Thujaplicatin methyl ether

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  • Identifiers

    CAS number
    6512-67-0

    Molecular formula
    C21H24O7

    SMILES
    COC1=CC(=CC(=C1O)OC)C[C@H]2[C@@H](COC2=O)CC3=CC(=C(C=C3)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 61.1%
    Spicy 59.0%
    Sweet 45.82%
    Balsamic 41.54%
    Phenolic 40.49%
    Smoky 34.34%
    Odorless 33.89%
    Powdery 32.65%
    Creamy 30.74%
    Clove 29.61%

     

    Flavor
    Bitter 74.18%
    Bland 29.38%
    Spice 23.18%
    Parsley 22.64%
    Eugenol 22.09%
    Odorless 21.55%
    Sweet-like 21.44%
    Cedarleaf 20.67%
    Ham 20.58%
    Lovage 20.58%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.93 (weak base)

    Molecular weight
    388.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    925°C

    Flash point

    • 209.47 ˚C est.

  • Synonyms

    • Thujaplicatin methyl ether
    • 6512-67-0
    • 2VJD5SJF7V
    • DTXSID40215434
    • 2(3H)-Furanone, dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (3S-trans)-
    • RefChem:933027
    • DTXCID40137925
    • (-)-thujaplicatintrimethyl ether
    • CHEMBL469917
    • (3S,4S)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
    • UNII-2VJD5SJF7V
    • SCHEMBL29477328
    • BDBM50259876
    • Q27894502
    • 2(3H)-FURANONE, DIHYDRO-3-(4-HYDROXY-3,5-DIMETHOXYBENZYL)-4-VANILLYL-
    • (3S,4S)-DIHYDRO-3-((4-HYDROXY-3,5-DIMETHOXYPHENYL)METHYL)-4-((4-HYDROXY-3-METHOXYPHENYL)METHYL)-2(3H)-FURANONE
    • 2(3H)-FURANONE, DIHYDRO-3-((4-HYDROXY-3,5-DIMETHOXYPHENYL)METHYL)-4-((4-HYDROXY-3-METHOXYPHENYL)METHYL)-, (3S,4S)-
    • 6512-67-0

  • Applications

    Thujaplicatin methyl ether (CAS 6512-67-0) is primarily used as a fragrance ingredient with woody notes in perfumery and cosmetics/personal care; it is commonly evaluated as an intermediate for the synthesis of other aroma compounds; it may be used as an odorant additive in cleaning and household products; in industrial manufacturing it can serve as a building block for specialty chemicals and polymers; and in coatings and inks it can be included to add fragrance or adjust the scent profile.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.03
    methanol 10.82
    isopropanol 9.07
    water 0.05
    ethyl acetate 13.99
    n-propanol 9.53
    acetone 58.46
    n-butanol 6.19
    acetonitrile 14.76
    DMF 41.81
    toluene 2.99
    isobutanol 5.32
    1,4-dioxane 37.22
    methyl acetate 18.08
    THF 131.47
    2-butanone 27.24
    n-pentanol 6.14
    sec-butanol 7.24
    n-hexane 0.17
    ethylene glycol 6.48
    NMP 21.07
    cyclohexane 0.43
    DMSO 292.06
    n-butyl acetate 6.38
    n-octanol 5.29
    chloroform 27.08
    n-propyl acetate 8.45
    acetic acid 41.86
    dichloromethane 24.56
    cyclohexanone 32.86
    propylene glycol 6.0
    isopropyl acetate 9.32
    DMAc 58.34
    2-ethoxyethanol 30.77
    isopentanol 5.75
    n-heptane 0.28
    ethyl formate 11.66
    1,2-dichloroethane 18.0
    n-hexanol 5.18
    2-methoxyethanol 39.57
    isobutyl acetate 5.34
    tetrachloromethane 2.75
    n-pentyl acetate 9.79
    transcutol 40.25
    n-heptanol 6.29
    ethylbenzene 1.84
    MIBK 10.14
    2-propoxyethanol 26.23
    tert-butanol 12.63
    MTBE 7.33
    2-butoxyethanol 19.65
    propionic acid 12.75
    o-xylene 2.32
    formic acid 19.31
    diethyl ether 7.89
    m-xylene 1.76
    p-xylene 2.49
    chlorobenzene 4.81
    dimethyl carbonate 15.9
    n-octane 0.35
    formamide 34.24
    cyclopentanone 59.77
    2-pentanone 16.48
    anisole 6.63
    cyclopentyl methyl ether 9.95
    gamma-butyrolactone 51.35
    1-methoxy-2-propanol 24.18
    pyridine 20.87
    3-pentanone 11.59
    furfural 33.41
    n-dodecane 0.37
    diethylene glycol 27.47
    diisopropyl ether 2.03
    tert-amyl alcohol 9.53
    acetylacetone 34.94
    n-hexadecane 0.42
    acetophenone 10.76
    methyl propionate 13.9
    isopentyl acetate 7.18
    trichloroethylene 34.53
    n-nonanol 6.08
    cyclohexanol 6.69
    benzyl alcohol 8.83
    2-ethylhexanol 3.4
    isooctanol 5.68
    dipropyl ether 4.24
    1,2-dichlorobenzene 5.52
    ethyl lactate 8.4
    propylene carbonate 15.63
    n-methylformamide 20.74
    2-pentanol 3.8
    n-pentane 0.17
    1-propoxy-2-propanol 14.19
    1-methoxy-2-propyl acetate 14.11
    2-(2-methoxypropoxy) propanol 18.24
    mesitylene 1.24
    ε-caprolactone 20.19
    p-cymene 1.95
    epichlorohydrin 59.19
    1,1,1-trichloroethane 12.3
    2-aminoethanol 8.99
    morpholine-4-carbaldehyde 33.62
    sulfolane 72.68
    2,2,4-trimethylpentane 0.23
    2-methyltetrahydrofuran 19.47
    n-hexyl acetate 9.86
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 22.53
    sec-butyl acetate 4.99
    tert-butyl acetate 12.35
    decalin 0.32
    glycerin 16.03
    diglyme 43.76
    acrylic acid 15.79
    isopropyl myristate 5.03
    n-butyric acid 13.54
    acetyl acetate 15.17
    di(2-ethylhexyl) phthalate 6.52
    ethyl propionate 7.18
    nitromethane 91.52
    1,2-diethoxyethane 13.61
    benzonitrile 8.64
    trioctyl phosphate 5.34
    1-bromopropane 5.13
    gamma-valerolactone 62.02
    n-decanol 4.56
    triethyl phosphate 5.6
    4-methyl-2-pentanol 3.14
    propionitrile 10.29
    vinylene carbonate 15.78
    1,1,2-trichlorotrifluoroethane 42.76
    DMS 12.11
    cumene 1.5
    2-octanol 4.31
    2-hexanone 10.78
    octyl acetate 6.56
    limonene 2.43
    1,2-dimethoxyethane 39.77
    ethyl orthosilicate 5.17
    tributyl phosphate 5.49
    diacetone alcohol 20.47
    N,N-dimethylaniline 4.88
    acrylonitrile 16.24
    aniline 6.23
    1,3-propanediol 16.45
    bromobenzene 4.13
    dibromomethane 13.55
    1,1,2,2-tetrachloroethane 25.91
    2-methyl-cyclohexyl acetate 7.09
    tetrabutyl urea 8.67
    diisobutyl methanol 2.82
    2-phenylethanol 9.41
    styrene 2.1
    dioctyl adipate 8.9
    dimethyl sulfate 27.8
    ethyl butyrate 5.89
    methyl lactate 13.19
    butyl lactate 9.86
    diethyl carbonate 5.22
    propanediol butyl ether 14.25
    triethyl orthoformate 5.87
    p-tert-butyltoluene 1.81
    methyl 4-tert-butylbenzoate 14.74
    morpholine 34.3
    tert-butylamine 3.84
    n-dodecanol 3.4
    dimethoxymethane 43.48
    ethylene carbonate 13.69
    cyrene 19.86
    2-ethoxyethyl acetate 18.62
    2-ethylhexyl acetate 4.82
    1,2,4-trichlorobenzene 7.22
    4-methylpyridine 11.92
    dibutyl ether 5.02
    2,6-dimethyl-4-heptanol 2.82
    DEF 15.02
    dimethyl isosorbide 26.9
    tetrachloroethylene 17.31
    eugenol 14.9
    triacetin 16.18
    span 80 12.62
    1,4-butanediol 8.13
    1,1-dichloroethane 11.31
    2-methyl-1-pentanol 5.59
    methyl formate 22.25
    2-methyl-1-butanol 5.0
    n-decane 0.62
    butyronitrile 7.31
    3,7-dimethyl-1-octanol 4.49
    1-chlorooctane 2.66
    1-chlorotetradecane 1.24
    n-nonane 0.5
    undecane 0.46
    tert-butylcyclohexane 0.26
    cyclooctane 0.19
    cyclopentanol 9.73
    tetrahydropyran 17.81
    tert-amyl methyl ether 5.42
    2,5,8-trioxanonane 32.76
    1-hexene 0.89
    2-isopropoxyethanol 19.19
    2,2,2-trifluoroethanol 22.28
    methyl butyrate 9.49

    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