Fragransin D2

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  • Identifiers

    CAS number
    114394-21-7

    Molecular formula
    C22H28O6

    SMILES
    C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 68.73%
    Spicy 52.76%
    Sweet 48.03%
    Phenolic 45.53%
    Balsamic 42.07%
    Powdery 38.77%
    Smoky 37.12%
    Creamy 36.22%
    Floral 35.87%
    Woody 35.26%

     

    Flavor
    Bitter 73.22%
    Spice 24.68%
    Bland 24.65%
    Parsley 23.07%
    Eugenol 22.33%
    Cedarleaf 21.48%
    Sweet-like 21.17%
    Carrot 20.34%
    Green pepper 20.1%
    Allspice 20.1%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    6.44 (neutral)

    Molecular weight
    388.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    600°C

    Flash point

    • 168.92 ˚C est.

  • Synonyms

    • Fragransin D2
    • (+)-Fragransin D1
    • 4-((2R,3R,4R,5R)-3,4-Dimethyl-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran-2-yl)-2-methoxyphenol
    • Phenol, 2-methoxy-4-[(2R,3R,4R,5R)-tetrahydro-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-2-furanyl]-, rel-(+)-
    • Phenol, 2-methoxy-4-[tetrahydro-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-2-furanyl]-, (2.alpha.,3.beta.,4.alpha.,5.beta.)-(+)-
    • 4-((2R,3R,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl)-2-methoxyphenol
    • 4-[(2R,3R,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-methoxyphenol
    • 114394-21-7
    • Phenol, 2-methoxy-4-((2R,3R,4R,5R)-tetrahydro-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-2-furanyl)-, rel-(+)-
    • RefChem:141494
    • 4'-Hydroxy-3,3',4,5-tetramethoxy-7,7'-epoxylignan
    • 114422-23-0
    • Phenol, 2-methoxy-4-(tetrahydro-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-2-furanyl)-, (2alpha,3beta,4alpha,5beta)-(+)-
    • XEDYWOVSWKYCOS-QNLIWRIUSA-N
    • SCHEMBL30678783
    • 114394-21-7

  • Applications

    Fragransin D2 (CAS 114394-21-7) is used as an odorant in perfumery and fragrance applications, contributing floral or fresh notes to compositions. It is commonly employed as a fragrance ingredient in cosmetics and personal care products such as creams, lotions, and shower gels. It can function as a fixative to help extend scent duration in scented formulations. It is also added to household products, including cleaners, detergents, and air fresheners, to impart a pleasant aroma. In industrial contexts, it may be used as a fragrance additive in coatings, inks, and some polymer formulations. It may be evaluated as a sensory modifier in other fragrance-containing formulations. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.11
    methanol 13.01
    isopropanol 14.52
    water 0.42
    ethyl acetate 135.56
    n-propanol 16.13
    acetone 105.43
    n-butanol 17.44
    acetonitrile 55.83
    DMF 106.89
    toluene 28.82
    isobutanol 14.91
    1,4-dioxane 117.03
    methyl acetate 101.13
    THF 224.96
    2-butanone 73.9
    n-pentanol 16.33
    sec-butanol 16.78
    n-hexane 2.48
    ethylene glycol 8.9
    NMP 141.23
    cyclohexane 6.12
    DMSO 134.12
    n-butyl acetate 56.76
    n-octanol 13.68
    chloroform 448.0
    n-propyl acetate 57.2
    acetic acid 131.24
    dichloromethane 440.55
    cyclohexanone 135.57
    propylene glycol 7.81
    isopropyl acetate 95.0
    DMAc 182.63
    2-ethoxyethanol 61.14
    isopentanol 22.34
    n-heptane 3.1
    ethyl formate 50.72
    1,2-dichloroethane 222.85
    n-hexanol 19.88
    2-methoxyethanol 70.71
    isobutyl acetate 41.36
    tetrachloromethane 63.8
    n-pentyl acetate 51.36
    transcutol 125.39
    n-heptanol 17.92
    ethylbenzene 17.78
    MIBK 54.69
    2-propoxyethanol 69.58
    tert-butanol 30.1
    MTBE 50.26
    2-butoxyethanol 53.38
    propionic acid 60.42
    o-xylene 26.52
    formic acid 44.81
    diethyl ether 56.03
    m-xylene 24.13
    p-xylene 23.46
    chlorobenzene 65.08
    dimethyl carbonate 114.74
    n-octane 1.91
    formamide 79.97
    cyclopentanone 178.65
    2-pentanone 71.45
    anisole 45.81
    cyclopentyl methyl ether 87.29
    gamma-butyrolactone 246.41
    1-methoxy-2-propanol 60.52
    pyridine 89.6
    3-pentanone 77.27
    furfural 174.66
    n-dodecane 1.46
    diethylene glycol 58.78
    diisopropyl ether 23.19
    tert-amyl alcohol 30.44
    acetylacetone 179.92
    n-hexadecane 1.73
    acetophenone 65.5
    methyl propionate 109.63
    isopentyl acetate 61.21
    trichloroethylene 499.68
    n-nonanol 15.64
    cyclohexanol 35.86
    benzyl alcohol 37.61
    2-ethylhexanol 18.52
    isooctanol 18.67
    dipropyl ether 29.69
    1,2-dichlorobenzene 88.99
    ethyl lactate 38.69
    propylene carbonate 130.49
    n-methylformamide 50.21
    2-pentanol 18.11
    n-pentane 2.64
    1-propoxy-2-propanol 47.19
    1-methoxy-2-propyl acetate 103.12
    2-(2-methoxypropoxy) propanol 51.34
    mesitylene 17.4
    ε-caprolactone 129.85
    p-cymene 18.89
    epichlorohydrin 295.98
    1,1,1-trichloroethane 212.27
    2-aminoethanol 12.52
    morpholine-4-carbaldehyde 166.32
    sulfolane 264.98
    2,2,4-trimethylpentane 3.69
    2-methyltetrahydrofuran 98.26
    n-hexyl acetate 50.11
    isooctane 2.16
    2-(2-butoxyethoxy)ethanol 56.13
    sec-butyl acetate 50.93
    tert-butyl acetate 107.7
    decalin 4.46
    glycerin 27.05
    diglyme 150.84
    acrylic acid 77.28
    isopropyl myristate 21.18
    n-butyric acid 77.84
    acetyl acetate 177.61
    di(2-ethylhexyl) phthalate 26.54
    ethyl propionate 66.85
    nitromethane 308.74
    1,2-diethoxyethane 57.39
    benzonitrile 44.46
    trioctyl phosphate 18.83
    1-bromopropane 62.64
    gamma-valerolactone 219.56
    n-decanol 10.94
    triethyl phosphate 47.77
    4-methyl-2-pentanol 16.48
    propionitrile 43.0
    vinylene carbonate 129.28
    1,1,2-trichlorotrifluoroethane 239.52
    DMS 87.54
    cumene 14.76
    2-octanol 12.98
    2-hexanone 43.38
    octyl acetate 27.06
    limonene 23.78
    1,2-dimethoxyethane 98.09
    ethyl orthosilicate 42.28
    tributyl phosphate 23.66
    diacetone alcohol 81.57
    N,N-dimethylaniline 35.27
    acrylonitrile 66.13
    aniline 40.02
    1,3-propanediol 27.28
    bromobenzene 75.81
    dibromomethane 230.52
    1,1,2,2-tetrachloroethane 324.55
    2-methyl-cyclohexyl acetate 55.59
    tetrabutyl urea 30.19
    diisobutyl methanol 15.26
    2-phenylethanol 41.89
    styrene 20.0
    dioctyl adipate 38.67
    dimethyl sulfate 200.65
    ethyl butyrate 54.97
    methyl lactate 60.7
    butyl lactate 38.09
    diethyl carbonate 53.05
    propanediol butyl ether 30.32
    triethyl orthoformate 49.21
    p-tert-butyltoluene 18.16
    methyl 4-tert-butylbenzoate 73.28
    morpholine 107.94
    tert-butylamine 15.7
    n-dodecanol 8.19
    dimethoxymethane 132.51
    ethylene carbonate 110.59
    cyrene 78.04
    2-ethoxyethyl acetate 87.22
    2-ethylhexyl acetate 50.46
    1,2,4-trichlorobenzene 110.26
    4-methylpyridine 70.29
    dibutyl ether 19.57
    2,6-dimethyl-4-heptanol 15.26
    DEF 100.14
    dimethyl isosorbide 121.2
    tetrachloroethylene 229.88
    eugenol 57.62
    triacetin 88.1
    span 80 36.65
    1,4-butanediol 13.42
    1,1-dichloroethane 149.82
    2-methyl-1-pentanol 21.79
    methyl formate 63.87
    2-methyl-1-butanol 20.4
    n-decane 2.81
    butyronitrile 32.03
    3,7-dimethyl-1-octanol 16.63
    1-chlorooctane 12.98
    1-chlorotetradecane 5.16
    n-nonane 2.42
    undecane 1.91
    tert-butylcyclohexane 3.66
    cyclooctane 3.12
    cyclopentanol 36.8
    tetrahydropyran 77.14
    tert-amyl methyl ether 44.73
    2,5,8-trioxanonane 97.34
    1-hexene 7.97
    2-isopropoxyethanol 52.09
    2,2,2-trifluoroethanol 116.62
    methyl butyrate 68.66

    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