Fragransin A2

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  • Identifiers

    CAS number
    112652-46-7

    Molecular formula
    C20H24O5

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

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 77.23%
    Sweet 62.96%
    Phenolic 56.69%
    Spicy 53.01%
    Balsamic 47.18%
    Creamy 45.49%
    Smoky 45.37%
    Powdery 40.21%
    Burnt 32.6%
    Woody 31.91%

     

    Flavor
    Bitter 74.9%
    Vanilla 25.57%
    Woody 25.07%
    Sweet 23.59%
    Spice 23.55%
    Smoky 23.39%
    Eugenol 22.72%
    Parsley 21.85%
    Spicy 21.57%
    Phenolic 21.52%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.8 (neutral)

    Molecular weight
    344.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    530°C

    Flash point

    • 190.72 ˚C est.

  • Synonyms

    • Fragransin A2
    • 112652-46-7
    • 4-[(2R,3R,4R,5R)-5-(4-HYDROXY-3-METHOXYPHENYL)-3,4-DIMETHYLOXOLAN-2-YL]-2-METHOXYPHENOL
    • 4,4'-((2R,3R,4R,5R)-3,4-Dimethyltetrahydrofuran-2,5-diyl)bis(2-methoxyphenol)
    • FragransinA2
    • (-)-fragransin A2
    • orb1682553
    • CHEMBL3609610
    • SCHEMBL30678749
    • HY-N3905
    • AKOS032961773
    • FS-10153
    • CS-0024432
    • F92857
    • 4,4 inverted exclamation marka-[(2R,3R,4R,5R)-Tetrahydro-3,4-dimethyl-2,5-furandiyl]bis[2-methoxyphenol]
    • 112652-46-7

  • Applications

    Fragransin A2 (CAS 112652-46-7) is primarily used as an odorant in perfumery and fragrance formulations, and may serve as a fixative to modify scent in certain systems. It is used in cosmetics and personal care products to impart or adjust aroma; in household cleaning and laundry products to provide a recognizable fragrance; as a fragrance additive in coatings, inks, and other polymeric materials; in industrial manufacturing contexts, it may be included in formulations to introduce a fragrance or to assist with odor masking.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.09
    methanol 19.99
    isopropanol 14.62
    water 0.41
    ethyl acetate 100.24
    n-propanol 16.58
    acetone 82.06
    n-butanol 17.73
    acetonitrile 35.58
    DMF 137.93
    toluene 14.58
    isobutanol 12.55
    1,4-dioxane 99.83
    methyl acetate 78.02
    THF 287.3
    2-butanone 59.18
    n-pentanol 12.85
    sec-butanol 15.95
    n-hexane 1.12
    ethylene glycol 9.6
    NMP 93.59
    cyclohexane 2.13
    DMSO 170.58
    n-butyl acetate 36.87
    n-octanol 9.39
    chloroform 231.14
    n-propyl acetate 37.9
    acetic acid 99.1
    dichloromethane 210.66
    cyclohexanone 87.67
    propylene glycol 9.43
    isopropyl acetate 73.58
    DMAc 189.3
    2-ethoxyethanol 69.97
    isopentanol 21.17
    n-heptane 1.56
    ethyl formate 33.06
    1,2-dichloroethane 116.31
    n-hexanol 16.05
    2-methoxyethanol 105.21
    isobutyl acetate 26.13
    tetrachloromethane 23.44
    n-pentyl acetate 32.98
    transcutol 179.53
    n-heptanol 13.55
    ethylbenzene 9.65
    MIBK 47.31
    2-propoxyethanol 70.11
    tert-butanol 33.85
    MTBE 52.21
    2-butoxyethanol 49.31
    propionic acid 43.54
    o-xylene 13.43
    formic acid 42.84
    diethyl ether 51.45
    m-xylene 13.05
    p-xylene 12.02
    chlorobenzene 27.18
    dimethyl carbonate 89.38
    n-octane 1.03
    formamide 116.67
    cyclopentanone 149.89
    2-pentanone 58.1
    anisole 36.16
    cyclopentyl methyl ether 75.81
    gamma-butyrolactone 203.46
    1-methoxy-2-propanol 89.61
    pyridine 53.64
    3-pentanone 54.03
    furfural 127.9
    n-dodecane 0.77
    diethylene glycol 64.0
    diisopropyl ether 18.22
    tert-amyl alcohol 32.2
    acetylacetone 151.66
    n-hexadecane 0.93
    acetophenone 45.38
    methyl propionate 90.29
    isopentyl acetate 44.6
    trichloroethylene 263.84
    n-nonanol 11.1
    cyclohexanol 22.78
    benzyl alcohol 26.71
    2-ethylhexanol 12.6
    isooctanol 13.77
    dipropyl ether 23.58
    1,2-dichlorobenzene 38.66
    ethyl lactate 30.61
    propylene carbonate 85.71
    n-methylformamide 59.58
    2-pentanol 16.58
    n-pentane 1.16
    1-propoxy-2-propanol 45.19
    1-methoxy-2-propyl acetate 90.1
    2-(2-methoxypropoxy) propanol 50.64
    mesitylene 9.61
    ε-caprolactone 87.14
    p-cymene 10.7
    epichlorohydrin 238.34
    1,1,1-trichloroethane 94.28
    2-aminoethanol 15.4
    morpholine-4-carbaldehyde 152.51
    sulfolane 209.04
    2,2,4-trimethylpentane 1.87
    2-methyltetrahydrofuran 82.21
    n-hexyl acetate 32.27
    isooctane 1.27
    2-(2-butoxyethoxy)ethanol 61.57
    sec-butyl acetate 33.63
    tert-butyl acetate 97.04
    decalin 2.1
    glycerin 34.31
    diglyme 156.04
    acrylic acid 53.27
    isopropyl myristate 15.07
    n-butyric acid 57.31
    acetyl acetate 104.13
    di(2-ethylhexyl) phthalate 17.14
    ethyl propionate 45.19
    nitromethane 259.48
    1,2-diethoxyethane 58.26
    benzonitrile 24.47
    trioctyl phosphate 12.55
    1-bromopropane 31.28
    gamma-valerolactone 194.98
    n-decanol 7.99
    triethyl phosphate 31.34
    4-methyl-2-pentanol 14.9
    propionitrile 28.45
    vinylene carbonate 79.86
    1,1,2-trichlorotrifluoroethane 177.47
    DMS 63.82
    cumene 8.29
    2-octanol 9.13
    2-hexanone 28.03
    octyl acetate 17.54
    limonene 13.35
    1,2-dimethoxyethane 117.39
    ethyl orthosilicate 30.15
    tributyl phosphate 16.08
    diacetone alcohol 81.09
    N,N-dimethylaniline 26.67
    acrylonitrile 48.42
    aniline 24.87
    1,3-propanediol 33.31
    bromobenzene 30.44
    dibromomethane 101.58
    1,1,2,2-tetrachloroethane 184.51
    2-methyl-cyclohexyl acetate 35.77
    tetrabutyl urea 20.46
    diisobutyl methanol 12.49
    2-phenylethanol 31.12
    styrene 10.68
    dioctyl adipate 26.77
    dimethyl sulfate 164.32
    ethyl butyrate 36.06
    methyl lactate 54.61
    butyl lactate 28.81
    diethyl carbonate 34.2
    propanediol butyl ether 29.71
    triethyl orthoformate 36.55
    p-tert-butyltoluene 11.54
    methyl 4-tert-butylbenzoate 54.66
    morpholine 105.86
    tert-butylamine 15.27
    n-dodecanol 5.88
    dimethoxymethane 179.34
    ethylene carbonate 67.15
    cyrene 62.19
    2-ethoxyethyl acetate 70.27
    2-ethylhexyl acetate 32.25
    1,2,4-trichlorobenzene 51.48
    4-methylpyridine 40.17
    dibutyl ether 14.85
    2,6-dimethyl-4-heptanol 12.49
    DEF 77.26
    dimethyl isosorbide 110.88
    tetrachloroethylene 116.65
    eugenol 46.45
    triacetin 66.19
    span 80 32.74
    1,4-butanediol 11.87
    1,1-dichloroethane 75.22
    2-methyl-1-pentanol 16.86
    methyl formate 59.37
    2-methyl-1-butanol 17.54
    n-decane 1.49
    butyronitrile 20.45
    3,7-dimethyl-1-octanol 12.45
    1-chlorooctane 6.97
    1-chlorotetradecane 2.95
    n-nonane 1.24
    undecane 1.01
    tert-butylcyclohexane 2.0
    cyclooctane 1.32
    cyclopentanol 26.72
    tetrahydropyran 61.93
    tert-amyl methyl ether 42.04
    2,5,8-trioxanonane 101.67
    1-hexene 4.53
    2-isopropoxyethanol 51.22
    2,2,2-trifluoroethanol 77.64
    methyl butyrate 44.17

    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