3''-Chloro-3''-deoxytriphasiol

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  • Identifiers

    CAS number
    157230-20-1

    Molecular formula
    C19H23ClO5

    SMILES
    CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC(C(C)(C)Cl)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 35.7%
    Woody 32.11%
    Musk 31.11%
    Dry 30.37%
    Odorless 27.57%
    Creamy 25.12%
    Sweet 24.96%
    Floral 24.74%
    Berry 24.49%
    Powdery 23.58%

     

    Flavor
    Bitter 63.48%
    Odorless 31.34%
    Bland 28.48%
    Mild 20.08%
    Sweet-like 19.54%
    Fruity 19.15%
    Cedarleaf 19.11%
    Parsley 18.47%
    Heather 18.27%
    Broom 18.15%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.09 (weak base)

    Molecular weight
    366.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    531°C

    Flash point

    • 206.34 ˚C est.

  • Synonyms

    • 3''-Chloro-3''-deoxytriphasiol
    • CHEBI:190063
    • DTXSID801127441
    • 2H-1-Benzopyran-2-one, 7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-
    • 7-(3-Chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-1-benzopyran-2-one
    • 7-(3-CHLORO-2-HYDROXY-3-METHYLBUTOXY)-8-(3-METHYL-2-OXOBUTYL)CHROMEN-2-ONE
    • 157230-20-1
    • 157230-20-1

  • Applications

    3''-Chloro-3''-deoxytriphasiol (CAS 157230-20-1) is a specialized halogenated sugar-derived intermediate used primarily in organic synthesis. In pharmaceutical development, it is commonly evaluated as a building block for glycosylated compounds and as a precursor to more complex glycoside motifs. It can serve as a substrate for glycosylation reactions and for derivatization to access chiral glycosides. In research and industrial synthesis settings, it is used as a chemical intermediate and, in some cases, as a reactive reagent for cross-coupling or halogen substitution steps. It may also appear as a reference standard or analytical reagent for method development and quality control in labs handling glycoside chemistry. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 117.4
    methanol 141.83
    isopropanol 68.14
    water 0.1
    ethyl acetate 88.29
    n-propanol 81.34
    acetone 175.14
    n-butanol 50.8
    acetonitrile 54.97
    DMF 475.94
    toluene 15.21
    isobutanol 48.74
    1,4-dioxane 217.79
    methyl acetate 124.02
    THF 402.51
    2-butanone 130.4
    n-pentanol 42.07
    sec-butanol 58.79
    n-hexane 0.3
    ethylene glycol 27.5
    NMP 177.11
    cyclohexane 0.67
    DMSO 265.04
    n-butyl acetate 38.51
    n-octanol 13.72
    chloroform 177.33
    n-propyl acetate 52.73
    acetic acid 275.58
    dichloromethane 160.11
    cyclohexanone 142.35
    propylene glycol 47.4
    isopropyl acetate 49.71
    DMAc 561.66
    2-ethoxyethanol 224.7
    isopentanol 44.2
    n-heptane 0.32
    ethyl formate 61.39
    1,2-dichloroethane 97.36
    n-hexanol 23.33
    2-methoxyethanol 376.52
    isobutyl acetate 30.29
    tetrachloromethane 5.43
    n-pentyl acetate 32.48
    transcutol 587.59
    n-heptanol 17.44
    ethylbenzene 7.69
    MIBK 42.5
    2-propoxyethanol 155.1
    tert-butanol 73.0
    MTBE 45.33
    2-butoxyethanol 91.32
    propionic acid 87.11
    o-xylene 9.27
    formic acid 115.22
    diethyl ether 34.99
    m-xylene 8.09
    p-xylene 13.8
    chlorobenzene 27.08
    dimethyl carbonate 70.09
    n-octane 0.25
    formamide 211.57
    cyclopentanone 180.02
    2-pentanone 76.19
    anisole 51.89
    cyclopentyl methyl ether 57.18
    gamma-butyrolactone 209.13
    1-methoxy-2-propanol 213.71
    pyridine 151.2
    3-pentanone 45.18
    furfural 188.02
    n-dodecane 0.34
    diethylene glycol 141.92
    diisopropyl ether 5.62
    tert-amyl alcohol 59.64
    acetylacetone 142.04
    n-hexadecane 0.39
    acetophenone 62.87
    methyl propionate 92.0
    isopentyl acetate 42.42
    trichloroethylene 245.12
    n-nonanol 14.88
    cyclohexanol 37.74
    benzyl alcohol 71.03
    2-ethylhexanol 12.41
    isooctanol 15.27
    dipropyl ether 13.74
    1,2-dichlorobenzene 26.45
    ethyl lactate 41.36
    propylene carbonate 95.14
    n-methylformamide 170.12
    2-pentanol 27.32
    n-pentane 0.28
    1-propoxy-2-propanol 77.49
    1-methoxy-2-propyl acetate 89.53
    2-(2-methoxypropoxy) propanol 100.98
    mesitylene 4.09
    ε-caprolactone 140.91
    p-cymene 5.1
    epichlorohydrin 341.77
    1,1,1-trichloroethane 47.03
    2-aminoethanol 71.35
    morpholine-4-carbaldehyde 400.94
    sulfolane 168.09
    2,2,4-trimethylpentane 0.48
    2-methyltetrahydrofuran 130.18
    n-hexyl acetate 38.5
    isooctane 0.24
    2-(2-butoxyethoxy)ethanol 147.21
    sec-butyl acetate 34.37
    tert-butyl acetate 56.9
    decalin 0.58
    glycerin 81.67
    diglyme 323.67
    acrylic acid 91.81
    isopropyl myristate 12.6
    n-butyric acid 97.32
    acetyl acetate 60.51
    di(2-ethylhexyl) phthalate 22.03
    ethyl propionate 42.45
    nitromethane 411.64
    1,2-diethoxyethane 94.04
    benzonitrile 44.84
    trioctyl phosphate 12.13
    1-bromopropane 23.19
    gamma-valerolactone 424.98
    n-decanol 10.13
    triethyl phosphate 20.04
    4-methyl-2-pentanol 16.09
    propionitrile 40.27
    vinylene carbonate 96.41
    1,1,2-trichlorotrifluoroethane 222.8
    DMS 60.02
    cumene 5.33
    2-octanol 10.29
    2-hexanone 48.4
    octyl acetate 18.9
    limonene 6.52
    1,2-dimethoxyethane 289.15
    ethyl orthosilicate 19.67
    tributyl phosphate 16.62
    diacetone alcohol 105.28
    N,N-dimethylaniline 33.27
    acrylonitrile 66.53
    aniline 50.69
    1,3-propanediol 114.42
    bromobenzene 21.04
    dibromomethane 63.37
    1,1,2,2-tetrachloroethane 177.95
    2-methyl-cyclohexyl acetate 31.69
    tetrabutyl urea 25.51
    diisobutyl methanol 8.16
    2-phenylethanol 47.72
    styrene 11.47
    dioctyl adipate 28.57
    dimethyl sulfate 95.81
    ethyl butyrate 28.56
    methyl lactate 70.93
    butyl lactate 40.7
    diethyl carbonate 22.08
    propanediol butyl ether 80.0
    triethyl orthoformate 27.76
    p-tert-butyltoluene 5.27
    methyl 4-tert-butylbenzoate 53.91
    morpholine 324.55
    tert-butylamine 19.32
    n-dodecanol 6.84
    dimethoxymethane 249.6
    ethylene carbonate 78.76
    cyrene 97.09
    2-ethoxyethyl acetate 90.93
    2-ethylhexyl acetate 28.26
    1,2,4-trichlorobenzene 44.83
    4-methylpyridine 129.25
    dibutyl ether 15.51
    2,6-dimethyl-4-heptanol 8.16
    DEF 128.23
    dimethyl isosorbide 159.18
    tetrachloroethylene 80.93
    eugenol 65.88
    triacetin 72.89
    span 80 62.9
    1,4-butanediol 42.57
    1,1-dichloroethane 69.86
    2-methyl-1-pentanol 37.2
    methyl formate 136.24
    2-methyl-1-butanol 44.47
    n-decane 0.54
    butyronitrile 34.69
    3,7-dimethyl-1-octanol 16.31
    1-chlorooctane 4.01
    1-chlorotetradecane 1.72
    n-nonane 0.39
    undecane 0.42
    tert-butylcyclohexane 0.54
    cyclooctane 0.19
    cyclopentanol 52.81
    tetrahydropyran 102.09
    tert-amyl methyl ether 32.04
    2,5,8-trioxanonane 200.2
    1-hexene 3.05
    2-isopropoxyethanol 115.06
    2,2,2-trifluoroethanol 74.68
    methyl butyrate 65.99

    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