(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl (+-)-retinoate

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  • Identifiers

    CAS number
    40516-48-1

    Molecular formula
    C49H76O3

    SMILES
    CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC2=C(C3=C(C(=C2C)C)O[C@](CC3)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)/C)/C

    Safety labels

  • Odor profile

    Fragrance
    Woody 60.09%
    Floral 57.25%
    Fruity 42.22%
    Balsamic 40.64%
    Powdery 38.29%
    Waxy 34.54%
    Sweet 33.8%
    Amber 30.09%
    Sandalwood 29.98%
    Dry 28.07%

     

    Flavor
    Woody 45.83%
    Herbal 35.57%
    Wood 30.6%
    Balsam 24.73%
    Spice 22.47%
    Herb 20.98%
    Diterpene 20.83%
    Low 20.61%
    Oriental 20.44%
    Sandalwood 20.12%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    16.9

    pKa est.
    8.05 (weak base)

    Molecular weight
    713.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    762°C

    Flash point

    • 235.2 ˚C est.

  • Synonyms

    • Tocoretinate
    • tretinoin tocoferil
    • 40516-48-1
    • CTD060B1SS
    • DTXSID6046923
    • olcenon
    • DTXCID4026923
    • L-300
    • N-021
    • Tretinoine tocoferil
    • Tretinoina tocoferilo
    • [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
    • ((2R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
    • tretinoinum tocoferilum
    • RefChem:905826
    • (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl (+-)-retinoate
    • 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate
    • Tocopheryl retinoate
    • 40516-49-2
    • Tretinoin tocoferil [INN]
    • d-alpha-Tocopheryl Retinoate
    • UNII-CTD060B1SS
    • dl-alpha-TocopherylRetinoate
    • Tretinoin tocoferil (JAN)
    • 0WN694NBMM
    • NCGC00181354-01
    • [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
    • L300
    • dl-?-Tocopheryl Retinoate
    • TRETINOIN TOCOFERIL [JAN]
    • Toco-retinoate
    • (+-)-(2R*)-2,5,7,8-Tetramethyl-2-((4R*,8R*)-4,8,12-trimethyltridecyl)-6-chromanyl retinoate
    • AC1NQZMB
    • alpha-Tocopheryl retinoate
    • UNII-0WN694NBMM
    • Tocorretinate
    • dl-alpha-Tocopheryl Retinoate
    • N021
    • TOCORETINATE [MI]
    • TOCORETINATE [JAN]
    • SCHEMBL668391
    • CHEMBL262520
    • orb2814724
    • CHEBI:32240
    • RIQIJXOWVAHQES-UNAKLNRMSA-N
    • .ALPHA.-TOCOPHERYL RETINOATE
    • Tox21_112812
    • AC-790
    • TRETINOIN TOCOFERIL [WHO-DD]
    • AKOS015961939
    • D-.ALPHA.-TOCOPHEROL RETINOATE
    • D-.ALPHA.-TOCOPHERYL RETINOATE
    • CAS-40516-48-1
    • D01516
    • 516T481
    • RETINOIC ACID .ALPHA.-TOCOPHERYL ESTER [MI]
    • Q27114835
    • (+/-)-(2R*)-2,5,7,8-TETRAMETHYL-2-((4R*,8R*)-4,8,12-TRIMETHYLTRIDECYL)-6-CHROMANYL RETINOATE
    • (R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate
    • O~15~-{(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl}retinoic acid
    • Retinoic Acid (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl Ester; [2R-[2R*(4R*,8R*)]]-Retinoic Acid 3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl Ester; d-a-Tocopherol Retinoate; a-Tocopheryl Retinoate
    • RETINOIC ACID, (2R)-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-((4R,8R)-4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL ESTER
    • RETINOIC ACID, (2R)-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-((4R,8R)-4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL ESTER, (+/-)-
    • RETINOIC ACID, 3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL ESTER, (2R*(4R*,8R*))-(+/-)-
    • Retinoic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, (2R-(2R*(4R*,8R*)))-
    • 40516-49-2

  • Applications

    (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl (+-)-retinoate (CAS 40516-48-1) has practical applications across several industries, including cosmetics/personal care where it is used as a vitamin A ester providing a stable retinol source for skin-care formulations; in pharmaceuticals/dermatology it is often evaluated as a retinoid precursor or supporting agent in topical formulations; in nutraceuticals/dietary supplements it may be used as a vitamin A ester within supplement products, subject to regulatory constraints; and in industrial manufacturing it functions as an intermediate for the synthesis of retinoid compounds and analogs, supporting research and development and formulation work.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.9
    methanol 2.34
    isopropanol 2.04
    water 0.0
    ethyl acetate 22.8
    n-propanol 8.2
    acetone 10.19
    n-butanol 9.09
    acetonitrile 3.23
    DMF 13.85
    toluene 40.63
    isobutanol 6.45
    1,4-dioxane 28.09
    methyl acetate 13.54
    THF 75.38
    2-butanone 30.69
    n-pentanol 14.7
    sec-butanol 7.58
    n-hexane 4.03
    ethylene glycol 0.11
    NMP 72.0
    cyclohexane 3.63
    DMSO 7.17
    n-butyl acetate 35.18
    n-octanol 9.35
    chloroform 152.74
    n-propyl acetate 30.14
    acetic acid 7.25
    dichloromethane 118.26
    cyclohexanone 69.1
    propylene glycol 0.5
    isopropyl acetate 19.16
    DMAc 51.66
    2-ethoxyethanol 15.46
    isopentanol 9.8
    n-heptane 3.03
    ethyl formate 8.83
    1,2-dichloroethane 47.95
    n-hexanol 13.14
    2-methoxyethanol 7.59
    isobutyl acetate 27.09
    tetrachloromethane 15.88
    n-pentyl acetate 44.76
    transcutol 60.17
    n-heptanol 13.76
    ethylbenzene 29.01
    MIBK 20.9
    2-propoxyethanol 28.87
    tert-butanol 2.9
    MTBE 16.37
    2-butoxyethanol 30.04
    propionic acid 7.54
    o-xylene 22.24
    formic acid 1.36
    diethyl ether 17.31
    m-xylene 25.47
    p-xylene 31.14
    chlorobenzene 59.46
    dimethyl carbonate 6.81
    n-octane 1.16
    formamide 2.02
    cyclopentanone 61.15
    2-pentanone 27.51
    anisole 46.1
    cyclopentyl methyl ether 44.25
    gamma-butyrolactone 53.57
    1-methoxy-2-propanol 9.03
    pyridine 62.87
    3-pentanone 28.61
    furfural 46.09
    n-dodecane 0.67
    diethylene glycol 4.08
    diisopropyl ether 6.28
    tert-amyl alcohol 9.61
    acetylacetone 23.58
    n-hexadecane 0.82
    acetophenone 44.89
    methyl propionate 20.41
    isopentyl acetate 39.66
    trichloroethylene 133.43
    n-nonanol 12.06
    cyclohexanol 12.35
    benzyl alcohol 22.93
    2-ethylhexanol 16.32
    isooctanol 14.43
    dipropyl ether 22.93
    1,2-dichlorobenzene 57.0
    ethyl lactate 9.73
    propylene carbonate 29.29
    n-methylformamide 5.31
    2-pentanol 6.29
    n-pentane 2.01
    1-propoxy-2-propanol 24.25
    1-methoxy-2-propyl acetate 37.17
    2-(2-methoxypropoxy) propanol 33.27
    mesitylene 12.97
    ε-caprolactone 77.69
    p-cymene 15.72
    epichlorohydrin 83.19
    1,1,1-trichloroethane 54.01
    2-aminoethanol 0.95
    morpholine-4-carbaldehyde 46.75
    sulfolane 56.77
    2,2,4-trimethylpentane 2.61
    2-methyltetrahydrofuran 63.54
    n-hexyl acetate 43.19
    isooctane 1.25
    2-(2-butoxyethoxy)ethanol 35.07
    sec-butyl acetate 28.73
    tert-butyl acetate 24.56
    decalin 4.66
    glycerin 0.8
    diglyme 62.02
    acrylic acid 5.63
    isopropyl myristate 14.54
    n-butyric acid 18.49
    acetyl acetate 14.64
    di(2-ethylhexyl) phthalate 21.93
    ethyl propionate 27.73
    nitromethane 12.21
    1,2-diethoxyethane 33.58
    benzonitrile 18.86
    trioctyl phosphate 11.71
    1-bromopropane 42.88
    gamma-valerolactone 92.97
    n-decanol 7.36
    triethyl phosphate 19.47
    4-methyl-2-pentanol 5.94
    propionitrile 7.41
    vinylene carbonate 30.3
    1,1,2-trichlorotrifluoroethane 36.35
    DMS 20.13
    cumene 18.26
    2-octanol 8.76
    2-hexanone 41.55
    octyl acetate 19.32
    limonene 19.01
    1,2-dimethoxyethane 33.69
    ethyl orthosilicate 23.48
    tributyl phosphate 13.86
    diacetone alcohol 17.61
    N,N-dimethylaniline 32.66
    acrylonitrile 6.71
    aniline 24.36
    1,3-propanediol 2.27
    bromobenzene 80.05
    dibromomethane 75.54
    1,1,2,2-tetrachloroethane 101.81
    2-methyl-cyclohexyl acetate 43.99
    tetrabutyl urea 20.0
    diisobutyl methanol 7.51
    2-phenylethanol 31.23
    styrene 30.71
    dioctyl adipate 26.26
    dimethyl sulfate 12.77
    ethyl butyrate 33.31
    methyl lactate 5.42
    butyl lactate 24.85
    diethyl carbonate 17.24
    propanediol butyl ether 13.0
    triethyl orthoformate 33.41
    p-tert-butyltoluene 14.02
    methyl 4-tert-butylbenzoate 45.56
    morpholine 39.3
    tert-butylamine 2.38
    n-dodecanol 4.51
    dimethoxymethane 16.07
    ethylene carbonate 23.81
    cyrene 38.99
    2-ethoxyethyl acetate 52.04
    2-ethylhexyl acetate 43.17
    1,2,4-trichlorobenzene 76.69
    4-methylpyridine 62.49
    dibutyl ether 17.35
    2,6-dimethyl-4-heptanol 7.51
    DEF 31.22
    dimethyl isosorbide 66.95
    tetrachloroethylene 53.14
    eugenol 37.09
    triacetin 39.19
    span 80 30.46
    1,4-butanediol 1.5
    1,1-dichloroethane 39.64
    2-methyl-1-pentanol 20.98
    methyl formate 4.13
    2-methyl-1-butanol 14.1
    n-decane 1.74
    butyronitrile 10.5
    3,7-dimethyl-1-octanol 11.2
    1-chlorooctane 10.65
    1-chlorotetradecane 3.04
    n-nonane 1.39
    undecane 1.0
    tert-butylcyclohexane 4.15
    cyclooctane 1.88
    cyclopentanol 9.9
    tetrahydropyran 51.22
    tert-amyl methyl ether 22.28
    2,5,8-trioxanonane 38.37
    1-hexene 17.29
    2-isopropoxyethanol 16.8
    2,2,2-trifluoroethanol 2.46
    methyl butyrate 35.22

    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