387.13
    dimethyl isosorbide 447.32
    tetrachloroethylene 224.29
    eugenol 179.78
    triacetin 254.83
    span 80 235.14
    1,4-butanediol 32.31
    1,1-dichloroethane 444.41
    2-methyl-1-pentanol 277.73
    methyl formate 30.68
    2-methyl-1-butanol 591.66
    n-decane 20.19
    butyronitrile 279.35
    3,7-dimethyl-1-octanol 198.86
    1-chlorooctane 97.98
    1-chlorotetradecane 26.94
    n-nonane 18.0
    undecane 11.72
    tert-butylcyclohexane 29.96
    cyclooctane 36.08
    cyclopentanol 271.33
    tetrahydropyran 2188.61
    tert-amyl methyl ether 608.95
    2,5,8-trioxanonane 568.58
    1-hexene 184.24
    2-isopropoxyethanol 330.55
    2,2,2-trifluoroethanol 15.91
    methyl butyrate 249.33

    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