Alpha-Tocotrienol

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  • Identifiers

    CAS number
    1721-51-3

    Molecular formula
    C29H44O2

    SMILES
    CC1=C(C2=C(CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=C1O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 54.66%
    Fruity 48.06%
    Woody 47.65%
    Sweet 38.78%
    Spicy 38.55%
    Balsamic 38.28%
    Powdery 31.51%
    Waxy 27.87%
    Dry 25.18%
    Orris 23.03%

     

    Flavor
    Woody 45.06%
    Wood 35.66%
    Balsam 29.5%
    Spice 29.31%
    Spicy 28.04%
    Floral 27.73%
    Herbal 25.64%
    Flower 25.48%
    Mild 23.33%
    Fresh 23.07%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.3

    pKa est.
    8.49 (weak base)

    Molecular weight
    424.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    690°C

    Flash point

    • 177.04 ˚C est.

  • Synonyms

    • alpha-Tocotrienol
    • (R)-alpha-Tocotrienol
    • (2R,3'E,7'E)-alpha-Tocotrienol
    • 1721-51-3
    • (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol
    • B6LXL1832Y
    • Tocotrienol, alpha
    • (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
    • CHEBI:33270
    • DTXSID901019976
    • (2R)-2,5,7,8-Tetramethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)chroman-6-ol
    • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl)-, (2R)-
    • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, (R-(E,E))-
    • 2R,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol
    • (2R)-2,5,7,8-tetramethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
    • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, [R-(E,E)]-
    • 2H-1-benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)-
    • 2R,5,7,8-tetramethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-chromen-6-ol
    • RefChem:111399
    • DTXCID101477835
    • 58864-81-6
    • D-alpha-Tocotrienol
    • zeta1-Tocopherol
    • D-|A-Tocotrienol
    • MFCD11045308
    • (R)-a-Tocotrienol
    • (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol
    • D-a-Tocotrienol (Rice) (>75%)
    • alpha-Tocotrienol [MI]
    • UNII-B6LXL1832Y
    • alpha -Tocotrienol
    • .alpha.-Tocotrienol
    • delta-alpha-tocotrienol
    • D-ALPHA TOCOTRIENOL
    • D-.ALPHA.-TOCOTRIENOL
    • SCHEMBL242672
    • CHEMBL120276
    • orb1297955
    • Tocotrienol, 5,7,8-trimethyl
    • SCHEMBL29439361
    • (R)-.ALPHA.-TOCOTRIENOL
    • MSK1563
    • .ALPHA.-TOCOTRIENOL [MI]
    • HMS3650C04
    • ALPHA-TOCOTRIENOL [WHO-DD]
    • LMPR02020054
    • alpha-Tocotrienol, analytical standard
    • VITAMIN E (ALPHA-TOCOTRIENOL)
    • AKOS027326801
    • EBC-616044
    • HY-129459R
    • NCGC00253538-02
    • AS-78670
    • DA-68906
    • FT138156
    • HY-129459
    • CS-0105636
    • NS00125196
    • (2R,3'E,7'E)-.ALPHA.-TOCOTRIENOL
    • D-alpha-Tocotrienol, analytical reference material
    • Q171833
    • SR-01000946263
    • SR-01000946263-1
    • (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol
    • (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-2H-1-benzopyran-6-ol
    • (R)-2,5,7,8-Tetramethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chroman-6-ol
    • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)- (9CI)
    • 58864-81-6

  • Applications

    Alpha-Tocotrienol (CAS 1721-51-3) is a tocotrienol form of vitamin E, used primarily as an antioxidant in cosmetics and personal care formulations to protect oils and other oxidation-prone ingredients; it is employed as an antioxidant additive in food processing and fortified foods and as a nutraceutical ingredient in dietary supplements; it is studied and applied as an oxidation stabilizer for polymers and plastics, as well as in coatings and inks to improve stability; in agriculture it may be used as an additive in animal feeds to protect lipids from oxidation and extend shelf life.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.78
    methanol 2.94
    isopropanol 4.37
    water 0.01
    ethyl acetate 39.09
    n-propanol 9.49
    acetone 12.26
    n-butanol 14.51
    acetonitrile 3.66
    DMF 12.71
    toluene 58.05
    isobutanol 8.96
    1,4-dioxane 65.41
    methyl acetate 19.07
    THF 132.53
    2-butanone 36.12
    n-pentanol 23.2
    sec-butanol 12.2
    n-hexane 11.88
    ethylene glycol 0.11
    NMP 36.33
    cyclohexane 12.13
    DMSO 9.62
    n-butyl acetate 79.9
    n-octanol 22.15
    chloroform 177.76
    n-propyl acetate 51.52
    acetic acid 6.3
    dichloromethane 135.15
    cyclohexanone 77.8
    propylene glycol 0.47
    isopropyl acetate 38.19
    DMAc 59.7
    2-ethoxyethanol 24.78
    isopentanol 19.86
    n-heptane 11.15
    ethyl formate 10.58
    1,2-dichloroethane 56.05
    n-hexanol 29.92
    2-methoxyethanol 10.36
    isobutyl acetate 54.15
    tetrachloromethane 22.57
    n-pentyl acetate 88.19
    transcutol 158.65
    n-heptanol 27.59
    ethylbenzene 54.32
    MIBK 36.88
    2-propoxyethanol 47.83
    tert-butanol 8.89
    MTBE 52.06
    2-butoxyethanol 52.44
    propionic acid 7.03
    o-xylene 37.23
    formic acid 0.97
    diethyl ether 50.75
    m-xylene 40.11
    p-xylene 59.49
    chlorobenzene 58.81
    dimethyl carbonate 7.16
    n-octane 4.26
    formamide 1.81
    cyclopentanone 53.55
    2-pentanone 36.93
    anisole 90.4
    cyclopentyl methyl ether 67.07
    gamma-butyrolactone 42.04
    1-methoxy-2-propanol 12.75
    pyridine 63.26
    3-pentanone 39.0
    furfural 40.1
    n-dodecane 2.72
    diethylene glycol 7.3
    diisopropyl ether 20.44
    tert-amyl alcohol 20.8
    acetylacetone 35.04
    n-hexadecane 3.35
    acetophenone 66.59
    methyl propionate 22.35
    isopentyl acetate 93.57
    trichloroethylene 127.79
    n-nonanol 28.69
    cyclohexanol 19.56
    benzyl alcohol 30.1
    2-ethylhexanol 40.44
    isooctanol 30.88
    dipropyl ether 69.81
    1,2-dichlorobenzene 63.16
    ethyl lactate 13.08
    propylene carbonate 28.55
    n-methylformamide 3.71
    2-pentanol 12.3
    n-pentane 4.83
    1-propoxy-2-propanol 44.58
    1-methoxy-2-propyl acetate 73.91
    2-(2-methoxypropoxy) propanol 72.23
    mesitylene 25.82
    ε-caprolactone 87.37
    p-cymene 36.34
    epichlorohydrin 80.07
    1,1,1-trichloroethane 70.26
    2-aminoethanol 0.9
    morpholine-4-carbaldehyde 50.48
    sulfolane 45.46
    2,2,4-trimethylpentane 7.02
    2-methyltetrahydrofuran 101.92
    n-hexyl acetate 96.21
    isooctane 4.21
    2-(2-butoxyethoxy)ethanol 76.95
    sec-butyl acetate 59.77
    tert-butyl acetate 57.38
    decalin 14.1
    glycerin 0.92
    diglyme 156.3
    acrylic acid 4.16
    isopropyl myristate 44.78
    n-butyric acid 21.14
    acetyl acetate 22.89
    di(2-ethylhexyl) phthalate 42.68
    ethyl propionate 46.55
    nitromethane 11.02
    1,2-diethoxyethane 114.85
    benzonitrile 25.48
    trioctyl phosphate 23.29
    1-bromopropane 62.66
    gamma-valerolactone 86.05
    n-decanol 19.01
    triethyl phosphate 42.67
    4-methyl-2-pentanol 13.42
    propionitrile 8.45
    vinylene carbonate 26.74
    1,1,2-trichlorotrifluoroethane 30.99
    DMS 33.9
    cumene 39.95
    2-octanol 20.28
    2-hexanone 64.5
    octyl acetate 49.57
    limonene 46.52
    1,2-dimethoxyethane 84.27
    ethyl orthosilicate 58.96
    tributyl phosphate 28.32
    diacetone alcohol 29.71
    N,N-dimethylaniline 64.9
    acrylonitrile 6.28
    aniline 25.61
    1,3-propanediol 3.2
    bromobenzene 82.48
    dibromomethane 90.27
    1,1,2,2-tetrachloroethane 107.48
    2-methyl-cyclohexyl acetate 97.01
    tetrabutyl urea 41.12
    diisobutyl methanol 23.85
    2-phenylethanol 51.51
    styrene 51.55
    dioctyl adipate 65.05
    dimethyl sulfate 11.95
    ethyl butyrate 79.29
    methyl lactate 5.0
    butyl lactate 35.86
    diethyl carbonate 41.47
    propanediol butyl ether 22.76
    triethyl orthoformate 81.76
    p-tert-butyltoluene 33.61
    methyl 4-tert-butylbenzoate 84.33
    morpholine 64.65
    tert-butylamine 7.34
    n-dodecanol 13.46
    dimethoxymethane 22.3
    ethylene carbonate 24.15
    cyrene 53.49
    2-ethoxyethyl acetate 100.48
    2-ethylhexyl acetate 100.24
    1,2,4-trichlorobenzene 75.29
    4-methylpyridine 70.23
    dibutyl ether 64.68
    2,6-dimethyl-4-heptanol 23.85
    DEF 40.65
    dimethyl isosorbide 146.34
    tetrachloroethylene 56.97
    eugenol 66.98
    triacetin 73.01
    span 80 55.65
    1,4-butanediol 2.16
    1,1-dichloroethane 43.12
    2-methyl-1-pentanol 39.76
    methyl formate 3.11
    2-methyl-1-butanol 21.76
    n-decane 6.69
    butyronitrile 14.17
    3,7-dimethyl-1-octanol 31.03
    1-chlorooctane 29.8
    1-chlorotetradecane 10.38
    n-nonane 5.31
    undecane 3.97
    tert-butylcyclohexane 13.3
    cyclooctane 5.97
    cyclopentanol 10.97
    tetrahydropyran 106.84
    tert-amyl methyl ether 54.8
    2,5,8-trioxanonane 110.25
    1-hexene 38.12
    2-isopropoxyethanol 31.16
    2,2,2-trifluoroethanol 2.37
    methyl butyrate 53.4

    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