Tocotrienol

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  • Identifiers

    CAS number
    6829-55-6

    Molecular formula
    C26H38O2

    SMILES
    CC(=CCC/C(=C/CC/C(=C/CCC1(CCC2=C(O1)C=CC(=C2)O)C)/C)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 69.58%
    Fruity 51.12%
    Balsamic 43.72%
    Sweet 41.67%
    Woody 37.13%
    Waxy 33.25%
    Fresh 30.61%
    Powdery 30.2%
    Rose 29.07%
    Spicy 28.79%

     

    Flavor
    Woody 39.43%
    Wood 36.22%
    Balsam 33.09%
    Floral 30.24%
    Spice 28.85%
    Fresh 26.83%
    Spicy 26.03%
    Balsamic 25.46%
    Flower 24.22%
    Herbal 23.07%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.2

    pKa est.
    9.83 (weak base)

    Molecular weight
    382.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    513°C

    Flash point

    • 182.85 ˚C est.

  • Synonyms

    • Tocotrienol
    • Tocotrienols
    • 6829-55-6
    • 0867I0N41V
    • 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
    • DTXSID001021938
    • 2-methyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
    • RefChem:933163
    • KP2MW85SSQ
    • CHEBI:33235
    • DTXCID201506851
    • 807-459-3
    • CCRIS 7711
    • UNII-0867I0N41V
    • (R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol
    • 97530-73-9
    • Alpha tocotrienol
    • CHEMBL120643
    • SCHEMBL1448780
    • CHEBI:197268
    • DTXSID601336446
    • DB12647
    • NCGC00186586-01
    • 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol
    • Q27236375
    • 2-Methyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chroman-6-ol
    • 2-Methyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chroman-6-ol
    • 2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2-METHYL-2-(4,8,12-TRIMETHYL-3,7,11-TRIDECATRIENYL)-
    • 3,4-Dihydro-2-methyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-2H-1-benzopyran-6-ol
    • 6829-55-6

  • Applications

    Tocotrienol, a member of the vitamin E family, is primarily used as an antioxidant and vitamin E source in cosmetics and personal care formulations; in the food industry it is used as a nutraceutical ingredient or functional supplement to help preserve fats and oils in processed products; in agriculture and animal husbandry it is employed as a feed additive to supply a natural vitamin E source; in polymer technology it serves as an antioxidant stabilizer in plastics, coatings and inks; and it may be used as a vitamin E source in dietary supplements for humans or animals, product formulation and regulatory considerations permitting.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 34.11
    methanol 18.56
    isopropanol 19.89
    water 0.01
    ethyl acetate 102.38
    n-propanol 37.57
    acetone 23.56
    n-butanol 50.95
    acetonitrile 11.18
    DMF 18.1
    toluene 81.1
    isobutanol 25.16
    1,4-dioxane 160.15
    methyl acetate 44.56
    THF 283.64
    2-butanone 70.89
    n-pentanol 54.72
    sec-butanol 36.63
    n-hexane 10.5
    ethylene glycol 0.48
    NMP 30.07
    cyclohexane 17.64
    DMSO 27.11
    n-butyl acetate 121.21
    n-octanol 32.95
    chloroform 305.51
    n-propyl acetate 93.36
    acetic acid 17.18
    dichloromethane 235.95
    cyclohexanone 99.45
    propylene glycol 2.32
    isopropyl acetate 80.02
    DMAc 88.86
    2-ethoxyethanol 80.26
    isopentanol 53.15
    n-heptane 12.06
    ethyl formate 25.02
    1,2-dichloroethane 106.02
    n-hexanol 59.04
    2-methoxyethanol 48.68
    isobutyl acetate 77.9
    tetrachloromethane 28.08
    n-pentyl acetate 97.19
    transcutol 500.29
    n-heptanol 36.69
    ethylbenzene 55.8
    MIBK 62.43
    2-propoxyethanol 116.54
    tert-butanol 28.23
    MTBE 112.34
    2-butoxyethanol 84.14
    propionic acid 15.7
    o-xylene 44.21
    formic acid 3.0
    diethyl ether 136.9
    m-xylene 49.57
    p-xylene 54.02
    chlorobenzene 75.3
    dimethyl carbonate 13.81
    n-octane 4.4
    formamide 5.73
    cyclopentanone 61.67
    2-pentanone 68.24
    anisole 119.92
    cyclopentyl methyl ether 103.3
    gamma-butyrolactone 56.63
    1-methoxy-2-propanol 52.75
    pyridine 98.74
    3-pentanone 62.8
    furfural 57.3
    n-dodecane 3.56
    diethylene glycol 23.8
    diisopropyl ether 36.99
    tert-amyl alcohol 48.02
    acetylacetone 58.13
    n-hexadecane 4.25
    acetophenone 83.66
    methyl propionate 50.01
    isopentyl acetate 137.83
    trichloroethylene 206.41
    n-nonanol 40.27
    cyclohexanol 42.83
    benzyl alcohol 50.72
    2-ethylhexanol 58.06
    isooctanol 37.64
    dipropyl ether 116.77
    1,2-dichlorobenzene 76.22
    ethyl lactate 26.62
    propylene carbonate 45.69
    n-methylformamide 8.44
    2-pentanol 34.74
    n-pentane 7.05
    1-propoxy-2-propanol 96.74
    1-methoxy-2-propyl acetate 137.72
    2-(2-methoxypropoxy) propanol 123.35
    mesitylene 29.11
    ε-caprolactone 120.87
    p-cymene 38.28
    epichlorohydrin 150.03
    1,1,1-trichloroethane 102.73
    2-aminoethanol 4.17
    morpholine-4-carbaldehyde 79.43
    sulfolane 54.3
    2,2,4-trimethylpentane 8.14
    2-methyltetrahydrofuran 179.99
    n-hexyl acetate 117.41
    isooctane 5.3
    2-(2-butoxyethoxy)ethanol 159.17
    sec-butyl acetate 93.47
    tert-butyl acetate 95.88
    decalin 13.25
    glycerin 3.89
    diglyme 326.11
    acrylic acid 8.23
    isopropyl myristate 54.94
    n-butyric acid 56.26
    acetyl acetate 46.71
    di(2-ethylhexyl) phthalate 49.87
    ethyl propionate 82.81
    nitromethane 26.07
    1,2-diethoxyethane 261.63
    benzonitrile 40.53
    trioctyl phosphate 27.74
    1-bromopropane 114.31
    gamma-valerolactone 130.59
    n-decanol 27.45
    triethyl phosphate 56.65
    4-methyl-2-pentanol 29.79
    propionitrile 22.75
    vinylene carbonate 40.46
    1,1,2-trichlorotrifluoroethane 61.65
    DMS 49.22
    cumene 38.96
    2-octanol 23.89
    2-hexanone 88.14
    octyl acetate 61.55
    limonene 52.03
    1,2-dimethoxyethane 187.4
    ethyl orthosilicate 76.16
    tributyl phosphate 35.72
    diacetone alcohol 58.98
    N,N-dimethylaniline 76.48
    acrylonitrile 15.89
    aniline 47.24
    1,3-propanediol 15.11
    bromobenzene 99.44
    dibromomethane 151.28
    1,1,2,2-tetrachloroethane 180.7
    2-methyl-cyclohexyl acetate 117.91
    tetrabutyl urea 49.43
    diisobutyl methanol 35.5
    2-phenylethanol 71.57
    styrene 60.33
    dioctyl adipate 85.8
    dimethyl sulfate 17.36
    ethyl butyrate 115.21
    methyl lactate 13.04
    butyl lactate 52.29
    diethyl carbonate 62.77
    propanediol butyl ether 43.31
    triethyl orthoformate 119.6
    p-tert-butyltoluene 34.83
    methyl 4-tert-butylbenzoate 90.29
    morpholine 172.96
    tert-butylamine 20.38
    n-dodecanol 19.4
    dimethoxymethane 58.1
    ethylene carbonate 40.37
    cyrene 70.58
    2-ethoxyethyl acetate 145.98
    2-ethylhexyl acetate 129.84
    1,2,4-trichlorobenzene 87.38
    4-methylpyridine 101.7
    dibutyl ether 100.1
    2,6-dimethyl-4-heptanol 35.5
    DEF 66.98
    dimethyl isosorbide 215.63
    tetrachloroethylene 96.25
    eugenol 78.59
    triacetin 107.04
    span 80 85.25
    1,4-butanediol 6.46
    1,1-dichloroethane 86.4
    2-methyl-1-pentanol 71.31
    methyl formate 6.28
    2-methyl-1-butanol 50.77
    n-decane 7.7
    butyronitrile 38.15
    3,7-dimethyl-1-octanol 47.94
    1-chlorooctane 36.31
    1-chlorotetradecane 13.14
    n-nonane 6.39
    undecane 4.94
    tert-butylcyclohexane 12.72
    cyclooctane 7.29
    cyclopentanol 21.36
    tetrahydropyran 224.58
    tert-amyl methyl ether 97.68
    2,5,8-trioxanonane 221.88
    1-hexene 43.6
    2-isopropoxyethanol 75.15
    2,2,2-trifluoroethanol 4.69
    methyl butyrate 91.34

    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