Sesamin

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  • Identifiers

    CAS number
    607-80-7

    Molecular formula
    C20H18O6

    SMILES
    C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 56.83%
    Sweet 48.08%
    Spicy 33.77%
    Animal 31.03%
    Aromatic 28.51%
    Vanilla 28.34%
    Powdery 27.69%
    Phenolic 21.5%
    Anisic 20.63%
    Jasmin 19.99%

     

    Flavor
    Bitter 89.59%
    Naphthalic 18.84%
    Sweet-like 18.76%
    Cereal 18.32%
    Cedarleaf 17.98%
    Alkaline 17.82%
    Animal 17.22%
    Indole 17.16%
    Parsley 17.06%
    Very strong 17.01%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    5.32 (weak acid)

    Molecular weight
    354.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    586°C

    Melting point expt.

    • 123 - 124 °C

    Flash point

    • 211.01 ˚C est.

  • Synonyms

    • sesamin
    • 607-80-7
    • Fagarol
    • Sezamin
    • (+)-Sesamin
    • d-Sesamin
    • D-(+)-Sesamin
    • CHEBI:66470
    • NSC-36403
    • 5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
    • S7946O4P76
    • DTXSID301030528
    • 1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4-(methylenedioxy)phenyl)-, (1S,3aR,4S,6aR)-
    • 1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1S-(1alpha,3a alpha,4alpha,6a alpha))-
    • epi-sesamin
    • 5-((3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-1,3-benzodioxole
    • RefChem:47774
    • DTXCID701515609
    • Episesamin
    • (+/-)-Sesamin
    • Sesamin dl-form [MI]
    • Sesamin, (+/-)-
    • (+)-Segamin
    • MFCD00216134
    • FY3S29JVC9
    • pseudocubebin
    • 81602-22-4
    • (1S,3aR,4S,6aR)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan
    • PSEUDO CUBEBIN
    • M06046
    • (1S,3aR,4S,6aR)-1,4-bis(benzo[d][1,3]dioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan
    • 1,3-Benzodioxole, 5,5'-((1R,3as,4R,6as)-tetrahydro-1H,3h-furo(3,4-c)furan-1,4-diyl)bis-, rel-
    • SMR000445559
    • SR-01000777562
    • NSC 36403
    • UNII-FY3S29JVC9
    • AI3-00811
    • UNII-S7946O4P76
    • Sesamin CRS
    • Sesamin (Fagarol)
    • 5-[(3S,3aR,6S,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
    • Rel-(7S,7'S8R,8'R)-Sesamin
    • Sesamin (Standard)
    • SESAMIN [MI]
    • SESAMIN [WHO-DD]
    • Sesamin, analytical standard
    • SCHEMBL94517
    • SESAMIN D-FORM [MI]
    • MLS000728578
    • MLS002473316
    • CHEMBL252915
    • orb1304844
    • Sesamin, >=95%, crystalline
    • Sesamin, >=98% (HPLC)
    • SCHEMBL29988914
    • ACon0_000323
    • ACon1_002421
    • GTPL11372
    • HY-N0121R
    • MSK5401
    • PEYUIKBAABKQKQ-AFHBHXEDSA-N
    • HMS2232F11
    • HY-N0121
    • BDBM50542904
    • s2392
    • AKOS022168195
    • CCG-268081
    • EBC-446067
    • FS27823
    • NCGC00169864-01
    • NCGC00169864-02
    • 1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3aalpha,4alpha,6aalpha)-
    • 1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3aalpha,4alpha,6aalpha)-(+/-)-
    • 1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-, (1S,3aR,4S,6aR)-
    • AS-13527
    • SY076445
    • REL-(7S,7'S,8R,8'R)-SESAMIN
    • CS-0007831
    • NS00096653
    • SesaminSezamin; (+)-Sesamin; D-(+)-Sesamin
    • 607S807
    • A832882
    • Q3511416
    • SR-01000777562-3
    • SR-01000777562-4
    • BRD-K11631773-001-10-8
    • (1S,3aR,4S,6aR)-5,5'-(Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-1,3-benzodioxole
    • 5,5'-(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxol)
    • 5,5'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxole)
    • 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-1,3-BENZODIOXOLE
    • TETRAHYDRO-1,4-BIS(3,4-(METHYLENEDIOXY)PHENYL)-1H,3H-FURO(3,4-C)FURAN
    • 1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.)-
    • 1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.)-(+/-)-
    • 1,3-BENZODIOXOLE, 5,5'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS-, (1S-(1.ALPHA.,3A .ALPHA.,4.ALPHA.,6A .ALPHA.))-
    • 5-[(1S,3aR,4S,6aR)-4-(1,3-dioxaindan-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-1,3-dioxaindane
    • 607-80-7

  • Applications

    Sesamin (CAS 607-80-7) is a natural lignan derived from sesame seeds and is recognized as an antioxidant and bioactive compound; in cosmetics and personal care, it is commonly considered an antioxidant ingredient that can help protect formulas and skin from oxidative damage; in food processing and dietary supplements, sesamin is viewed as a nutraceutical candidate with potential to retard oxidation in foods and provide antioxidant benefits; in pharmaceutical research, it is investigated as a bioactive lignan and as a lead scaffold for the synthesis of related lignans; in industrial manufacturing, sesamin may be used as an intermediate in the preparation of lignan-based compounds; in polymers and plastics, it has been explored as an antioxidant stabilizer for polymer formulations in research settings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.71
    methanol 5.7
    isopropanol 3.1
    water 0.69
    ethyl acetate 19.43
    n-propanol 3.63
    acetone 20.87
    n-butanol 4.0
    acetonitrile 26.46
    DMF 57.37
    toluene 4.13
    isobutanol 2.88
    1,4-dioxane 27.93
    methyl acetate 20.0
    THF 56.08
    2-butanone 15.42
    n-pentanol 3.55
    sec-butanol 2.72
    n-hexane 0.17
    ethylene glycol 6.35
    NMP 30.63
    cyclohexane 0.39
    DMSO 54.2
    n-butyl acetate 9.14
    n-octanol 4.51
    chloroform 78.21
    n-propyl acetate 12.95
    acetic acid 39.77
    dichloromethane 72.86
    cyclohexanone 20.59
    propylene glycol 3.11
    isopropyl acetate 15.67
    DMAc 68.71
    2-ethoxyethanol 26.81
    isopentanol 5.06
    n-heptane 0.54
    ethyl formate 15.04
    1,2-dichloroethane 28.09
    n-hexanol 3.69
    2-methoxyethanol 36.58
    isobutyl acetate 9.22
    tetrachloromethane 5.48
    n-pentyl acetate 9.86
    transcutol 75.77
    n-heptanol 4.64
    ethylbenzene 2.4
    MIBK 13.07
    2-propoxyethanol 28.77
    tert-butanol 4.47
    MTBE 4.78
    2-butoxyethanol 20.6
    propionic acid 11.37
    o-xylene 3.05
    formic acid 31.29
    diethyl ether 7.0
    m-xylene 3.48
    p-xylene 3.43
    chlorobenzene 9.02
    dimethyl carbonate 30.44
    n-octane 0.36
    formamide 59.29
    cyclopentanone 39.84
    2-pentanone 13.78
    anisole 11.71
    cyclopentyl methyl ether 14.91
    gamma-butyrolactone 55.67
    1-methoxy-2-propanol 25.72
    pyridine 25.15
    3-pentanone 12.34
    furfural 53.78
    n-dodecane 0.47
    diethylene glycol 30.31
    diisopropyl ether 3.33
    tert-amyl alcohol 3.75
    acetylacetone 37.8
    n-hexadecane 0.55
    acetophenone 17.01
    methyl propionate 22.08
    isopentyl acetate 10.67
    trichloroethylene 83.59
    n-nonanol 5.49
    cyclohexanol 4.35
    benzyl alcohol 11.1
    2-ethylhexanol 3.86
    isooctanol 4.86
    dipropyl ether 7.25
    1,2-dichlorobenzene 12.54
    ethyl lactate 14.34
    propylene carbonate 26.04
    n-methylformamide 30.37
    2-pentanol 3.04
    n-pentane 0.2
    1-propoxy-2-propanol 17.94
    1-methoxy-2-propyl acetate 24.3
    2-(2-methoxypropoxy) propanol 25.79
    mesitylene 2.23
    ε-caprolactone 22.96
    p-cymene 3.08
    epichlorohydrin 75.2
    1,1,1-trichloroethane 19.67
    2-aminoethanol 7.18
    morpholine-4-carbaldehyde 56.12
    sulfolane 46.38
    2,2,4-trimethylpentane 0.26
    2-methyltetrahydrofuran 15.79
    n-hexyl acetate 12.02
    isooctane 0.23
    2-(2-butoxyethoxy)ethanol 30.4
    sec-butyl acetate 9.95
    tert-butyl acetate 15.6
    decalin 0.44
    glycerin 14.62
    diglyme 68.71
    acrylic acid 18.99
    isopropyl myristate 6.96
    n-butyric acid 17.02
    acetyl acetate 27.96
    di(2-ethylhexyl) phthalate 8.49
    ethyl propionate 15.14
    nitromethane 119.02
    1,2-diethoxyethane 18.36
    benzonitrile 15.87
    trioctyl phosphate 6.28
    1-bromopropane 6.44
    gamma-valerolactone 63.29
    n-decanol 4.25
    triethyl phosphate 11.42
    4-methyl-2-pentanol 3.75
    propionitrile 15.34
    vinylene carbonate 33.75
    1,1,2-trichlorotrifluoroethane 64.51
    DMS 17.48
    cumene 2.12
    2-octanol 3.23
    2-hexanone 10.27
    octyl acetate 8.22
    limonene 3.33
    1,2-dimethoxyethane 43.1
    ethyl orthosilicate 10.38
    tributyl phosphate 8.04
    diacetone alcohol 19.94
    N,N-dimethylaniline 7.99
    acrylonitrile 29.6
    aniline 8.61
    1,3-propanediol 12.43
    bromobenzene 9.38
    dibromomethane 27.31
    1,1,2,2-tetrachloroethane 49.62
    2-methyl-cyclohexyl acetate 11.13
    tetrabutyl urea 10.6
    diisobutyl methanol 3.52
    2-phenylethanol 11.4
    styrene 3.03
    dioctyl adipate 11.82
    dimethyl sulfate 45.94
    ethyl butyrate 13.27
    methyl lactate 19.74
    butyl lactate 11.98
    diethyl carbonate 11.99
    propanediol butyl ether 12.67
    triethyl orthoformate 12.99
    p-tert-butyltoluene 2.69
    methyl 4-tert-butylbenzoate 19.37
    morpholine 28.14
    tert-butylamine 2.05
    n-dodecanol 3.44
    dimethoxymethane 53.87
    ethylene carbonate 25.32
    cyrene 26.14
    2-ethoxyethyl acetate 20.14
    2-ethylhexyl acetate 7.95
    1,2,4-trichlorobenzene 15.31
    4-methylpyridine 16.58
    dibutyl ether 7.02
    2,6-dimethyl-4-heptanol 3.52
    DEF 24.14
    dimethyl isosorbide 41.86
    tetrachloroethylene 29.02
    eugenol 20.75
    triacetin 25.33
    span 80 14.92
    1,4-butanediol 5.78
    1,1-dichloroethane 18.21
    2-methyl-1-pentanol 3.98
    methyl formate 30.49
    2-methyl-1-butanol 3.85
    n-decane 0.74
    butyronitrile 11.28
    3,7-dimethyl-1-octanol 5.51
    1-chlorooctane 3.04
    1-chlorotetradecane 1.58
    n-nonane 0.57
    undecane 0.57
    tert-butylcyclohexane 0.34
    cyclooctane 0.29
    cyclopentanol 5.81
    tetrahydropyran 11.87
    tert-amyl methyl ether 5.17
    2,5,8-trioxanonane 51.12
    1-hexene 0.79
    2-isopropoxyethanol 17.89
    2,2,2-trifluoroethanol 34.47
    methyl butyrate 15.86

    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