Arctiin

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  • Identifiers

    CAS number
    20362-31-6

    Molecular formula
    C27H34O11

    SMILES
    COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 52.08%
    Odorless 51.82%
    Sweet 39.35%
    Spicy 30.51%
    Creamy 26.53%
    Milky 26.34%
    Balsamic 24.02%
    Powdery 22.07%
    Warm 20.09%
    Phenolic 19.69%

     

    Flavor
    Bitter 78.53%
    Bland 32.98%
    Sweet-like 25.45%
    Odorless 24.59%
    Cedarleaf 21.59%
    Parsley 21.45%
    Eugenol 20.28%
    Lovage 20.22%
    Naphthalic 19.61%
    Ethyl benzoate 19.48%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.44 (neutral)

    Molecular weight
    534.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2647°C

    Flash point

    • 222.84 ˚C est.

  • Synonyms

    • Arctiin
    • 20362-31-6
    • Arctigenin-4-glucoside
    • TM5RQ949K7
    • DTXSID20942519
    • NSC-315527
    • 2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-, (3R-trans)-
    • (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
    • (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-{[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl}oxolan-2-one
    • NSC315527
    • (3R,4R)-4-((3,4-dimethoxyphenyl)methyl)-3-((3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl)oxolan-2-one
    • RefChem:28095
    • DTXCID101511516
    • (-)-Arctiin
    • MFCD00870630
    • NSC 315527
    • 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R,4R)-
    • CHEBI:80793
    • (3R,4R)-4-(3,4-Dimethoxybenzyl)-3-(3-methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl)dihydrofuran-2(3H)-one
    • Arctii
    • (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one
    • UNII-TM5RQ949K7
    • CCRIS 8412
    • XOJVHLIYNSOZOO-SWOBOCGESA-N
    • Arctii;NSC 315527;Arctigenin-4-glucoside
    • SCHEMBL381867
    • Arctiin(NSC 315527)?
    • CHEMBL388452
    • MEGxp0_000527
    • orb1305048
    • SCHEMBL29350536
    • SCHEMBL30565113
    • ACon1_001261
    • BDBM50524082
    • s4738
    • AKOS015895721
    • Arctiin, >=95% (LC/MS-ELSD)
    • CCG-269936
    • EBC-465090
    • MA08140
    • NCGC00169522-01
    • NCGC00169522-02
    • (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one
    • 4-[(3,4-Dimethoxyphenyl)methyl]-3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-(3R,4R)-2(3H)-furanone
    • AS-18734
    • DA-50675
    • SY110726
    • C16915
    • 362A316
    • Q4787606
    • BRD-K02568760-001-01-7
    • (3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]-3-[[4-(|_-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-2(3H)-furanone
    • 2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-, (3R,4R)-
    • 2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-, (3R-TRANS)-
    • 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(|A-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R,4R)-
    • 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R,4R)-
    • 4-({(3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenyl beta-D-glucopyranoside
    • 20362-31-6

  • Applications

    Arctiin (CAS 20362-31-6) is a natural lignan glycoside predominantly studied in phytochemical and biomedical research. In practical terms, extracts containing arctiin are routinely evaluated for cosmetics and personal care formulations due to reported antioxidant and anti-inflammatory activities, and the compound is also investigated as a bioactive constituent in nutraceutical and botanical supplement products. In natural product chemistry and analytical laboratories, arctiin serves as a reference marker for quality control of burdock root extracts, and it may be used as an intermediate or lead scaffold in the development of lignan derivatives for pharmaceutical research. Its use remains subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.97
    methanol 5.32
    isopropanol 1.36
    water 0.28
    ethyl acetate 1.24
    n-propanol 1.82
    acetone 5.33
    n-butanol 1.48
    acetonitrile 1.39
    DMF 18.54
    toluene 0.46
    isobutanol 0.97
    1,4-dioxane 7.14
    methyl acetate 1.86
    THF 16.39
    2-butanone 2.94
    n-pentanol 1.04
    sec-butanol 1.17
    n-hexane 0.03
    ethylene glycol 3.77
    NMP 17.44
    cyclohexane 0.07
    DMSO 69.55
    n-butyl acetate 0.37
    n-octanol 1.55
    chloroform 2.92
    n-propyl acetate 0.55
    acetic acid 14.29
    dichloromethane 2.74
    cyclohexanone 5.7
    propylene glycol 3.39
    isopropyl acetate 0.87
    DMAc 26.33
    2-ethoxyethanol 7.05
    isopentanol 0.97
    n-heptane 0.07
    ethyl formate 1.94
    1,2-dichloroethane 1.64
    n-hexanol 0.64
    2-methoxyethanol 13.65
    isobutyl acetate 0.33
    tetrachloromethane 0.38
    n-pentyl acetate 1.66
    transcutol 13.47
    n-heptanol 1.48
    ethylbenzene 0.2
    MIBK 1.18
    2-propoxyethanol 4.89
    tert-butanol 1.23
    MTBE 0.72
    2-butoxyethanol 5.4
    propionic acid 2.96
    o-xylene 0.36
    formic acid 13.78
    diethyl ether 0.96
    m-xylene 0.29
    p-xylene 0.24
    chlorobenzene 0.46
    dimethyl carbonate 3.34
    n-octane 0.06
    formamide 13.35
    cyclopentanone 9.58
    2-pentanone 2.21
    anisole 0.77
    cyclopentyl methyl ether 2.11
    gamma-butyrolactone 10.31
    1-methoxy-2-propanol 8.12
    pyridine 3.46
    3-pentanone 1.6
    furfural 8.27
    n-dodecane 0.05
    diethylene glycol 6.75
    diisopropyl ether 0.2
    tert-amyl alcohol 1.17
    acetylacetone 4.8
    n-hexadecane 0.06
    acetophenone 1.26
    methyl propionate 2.1
    isopentyl acetate 0.44
    trichloroethylene 4.0
    n-nonanol 1.64
    cyclohexanol 1.42
    benzyl alcohol 1.55
    2-ethylhexanol 0.36
    isooctanol 1.02
    dipropyl ether 0.62
    1,2-dichlorobenzene 0.53
    ethyl lactate 1.49
    propylene carbonate 2.69
    n-methylformamide 8.41
    2-pentanol 0.71
    n-pentane 0.04
    1-propoxy-2-propanol 2.76
    1-methoxy-2-propyl acetate 1.56
    2-(2-methoxypropoxy) propanol 4.57
    mesitylene 0.16
    ε-caprolactone 4.1
    p-cymene 0.17
    epichlorohydrin 8.82
    1,1,1-trichloroethane 0.75
    2-aminoethanol 4.18
    morpholine-4-carbaldehyde 17.19
    sulfolane 24.09
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 2.92
    n-hexyl acetate 1.93
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 6.7
    sec-butyl acetate 0.35
    tert-butyl acetate 1.0
    decalin 0.04
    glycerin 10.21
    diglyme 11.47
    acrylic acid 5.46
    isopropyl myristate 0.7
    n-butyric acid 2.99
    acetyl acetate 1.73
    di(2-ethylhexyl) phthalate 1.14
    ethyl propionate 0.65
    nitromethane 18.12
    1,2-diethoxyethane 2.37
    benzonitrile 0.95
    trioctyl phosphate 0.9
    1-bromopropane 0.5
    gamma-valerolactone 19.46
    n-decanol 1.04
    triethyl phosphate 0.55
    4-methyl-2-pentanol 0.41
    propionitrile 1.08
    vinylene carbonate 3.23
    1,1,2-trichlorotrifluoroethane 14.88
    DMS 1.62
    cumene 0.14
    2-octanol 0.96
    2-hexanone 0.99
    octyl acetate 1.22
    limonene 0.27
    1,2-dimethoxyethane 7.2
    ethyl orthosilicate 0.53
    tributyl phosphate 0.77
    diacetone alcohol 3.47
    N,N-dimethylaniline 0.75
    acrylonitrile 2.21
    aniline 1.2
    1,3-propanediol 5.34
    bromobenzene 0.37
    dibromomethane 1.28
    1,1,2,2-tetrachloroethane 3.38
    2-methyl-cyclohexyl acetate 0.59
    tetrabutyl urea 1.56
    diisobutyl methanol 0.26
    2-phenylethanol 1.03
    styrene 0.22
    dioctyl adipate 1.45
    dimethyl sulfate 8.06
    ethyl butyrate 0.48
    methyl lactate 4.92
    butyl lactate 2.28
    diethyl carbonate 0.38
    propanediol butyl ether 5.92
    triethyl orthoformate 0.68
    p-tert-butyltoluene 0.16
    methyl 4-tert-butylbenzoate 3.06
    morpholine 7.81
    tert-butylamine 0.39
    n-dodecanol 0.66
    dimethoxymethane 11.09
    ethylene carbonate 2.38
    cyrene 6.56
    2-ethoxyethyl acetate 3.38
    2-ethylhexyl acetate 0.31
    1,2,4-trichlorobenzene 0.85
    4-methylpyridine 1.98
    dibutyl ether 0.87
    2,6-dimethyl-4-heptanol 0.26
    DEF 3.92
    dimethyl isosorbide 5.48
    tetrachloroethylene 2.42
    eugenol 3.16
    triacetin 3.55
    span 80 4.26
    1,4-butanediol 2.45
    1,1-dichloroethane 0.85
    2-methyl-1-pentanol 0.76
    methyl formate 7.19
    2-methyl-1-butanol 1.0
    n-decane 0.11
    butyronitrile 0.87
    3,7-dimethyl-1-octanol 0.73
    1-chlorooctane 0.46
    1-chlorotetradecane 0.17
    n-nonane 0.09
    undecane 0.08
    tert-butylcyclohexane 0.03
    cyclooctane 0.04
    cyclopentanol 2.21
    tetrahydropyran 2.8
    tert-amyl methyl ether 0.76
    2,5,8-trioxanonane 8.61
    1-hexene 0.11
    2-isopropoxyethanol 3.34
    2,2,2-trifluoroethanol 7.75
    methyl butyrate 0.92

    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