Fragransin C1

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  • Identifiers

    CAS number
    112572-57-3

    Molecular formula
    C21H26O6

    SMILES
    CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 72.13%
    Spicy 54.4%
    Phenolic 53.16%
    Sweet 50.7%
    Balsamic 45.61%
    Smoky 43.81%
    Creamy 38.69%
    Powdery 38.41%
    Woody 33.6%
    Burnt 32.15%

     

    Flavor
    Bitter 70.37%
    Spice 26.32%
    Bland 24.54%
    Woody 24.2%
    Eugenol 23.4%
    Smoky 23.33%
    Vanilla 22.7%
    Parsley 22.61%
    Sweet-like 21.65%
    Allspice 21.12%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.34 (neutral)

    Molecular weight
    374.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    647°C

    Flash point

    • 187.9 ˚C est.

  • Synonyms

    • Fragransin C1
    • 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
    • 112572-57-3
    • Machilin H
    • (+)-Fragransin C1
    • SCHEMBL13506461
    • SCHEMBL30678760
    • CHEBI:175814
    • 4,4'-Dihydroxy-3,3',5-trimethoxy-7,7'-epoxylignan
    • 112572-57-3

  • Applications

    Fragransin C1 (CAS 112572-57-3) is primarily used as an odorant in perfumery, contributing to fragrance formulations with its distinctive aroma notes. It is also commonly incorporated into cosmetics and personal care products to impart a specific scent. In household products such as detergents and cleaners, it serves as a fragrance additive to enhance consumer appeal. It may be used in coatings, inks, and adhesives as a fragrance component in scented formulations, and is often evaluated as an intermediate in the synthesis of more complex fragrance ingredients. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.5
    methanol 14.84
    isopropanol 11.61
    water 0.26
    ethyl acetate 86.64
    n-propanol 13.2
    acetone 66.24
    n-butanol 13.81
    acetonitrile 27.05
    DMF 88.7
    toluene 14.5
    isobutanol 10.44
    1,4-dioxane 84.45
    methyl acetate 67.24
    THF 190.18
    2-butanone 50.86
    n-pentanol 10.87
    sec-butanol 12.81
    n-hexane 0.99
    ethylene glycol 8.42
    NMP 90.52
    cyclohexane 2.25
    DMSO 119.63
    n-butyl acetate 29.1
    n-octanol 8.77
    chloroform 194.62
    n-propyl acetate 29.91
    acetic acid 99.67
    dichloromethane 181.52
    cyclohexanone 79.07
    propylene glycol 7.18
    isopropyl acetate 60.71
    DMAc 154.03
    2-ethoxyethanol 52.44
    isopentanol 16.88
    n-heptane 1.38
    ethyl formate 27.04
    1,2-dichloroethane 96.55
    n-hexanol 13.29
    2-methoxyethanol 78.51
    isobutyl acetate 21.41
    tetrachloromethane 21.58
    n-pentyl acetate 30.08
    transcutol 131.0
    n-heptanol 12.25
    ethylbenzene 8.87
    MIBK 36.6
    2-propoxyethanol 58.38
    tert-butanol 25.56
    MTBE 37.61
    2-butoxyethanol 43.76
    propionic acid 39.42
    o-xylene 13.21
    formic acid 38.74
    diethyl ether 36.32
    m-xylene 12.07
    p-xylene 11.58
    chlorobenzene 25.24
    dimethyl carbonate 76.86
    n-octane 0.9
    formamide 83.65
    cyclopentanone 120.81
    2-pentanone 46.69
    anisole 28.83
    cyclopentyl methyl ether 59.24
    gamma-butyrolactone 171.21
    1-methoxy-2-propanol 63.38
    pyridine 53.68
    3-pentanone 44.92
    furfural 112.06
    n-dodecane 0.71
    diethylene glycol 53.27
    diisopropyl ether 14.07
    tert-amyl alcohol 24.83
    acetylacetone 124.48
    n-hexadecane 0.85
    acetophenone 40.21
    methyl propionate 73.76
    isopentyl acetate 36.38
    trichloroethylene 235.9
    n-nonanol 10.38
    cyclohexanol 21.95
    benzyl alcohol 24.03
    2-ethylhexanol 10.83
    isooctanol 12.52
    dipropyl ether 17.89
    1,2-dichlorobenzene 35.75
    ethyl lactate 25.41
    propylene carbonate 71.98
    n-methylformamide 39.07
    2-pentanol 12.64
    n-pentane 1.04
    1-propoxy-2-propanol 36.02
    1-methoxy-2-propyl acetate 72.73
    2-(2-methoxypropoxy) propanol 42.32
    mesitylene 8.48
    ε-caprolactone 79.55
    p-cymene 10.02
    epichlorohydrin 195.98
    1,1,1-trichloroethane 86.61
    2-aminoethanol 12.67
    morpholine-4-carbaldehyde 128.46
    sulfolane 179.61
    2,2,4-trimethylpentane 1.61
    2-methyltetrahydrofuran 64.87
    n-hexyl acetate 29.96
    isooctane 0.99
    2-(2-butoxyethoxy)ethanol 50.84
    sec-butyl acetate 28.23
    tert-butyl acetate 79.94
    decalin 1.96
    glycerin 28.71
    diglyme 126.71
    acrylic acid 51.27
    isopropyl myristate 13.2
    n-butyric acid 51.86
    acetyl acetate 101.16
    di(2-ethylhexyl) phthalate 15.95
    ethyl propionate 37.69
    nitromethane 222.06
    1,2-diethoxyethane 42.6
    benzonitrile 22.43
    trioctyl phosphate 11.52
    1-bromopropane 25.98
    gamma-valerolactone 161.91
    n-decanol 7.37
    triethyl phosphate 27.09
    4-methyl-2-pentanol 11.77
    propionitrile 22.21
    vinylene carbonate 69.81
    1,1,2-trichlorotrifluoroethane 165.28
    DMS 56.19
    cumene 7.48
    2-octanol 8.52
    2-hexanone 23.04
    octyl acetate 16.0
    limonene 12.44
    1,2-dimethoxyethane 81.34
    ethyl orthosilicate 25.72
    tributyl phosphate 14.22
    diacetone alcohol 68.08
    N,N-dimethylaniline 23.22
    acrylonitrile 37.99
    aniline 24.24
    1,3-propanediol 26.7
    bromobenzene 27.95
    dibromomethane 90.62
    1,1,2,2-tetrachloroethane 161.68
    2-methyl-cyclohexyl acetate 31.95
    tetrabutyl urea 18.94
    diisobutyl methanol 10.12
    2-phenylethanol 28.09
    styrene 9.62
    dioctyl adipate 23.64
    dimethyl sulfate 140.3
    ethyl butyrate 29.0
    methyl lactate 47.08
    butyl lactate 24.81
    diethyl carbonate 28.81
    propanediol butyl ether 25.8
    triethyl orthoformate 29.43
    p-tert-butyltoluene 10.43
    methyl 4-tert-butylbenzoate 48.8
    morpholine 82.1
    tert-butylamine 11.35
    n-dodecanol 5.36
    dimethoxymethane 122.12
    ethylene carbonate 59.94
    cyrene 56.64
    2-ethoxyethyl acetate 58.17
    2-ethylhexyl acetate 27.4
    1,2,4-trichlorobenzene 49.08
    4-methylpyridine 38.54
    dibutyl ether 12.36
    2,6-dimethyl-4-heptanol 10.12
    DEF 64.81
    dimethyl isosorbide 92.33
    tetrachloroethylene 105.27
    eugenol 40.9
    triacetin 57.78
    span 80 29.57
    1,4-butanediol 9.67
    1,1-dichloroethane 61.57
    2-methyl-1-pentanol 14.45
    methyl formate 43.87
    2-methyl-1-butanol 14.7
    n-decane 1.37
    butyronitrile 16.26
    3,7-dimethyl-1-octanol 11.22
    1-chlorooctane 6.58
    1-chlorotetradecane 2.73
    n-nonane 1.13
    undecane 0.93
    tert-butylcyclohexane 1.7
    cyclooctane 1.31
    cyclopentanol 23.68
    tetrahydropyran 50.63
    tert-amyl methyl ether 32.32
    2,5,8-trioxanonane 83.16
    1-hexene 3.81
    2-isopropoxyethanol 39.06
    2,2,2-trifluoroethanol 71.0
    methyl butyrate 36.79

    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