Macelignan

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  • Identifiers

    CAS number
    107534-93-0

    Molecular formula
    C20H24O4

    SMILES
    C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)CC3=CC(=C(C=C3)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Spicy 57.12%
    Phenolic 40.68%
    Woody 34.11%
    Balsamic 32.73%
    Floral 29.64%
    Smoky 28.21%
    Animal 26.9%
    Powdery 25.78%
    Leathery 25.04%
    Sweet 24.37%

     

    Flavor
    Spice 37.43%
    Bitter 36.09%
    Woody 33.72%
    Herbal 25.87%
    Phenolic 24.33%
    Warm 23.3%
    Spicy 22.2%
    Mild 22.06%
    Camphor 21.84%
    Bland 21.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    8.46 (weak base)

    Molecular weight
    328.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    465°C

    Flash point

    • 165.08 ˚C est.

  • Synonyms

    • Macelignan
    • 107534-93-0
    • Phenol, 4-((2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl)-2-methoxy-
    • 8PP3614Z43
    • (8R,8'S)-7-(3,4-methylenedioxyphenyl)-7'-(4-hydroxy-3-methoxyphenyl)-8,8'-dimethylbutane
    • DTXSID00148077
    • RefChem:925126
    • 4-(4-(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl)-2-methoxyphenol
    • DTXCID6070568
    • ANWULIGAN
    • Anwulignan
    • (+)-Anwulignan
    • austrobailignan 6
    • 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
    • MFCD09953803
    • 4-((2S,3R)-4-(benzo[d][1,3]dioxol-5-yl)-2,3-dimethylbutyl)-2-methoxyphenol
    • MLS000728494
    • SMR000445701
    • (+)-Anwulignan;Anwuligan
    • 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-methoxy-phenol
    • DL-anwulignan
    • UNII-8PP3614Z43
    • HMS2219A18
    • Macelignan (Standard)
    • CHEMBL254071
    • orb1303639
    • SCHEMBL1783132
    • Macelignan, >=98% (HPLC)
    • SCHEMBL31238164
    • BDBM90735
    • CHEBI:94153
    • HY-N0064R
    • cid_10404245
    • QDDILOVMGWUNGD-UONOGXRCSA-N
    • HMS3886J18
    • HY-N0064
    • s9146
    • AKOS037645016
    • CCG-267793
    • CS-3657
    • DB14129
    • EBC-615839
    • FA42752
    • 4-[(2S,3R)-4-(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
    • AC-33989
    • AS-56147
    • DA-61151
    • NS00070823
    • Q6723225
    • BRD-K94948151-001-07-4
    • 4-[(2S,3R)-4-(1,3-dioxaindan-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
    • (2r,3s)-1-(3,4-methylenedioxyphenyl)-2,3-dimethyl-4-(4-hydroxy-3-methoxyphenyl)-butane
    • 107534-93-0

  • Applications

    Macelignan (CAS 107534-93-0) is a natural lignan that is being studied for bioactivity and antioxidant properties; in cosmetics and personal care it is considered an active ingredient with antioxidant and anti-inflammatory potential; in pharmaceuticals and research it is explored as a bioactive lead compound; in food processing or packaging it is evaluated as an antioxidant or preservative-type additive; in cleaning and household products it may function as an antimicrobial active component; and as a chemical intermediate it can be used in the synthesis of other lignans.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 105.08
    methanol 78.27
    isopropanol 94.82
    water 0.11
    ethyl acetate 281.23
    n-propanol 108.25
    acetone 245.82
    n-butanol 93.05
    acetonitrile 136.99
    DMF 209.18
    toluene 53.5
    isobutanol 66.65
    1,4-dioxane 337.84
    methyl acetate 230.24
    THF 659.51
    2-butanone 223.44
    n-pentanol 57.96
    sec-butanol 85.12
    n-hexane 2.73
    ethylene glycol 24.18
    NMP 77.64
    cyclohexane 8.3
    DMSO 370.28
    n-butyl acetate 101.0
    n-octanol 26.77
    chloroform 771.28
    n-propyl acetate 120.56
    acetic acid 150.55
    dichloromethane 650.87
    cyclohexanone 194.88
    propylene glycol 45.9
    isopropyl acetate 185.3
    DMAc 265.82
    2-ethoxyethanol 215.15
    isopentanol 84.76
    n-heptane 3.07
    ethyl formate 96.61
    1,2-dichloroethane 394.08
    n-hexanol 58.97
    2-methoxyethanol 313.21
    isobutyl acetate 87.66
    tetrachloromethane 55.62
    n-pentyl acetate 76.22
    transcutol 649.45
    n-heptanol 33.45
    ethylbenzene 28.86
    MIBK 122.71
    2-propoxyethanol 188.03
    tert-butanol 130.88
    MTBE 168.54
    2-butoxyethanol 105.79
    propionic acid 100.96
    o-xylene 32.78
    formic acid 49.07
    diethyl ether 208.25
    m-xylene 34.8
    p-xylene 34.94
    chlorobenzene 97.89
    dimethyl carbonate 124.44
    n-octane 2.46
    formamide 144.07
    cyclopentanone 268.5
    2-pentanone 179.22
    anisole 104.29
    cyclopentyl methyl ether 166.87
    gamma-butyrolactone 291.26
    1-methoxy-2-propanol 237.02
    pyridine 169.22
    3-pentanone 141.32
    furfural 195.84
    n-dodecane 2.44
    diethylene glycol 159.9
    diisopropyl ether 48.71
    tert-amyl alcohol 104.51
    acetylacetone 269.13
    n-hexadecane 2.84
    acetophenone 93.62
    methyl propionate 202.42
    isopentyl acetate 113.03
    trichloroethylene 654.8
    n-nonanol 29.85
    cyclohexanol 77.83
    benzyl alcohol 78.45
    2-ethylhexanol 35.62
    isooctanol 34.6
    dipropyl ether 51.1
    1,2-dichlorobenzene 101.66
    ethyl lactate 73.68
    propylene carbonate 141.22
    n-methylformamide 108.05
    2-pentanol 67.16
    n-pentane 3.19
    1-propoxy-2-propanol 118.64
    1-methoxy-2-propyl acetate 186.53
    2-(2-methoxypropoxy) propanol 124.64
    mesitylene 23.1
    ε-caprolactone 173.14
    p-cymene 23.25
    epichlorohydrin 518.63
    1,1,1-trichloroethane 269.9
    2-aminoethanol 58.39
    morpholine-4-carbaldehyde 205.83
    sulfolane 245.11
    2,2,4-trimethylpentane 4.28
    2-methyltetrahydrofuran 246.63
    n-hexyl acetate 85.1
    isooctane 3.33
    2-(2-butoxyethoxy)ethanol 174.45
    sec-butyl acetate 102.11
    tert-butyl acetate 186.56
    decalin 5.16
    glycerin 82.63
    diglyme 359.97
    acrylic acid 89.77
    isopropyl myristate 38.82
    n-butyric acid 157.55
    acetyl acetate 181.66
    di(2-ethylhexyl) phthalate 39.72
    ethyl propionate 117.18
    nitromethane 355.7
    1,2-diethoxyethane 191.85
    benzonitrile 77.45
    trioctyl phosphate 29.03
    1-bromopropane 142.63
    gamma-valerolactone 314.01
    n-decanol 22.58
    triethyl phosphate 53.25
    4-methyl-2-pentanol 48.01
    propionitrile 115.9
    vinylene carbonate 126.45
    1,1,2-trichlorotrifluoroethane 310.95
    DMS 119.44
    cumene 22.36
    2-octanol 24.03
    2-hexanone 96.02
    octyl acetate 46.9
    limonene 27.45
    1,2-dimethoxyethane 297.11
    ethyl orthosilicate 53.14
    tributyl phosphate 38.52
    diacetone alcohol 169.69
    N,N-dimethylaniline 52.82
    acrylonitrile 142.47
    aniline 88.09
    1,3-propanediol 122.96
    bromobenzene 103.2
    dibromomethane 348.33
    1,1,2,2-tetrachloroethane 494.97
    2-methyl-cyclohexyl acetate 75.71
    tetrabutyl urea 43.37
    diisobutyl methanol 29.45
    2-phenylethanol 84.05
    styrene 34.77
    dioctyl adipate 62.68
    dimethyl sulfate 162.49
    ethyl butyrate 82.35
    methyl lactate 96.91
    butyl lactate 66.37
    diethyl carbonate 69.19
    propanediol butyl ether 82.89
    triethyl orthoformate 73.26
    p-tert-butyltoluene 22.62
    methyl 4-tert-butylbenzoate 92.7
    morpholine 391.04
    tert-butylamine 59.16
    n-dodecanol 17.71
    dimethoxymethane 333.17
    ethylene carbonate 127.66
    cyrene 98.74
    2-ethoxyethyl acetate 150.69
    2-ethylhexyl acetate 80.34
    1,2,4-trichlorobenzene 113.0
    4-methylpyridine 124.47
    dibutyl ether 47.08
    2,6-dimethyl-4-heptanol 29.45
    DEF 135.39
    dimethyl isosorbide 193.81
    tetrachloroethylene 262.31
    eugenol 91.53
    triacetin 122.37
    span 80 78.64
    1,4-butanediol 43.26
    1,1-dichloroethane 315.6
    2-methyl-1-pentanol 60.87
    methyl formate 99.19
    2-methyl-1-butanol 72.72
    n-decane 4.16
    butyronitrile 94.85
    3,7-dimethyl-1-octanol 37.42
    1-chlorooctane 20.47
    1-chlorotetradecane 9.18
    n-nonane 3.39
    undecane 3.05
    tert-butylcyclohexane 4.48
    cyclooctane 3.21
    cyclopentanol 77.11
    tetrahydropyran 283.73
    tert-amyl methyl ether 102.05
    2,5,8-trioxanonane 237.53
    1-hexene 15.33
    2-isopropoxyethanol 147.83
    2,2,2-trifluoroethanol 82.74
    methyl butyrate 117.01

    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