beta-Tocotrienol

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  • Identifiers

    CAS number
    490-23-3

    Molecular formula
    C28H42O2

    SMILES
    CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Floral 60.28%
    Fruity 49.91%
    Woody 45.62%
    Balsamic 39.93%
    Sweet 39.58%
    Spicy 35.03%
    Powdery 31.81%
    Waxy 29.65%
    Fresh 24.87%
    Rose 24.77%

     

    Flavor
    Woody 44.5%
    Wood 36.54%
    Balsam 30.38%
    Spice 29.55%
    Floral 29.19%
    Spicy 27.17%
    Flower 25.51%
    Herbal 24.42%
    Fresh 24.07%
    Balsamic 23.54%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.9

    pKa est.
    9.17 (weak base)

    Molecular weight
    410.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    643°C

    Flash point

    • 178.52 ˚C est.

  • Synonyms

    • beta-Tocotrienol
    • 490-23-3
    • epsilon-Tocopherol
    • Tocotrienol, beta
    • CHH810ZM8C
    • DTXSID50883401
    • (2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
    • CHEBI:33275
    • J37.066E
    • (2R)-3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol
    • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl)-, (2R)-
    • 2H-1-benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)-
    • 2R,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol
    • (2R)-2,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
    • (2R)-3,4-dihydro-2,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol
    • 2R,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-chromen-6-ol
    • RefChem:591004
    • DTXCID301022935
    • 2,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol
    • 207-708-0
    • D-beta-Tocotrienol
    • .epsilon.-Tocopherol
    • (2R)-3,4-Dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-2H-1-benzopyran-6-ol
    • 2,5,8-Trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
    • 3,4-Dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyl-trideca-3,7,11-trienyl)-2H-1-benzopyran-6-ol
    • epsilon-Tokoferol
    • UNII-CHH810ZM8C
    • a-tocotrienol
    • beta -Tocotrienol
    • 2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,5,8-TRIMETHYL-2-(4,8,12-TRIMETHYL-3,7,11-TRIDECATRIENYL)-, (R-(E,E))-
    • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, [R-(E,E)]-
    • EINECS 207-708-0
    • D-beta- Tocotrienol
    • 5,8-Dimethyltocotrienol
    • .BETA.-TOCOTRIENOL
    • .EPSILON.-TOKOFEROL
    • Tocotrienol, 5,8-dimethyl
    • BIDD:PXR0058
    • SCHEMBL66599
    • D-.BETA.-TOCOTRIENOL
    • orb1705029
    • .BETA.-TOCOTRIENOL [MI]
    • MSK1564
    • BETA-TOCOTRIENOL [WHO-DD]
    • beta-Tocotrienol, analytical standard
    • LMPR02020055
    • AKOS040744870
    • HY-108693R
    • (2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol
    • [R-(E,E)]-3,4-Dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol
    • FT138218
    • MS-27089
    • DB-246857
    • HY-108693
    • CS-0029986
    • G13555
    • Q171542
    • (2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol
    • 6-Chromanol,2,5,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)- (8CI)
    • (2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol
    • (2R)-3,4-dihydro-2,5,8-trimethyl-2-[4,8,12-trimethyl-3E,7E,11-tridecatrien-1-yl]-2H-1-benzopyran-6-ol
    • 2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,5,8-TRIMETHYL-2- ((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIEN-1-YL)-, (2R)-
    • 2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,5,8-TRIMETHYL-2- ((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIENYL)-, (2R)-
    • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl)-, (2R)-
    • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)- (9CI)
    • 490-23-3

  • Applications

    beta-Tocotrienol (CAS 490-23-3) is a tocotrienol form of vitamin E used primarily as an antioxidant and stabilizer in a range of formulations; typical applications include cosmetics/personal care (antioxidant and stabilizing agent for oils and skin-care products), food processing/nutraceuticals (source of vitamin E and antioxidant to retard lipid oxidation in fats and foods), pharmaceuticals/nutraceutical formulations (ingredient in vitamin E supplements and to improve formulation stability), polymers/plastics and coatings/inks (antioxidant stabilizer for plastics, coatings, and inks), and household products to extend shelf life and formulation stability.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.79
    methanol 7.04
    isopropanol 10.89
    water 0.01
    ethyl acetate 72.46
    n-propanol 21.97
    acetone 23.67
    n-butanol 31.81
    acetonitrile 7.18
    DMF 21.42
    toluene 84.46
    isobutanol 19.22
    1,4-dioxane 116.44
    methyl acetate 36.31
    THF 221.88
    2-butanone 64.27
    n-pentanol 42.36
    sec-butanol 25.78
    n-hexane 15.26
    ethylene glycol 0.23
    NMP 48.6
    cyclohexane 18.18
    DMSO 18.26
    n-butyl acetate 121.8
    n-octanol 34.84
    chloroform 293.1
    n-propyl acetate 84.81
    acetic acid 12.01
    dichloromethane 219.49
    cyclohexanone 114.79
    propylene glycol 1.1
    isopropyl acetate 65.74
    DMAc 95.47
    2-ethoxyethanol 48.12
    isopentanol 38.5
    n-heptane 14.51
    ethyl formate 19.64
    1,2-dichloroethane 96.44
    n-hexanol 52.33
    2-methoxyethanol 22.94
    isobutyl acetate 84.3
    tetrachloromethane 33.44
    n-pentyl acetate 124.68
    transcutol 294.56
    n-heptanol 42.73
    ethylbenzene 69.92
    MIBK 60.01
    2-propoxyethanol 86.08
    tert-butanol 19.2
    MTBE 91.15
    2-butoxyethanol 82.8
    propionic acid 12.96
    o-xylene 49.94
    formic acid 1.84
    diethyl ether 96.23
    m-xylene 55.46
    p-xylene 76.25
    chlorobenzene 85.98
    dimethyl carbonate 12.68
    n-octane 5.67
    formamide 3.36
    cyclopentanone 80.3
    2-pentanone 64.06
    anisole 120.3
    cyclopentyl methyl ether 103.18
    gamma-butyrolactone 65.24
    1-methoxy-2-propanol 27.18
    pyridine 95.58
    3-pentanone 63.46
    furfural 60.11
    n-dodecane 3.92
    diethylene glycol 14.77
    diisopropyl ether 32.5
    tert-amyl alcohol 38.68
    acetylacetone 59.09
    n-hexadecane 4.77
    acetophenone 91.05
    methyl propionate 40.72
    isopentyl acetate 140.13
    trichloroethylene 207.41
    n-nonanol 43.56
    cyclohexanol 35.76
    benzyl alcohol 46.82
    2-ethylhexanol 61.73
    isooctanol 46.16
    dipropyl ether 102.81
    1,2-dichlorobenzene 87.4
    ethyl lactate 23.22
    propylene carbonate 46.58
    n-methylformamide 6.95
    2-pentanol 24.45
    n-pentane 7.41
    1-propoxy-2-propanol 76.39
    1-methoxy-2-propyl acetate 117.6
    2-(2-methoxypropoxy) propanol 107.06
    mesitylene 34.61
    ε-caprolactone 130.44
    p-cymene 45.32
    epichlorohydrin 132.98
    1,1,1-trichloroethane 110.7
    2-aminoethanol 2.01
    morpholine-4-carbaldehyde 78.36
    sulfolane 66.75
    2,2,4-trimethylpentane 9.4
    2-methyltetrahydrofuran 166.45
    n-hexyl acetate 141.5
    isooctane 5.84
    2-(2-butoxyethoxy)ethanol 121.45
    sec-butyl acetate 89.79
    tert-butyl acetate 85.7
    decalin 16.9
    glycerin 2.0
    diglyme 246.79
    acrylic acid 7.55
    isopropyl myristate 61.18
    n-butyric acid 39.98
    acetyl acetate 38.64
    di(2-ethylhexyl) phthalate 58.35
    ethyl propionate 73.89
    nitromethane 20.05
    1,2-diethoxyethane 184.84
    benzonitrile 40.46
    trioctyl phosphate 33.64
    1-bromopropane 102.21
    gamma-valerolactone 133.52
    n-decanol 29.44
    triethyl phosphate 59.04
    4-methyl-2-pentanol 23.91
    propionitrile 16.54
    vinylene carbonate 43.42
    1,1,2-trichlorotrifluoroethane 52.68
    DMS 52.81
    cumene 49.97
    2-octanol 30.8
    2-hexanone 97.99
    octyl acetate 70.13
    limonene 59.7
    1,2-dimethoxyethane 140.57
    ethyl orthosilicate 78.28
    tributyl phosphate 40.92
    diacetone alcohol 49.92
    N,N-dimethylaniline 84.33
    acrylonitrile 11.81
    aniline 41.91
    1,3-propanediol 7.38
    bromobenzene 113.98
    dibromomethane 143.39
    1,1,2,2-tetrachloroethane 173.09
    2-methyl-cyclohexyl acetate 125.64
    tetrabutyl urea 57.17
    diisobutyl methanol 35.56
    2-phenylethanol 74.91
    styrene 68.61
    dioctyl adipate 88.56
    dimethyl sulfate 19.12
    ethyl butyrate 111.17
    methyl lactate 9.64
    butyl lactate 56.37
    diethyl carbonate 61.43
    propanediol butyl ether 39.25
    triethyl orthoformate 111.83
    p-tert-butyltoluene 42.1
    methyl 4-tert-butylbenzoate 109.09
    morpholine 117.46
    tert-butylamine 14.89
    n-dodecanol 20.68
    dimethoxymethane 43.28
    ethylene carbonate 40.18
    cyrene 75.18
    2-ethoxyethyl acetate 149.13
    2-ethylhexyl acetate 141.41
    1,2,4-trichlorobenzene 102.48
    4-methylpyridine 105.81
    dibutyl ether 96.19
    2,6-dimethyl-4-heptanol 35.56
    DEF 66.12
    dimethyl isosorbide 203.36
    tetrachloroethylene 92.18
    eugenol 91.95
    triacetin 108.65
    span 80 84.46
    1,4-butanediol 4.44
    1,1-dichloroethane 77.58
    2-methyl-1-pentanol 64.27
    methyl formate 5.73
    2-methyl-1-butanol 41.74
    n-decane 9.33
    butyronitrile 26.8
    3,7-dimethyl-1-octanol 48.26
    1-chlorooctane 43.14
    1-chlorotetradecane 15.06
    n-nonane 7.59
    undecane 5.64
    tert-butylcyclohexane 16.17
    cyclooctane 8.1
    cyclopentanol 19.76
    tetrahydropyran 185.25
    tert-amyl methyl ether 85.41
    2,5,8-trioxanonane 164.6
    1-hexene 54.61
    2-isopropoxyethanol 56.43
    2,2,2-trifluoroethanol 4.26
    methyl butyrate 85.18

    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