3',4-O-Dimethylcedrusin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    127179-41-3

    Molecular formula
    C21H26O6

    SMILES
    COC1=C(C=C(C=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)OC)CO)OC

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 63.62%
    Sweet 53.19%
    Floral 44.44%
    Balsamic 39.49%
    Powdery 35.66%
    Spicy 32.94%
    Creamy 32.65%
    Odorless 30.46%
    Fruity 28.23%
    Aromatic 25.02%

     

    Flavor
    Bitter 73.76%
    Bland 26.78%
    Sweet-like 23.2%
    Parsley 22.42%
    Eugenol 21.38%
    Odorless 20.86%
    Cedarleaf 20.48%
    Ethyl benzoate 20.43%
    Lovage 20.06%
    Aniseed 19.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    6.98 (neutral)

    Molecular weight
    374.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    989°C

    Flash point

    • 192.17 ˚C est.

  • Synonyms

    • 3',4-O-Dimethylcedrusin
    • 127179-41-3
    • 3-[(2S,3R)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
    • 4-O-Methyldihydrodehydrodiconiferyl alcohol
    • DTXSID70155455
    • 2-(3',4'-Dimethoxyphenyl)-2,3-dihydro-3-hydroxymethyl-7-methoxybenzofuran-5-propan-1-ol
    • 3-((2S,3R)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
    • RefChem:910424
    • DTXCID4077946
    • 3,4-O-dimethylcedrusin
    • 166021-14-3
    • CHEMBL464374
    • SCHEMBL23028909
    • SCHEMBL29410605
    • BDBM50639235
    • FS-8161
    • 3-[(2~{S},3~{R})-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
    • 5-Benzofuranpropanol, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-7-methoxy-, (2S-trans)-
    • W8O
    • 127179-41-3

  • Applications

    3',4-O-Dimethylcedrusin (CAS 127179-41-3) is typically evaluated as an odorant and fragrance intermediate for perfumery; it may be used in cosmetics/personal care as a fragrance component; it can function as an intermediate in organic synthesis for specialty chemicals; it has potential as a fragrance additive in household products; and it may be considered for incorporation into coatings/inks or polymer formulations where aroma is desired, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.28
    methanol 24.08
    isopropanol 9.49
    water 1.68
    ethyl acetate 21.71
    n-propanol 10.73
    acetone 41.82
    n-butanol 10.42
    acetonitrile 25.57
    DMF 61.42
    toluene 3.46
    isobutanol 8.63
    1,4-dioxane 33.04
    methyl acetate 22.05
    THF 50.39
    2-butanone 19.62
    n-pentanol 11.48
    sec-butanol 7.99
    n-hexane 0.33
    ethylene glycol 22.39
    NMP 50.34
    cyclohexane 0.92
    DMSO 146.54
    n-butyl acetate 13.39
    n-octanol 10.7
    chloroform 71.16
    n-propyl acetate 17.0
    acetic acid 98.11
    dichloromethane 73.56
    cyclohexanone 40.23
    propylene glycol 12.04
    isopropyl acetate 16.5
    DMAc 82.15
    2-ethoxyethanol 50.76
    isopentanol 13.03
    n-heptane 0.68
    ethyl formate 24.26
    1,2-dichloroethane 42.07
    n-hexanol 10.44
    2-methoxyethanol 56.93
    isobutyl acetate 13.52
    tetrachloromethane 8.68
    n-pentyl acetate 19.19
    transcutol 86.16
    n-heptanol 12.63
    ethylbenzene 3.1
    MIBK 16.09
    2-propoxyethanol 40.0
    tert-butanol 13.81
    MTBE 6.87
    2-butoxyethanol 37.02
    propionic acid 27.49
    o-xylene 3.86
    formic acid 72.06
    diethyl ether 8.13
    m-xylene 3.51
    p-xylene 4.76
    chlorobenzene 10.92
    dimethyl carbonate 31.57
    n-octane 0.72
    formamide 83.89
    cyclopentanone 50.03
    2-pentanone 18.03
    anisole 9.97
    cyclopentyl methyl ether 13.44
    gamma-butyrolactone 66.35
    1-methoxy-2-propanol 36.42
    pyridine 23.77
    3-pentanone 14.12
    furfural 61.46
    n-dodecane 0.83
    diethylene glycol 59.55
    diisopropyl ether 3.12
    tert-amyl alcohol 10.76
    acetylacetone 45.02
    n-hexadecane 0.92
    acetophenone 20.85
    methyl propionate 21.02
    isopentyl acetate 15.27
    trichloroethylene 81.91
    n-nonanol 11.67
    cyclohexanol 12.14
    benzyl alcohol 17.9
    2-ethylhexanol 7.96
    isooctanol 11.86
    dipropyl ether 7.29
    1,2-dichlorobenzene 16.47
    ethyl lactate 23.47
    propylene carbonate 39.05
    n-methylformamide 36.55
    2-pentanol 6.61
    n-pentane 0.36
    1-propoxy-2-propanol 24.5
    1-methoxy-2-propyl acetate 27.21
    2-(2-methoxypropoxy) propanol 36.27
    mesitylene 2.73
    ε-caprolactone 36.66
    p-cymene 4.49
    epichlorohydrin 68.81
    1,1,1-trichloroethane 24.13
    2-aminoethanol 20.28
    morpholine-4-carbaldehyde 62.91
    sulfolane 92.98
    2,2,4-trimethylpentane 0.47
    2-methyltetrahydrofuran 16.81
    n-hexyl acetate 19.23
    isooctane 0.33
    2-(2-butoxyethoxy)ethanol 43.09
    sec-butyl acetate 11.02
    tert-butyl acetate 18.84
    decalin 0.76
    glycerin 42.79
    diglyme 81.23
    acrylic acid 41.72
    isopropyl myristate 9.53
    n-butyric acid 32.06
    acetyl acetate 32.43
    di(2-ethylhexyl) phthalate 15.46
    ethyl propionate 14.36
    nitromethane 136.07
    1,2-diethoxyethane 21.34
    benzonitrile 20.66
    trioctyl phosphate 12.21
    1-bromopropane 9.71
    gamma-valerolactone 71.17
    n-decanol 8.6
    triethyl phosphate 14.43
    4-methyl-2-pentanol 6.85
    propionitrile 15.68
    vinylene carbonate 41.98
    1,1,2-trichlorotrifluoroethane 99.65
    DMS 24.75
    cumene 3.09
    2-octanol 8.05
    2-hexanone 16.09
    octyl acetate 12.54
    limonene 5.4
    1,2-dimethoxyethane 51.38
    ethyl orthosilicate 12.77
    tributyl phosphate 12.85
    diacetone alcohol 30.66
    N,N-dimethylaniline 9.56
    acrylonitrile 27.83
    aniline 9.28
    1,3-propanediol 29.3
    bromobenzene 9.88
    dibromomethane 35.62
    1,1,2,2-tetrachloroethane 60.98
    2-methyl-cyclohexyl acetate 16.91
    tetrabutyl urea 18.23
    diisobutyl methanol 5.87
    2-phenylethanol 18.75
    styrene 3.59
    dioctyl adipate 17.93
    dimethyl sulfate 59.04
    ethyl butyrate 13.52
    methyl lactate 32.44
    butyl lactate 22.7
    diethyl carbonate 13.76
    propanediol butyl ether 29.98
    triethyl orthoformate 13.77
    p-tert-butyltoluene 3.9
    methyl 4-tert-butylbenzoate 29.42
    morpholine 32.44
    tert-butylamine 5.28
    n-dodecanol 6.59
    dimethoxymethane 51.68
    ethylene carbonate 36.02
    cyrene 48.9
    2-ethoxyethyl acetate 33.22
    2-ethylhexyl acetate 11.35
    1,2,4-trichlorobenzene 19.75
    4-methylpyridine 16.02
    dibutyl ether 8.13
    2,6-dimethyl-4-heptanol 5.87
    DEF 26.44
    dimethyl isosorbide 53.14
    tetrachloroethylene 45.35
    eugenol 32.01
    triacetin 36.63
    span 80 26.36
    1,4-butanediol 18.92
    1,1-dichloroethane 23.05
    2-methyl-1-pentanol 12.11
    methyl formate 42.19
    2-methyl-1-butanol 10.65
    n-decane 1.31
    butyronitrile 14.2
    3,7-dimethyl-1-octanol 9.5
    1-chlorooctane 5.54
    1-chlorotetradecane 2.66
    n-nonane 1.06
    undecane 0.99
    tert-butylcyclohexane 0.56
    cyclooctane 0.46
    cyclopentanol 12.96
    tetrahydropyran 15.27
    tert-amyl methyl ether 6.45
    2,5,8-trioxanonane 63.43
    1-hexene 1.5
    2-isopropoxyethanol 34.37
    2,2,2-trifluoroethanol 69.17
    methyl butyrate 18.68

    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