Triphasiol

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  • Identifiers

    CAS number
    81445-98-9

    Molecular formula
    C19H24O6

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 37.37%
    Sweet 34.61%
    Creamy 32.38%
    Odorless 29.72%
    Vanilla 28.58%
    Milky 28.17%
    Musk 27.89%
    Berry 25.59%
    Dry 25.49%
    Powdery 24.41%

     

    Flavor
    Bitter 57.77%
    Fruity 33.42%
    Odorless 31.09%
    Bland 26.16%
    Mild 22.95%
    Sweet-like 19.9%
    Parsley 18.56%
    Orange flower 18.44%
    Heather 18.38%
    Cedarleaf 18.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.6 (weak base)

    Molecular weight
    348.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    707°C

    Melting point expt.

    • 85 °C

    Flash point

    • 221.43 ˚C est.

  • Synonyms

    • Triphasiol
    • 81445-98-9
    • 2H-1-Benzopyran-2-one, 7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-
    • SCHEMBL31000417
    • CHEBI:175421
    • DTXSID201001994
    • 7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one
    • 7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one
    • 7-(2,3-dihydroxy-3-methyl-butoxy)-8-(3-methyl-2-oxo-butyl)chromen-2-one
    • 7-(2,3-Dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-1-benzopyran-2-one
    • 81445-98-9

  • Applications

    Triphasiol (CAS 81445-98-9) is used as an odorant and fragrance ingredient in perfumery and cosmetic formulations, providing distinct scent notes in personal care products; it may function as a co-solvent in industrial formulations; it can serve as a processing aid or modifier in polymers and plastics; it is sometimes employed as an intermediate in chemical synthesis; and it may be added as a scenting additive in household and cleaning products; its exact role depends on formulation requirements and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 201.11
    methanol 341.71
    isopropanol 112.76
    water 0.4
    ethyl acetate 67.38
    n-propanol 123.26
    acetone 202.25
    n-butanol 67.19
    acetonitrile 63.44
    DMF 674.31
    toluene 7.11
    isobutanol 60.95
    1,4-dioxane 218.86
    methyl acetate 117.79
    THF 442.51
    2-butanone 115.83
    n-pentanol 48.48
    sec-butanol 71.33
    n-hexane 0.34
    ethylene glycol 67.12
    NMP 198.22
    cyclohexane 0.65
    DMSO 696.15
    n-butyl acetate 24.75
    n-octanol 10.1
    chloroform 56.52
    n-propyl acetate 37.96
    acetic acid 473.77
    dichloromethane 58.99
    cyclohexanone 112.25
    propylene glycol 95.66
    isopropyl acetate 40.12
    DMAc 648.97
    2-ethoxyethanol 293.76
    isopentanol 49.13
    n-heptane 0.31
    ethyl formate 55.92
    1,2-dichloroethane 51.49
    n-hexanol 20.13
    2-methoxyethanol 602.2
    isobutyl acetate 20.43
    tetrachloromethane 2.76
    n-pentyl acetate 19.11
    transcutol 562.59
    n-heptanol 13.59
    ethylbenzene 4.45
    MIBK 34.79
    2-propoxyethanol 162.72
    tert-butanol 102.34
    MTBE 40.71
    2-butoxyethanol 84.86
    propionic acid 114.28
    o-xylene 5.2
    formic acid 277.48
    diethyl ether 34.89
    m-xylene 4.2
    p-xylene 7.89
    chlorobenzene 10.38
    dimethyl carbonate 65.81
    n-octane 0.22
    formamide 454.65
    cyclopentanone 185.6
    2-pentanone 65.73
    anisole 31.84
    cyclopentyl methyl ether 51.26
    gamma-butyrolactone 231.88
    1-methoxy-2-propanol 291.12
    pyridine 104.94
    3-pentanone 35.22
    furfural 162.8
    n-dodecane 0.26
    diethylene glycol 185.72
    diisopropyl ether 4.62
    tert-amyl alcohol 71.33
    acetylacetone 127.23
    n-hexadecane 0.3
    acetophenone 40.33
    methyl propionate 82.2
    isopentyl acetate 28.18
    trichloroethylene 108.66
    n-nonanol 11.27
    cyclohexanol 37.1
    benzyl alcohol 50.77
    2-ethylhexanol 9.26
    isooctanol 11.47
    dipropyl ether 11.33
    1,2-dichlorobenzene 10.88
    ethyl lactate 38.64
    propylene carbonate 80.22
    n-methylformamide 271.9
    2-pentanol 29.2
    n-pentane 0.32
    1-propoxy-2-propanol 72.17
    1-methoxy-2-propyl acetate 64.12
    2-(2-methoxypropoxy) propanol 93.48
    mesitylene 2.48
    ε-caprolactone 114.09
    p-cymene 3.05
    epichlorohydrin 293.82
    1,1,1-trichloroethane 19.35
    2-aminoethanol 147.41
    morpholine-4-carbaldehyde 409.11
    sulfolane 248.85
    2,2,4-trimethylpentane 0.38
    2-methyltetrahydrofuran 118.78
    n-hexyl acetate 25.38
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 146.73
    sec-butyl acetate 23.44
    tert-butyl acetate 46.12
    decalin 0.48
    glycerin 164.18
    diglyme 302.14
    acrylic acid 118.39
    isopropyl myristate 8.87
    n-butyric acid 117.2
    acetyl acetate 45.95
    di(2-ethylhexyl) phthalate 16.33
    ethyl propionate 32.22
    nitromethane 581.07
    1,2-diethoxyethane 66.68
    benzonitrile 26.47
    trioctyl phosphate 9.07
    1-bromopropane 12.41
    gamma-valerolactone 428.85
    n-decanol 7.9
    triethyl phosphate 14.05
    4-methyl-2-pentanol 14.9
    propionitrile 36.41
    vinylene carbonate 70.21
    1,1,2-trichlorotrifluoroethane 215.07
    DMS 43.45
    cumene 3.36
    2-octanol 7.03
    2-hexanone 36.85
    octyl acetate 13.33
    limonene 3.91
    1,2-dimethoxyethane 322.7
    ethyl orthosilicate 13.78
    tributyl phosphate 12.4
    diacetone alcohol 112.61
    N,N-dimethylaniline 23.92
    acrylonitrile 61.04
    aniline 33.78
    1,3-propanediol 203.67
    bromobenzene 7.24
    dibromomethane 22.87
    1,1,2,2-tetrachloroethane 85.93
    2-methyl-cyclohexyl acetate 20.29
    tetrabutyl urea 20.19
    diisobutyl methanol 6.53
    2-phenylethanol 32.53
    styrene 6.01
    dioctyl adipate 20.48
    dimethyl sulfate 100.48
    ethyl butyrate 19.53
    methyl lactate 80.47
    butyl lactate 30.61
    diethyl carbonate 15.09
    propanediol butyl ether 80.81
    triethyl orthoformate 20.12
    p-tert-butyltoluene 3.06
    methyl 4-tert-butylbenzoate 41.53
    morpholine 351.39
    tert-butylamine 23.11
    n-dodecanol 5.56
    dimethoxymethane 293.61
    ethylene carbonate 60.77
    cyrene 86.05
    2-ethoxyethyl acetate 57.8
    2-ethylhexyl acetate 17.07
    1,2,4-trichlorobenzene 20.57
    4-methylpyridine 77.02
    dibutyl ether 11.7
    2,6-dimethyl-4-heptanol 6.53
    DEF 118.29
    dimethyl isosorbide 131.3
    tetrachloroethylene 42.65
    eugenol 53.54
    triacetin 51.93
    span 80 56.3
    1,4-butanediol 65.67
    1,1-dichloroethane 29.73
    2-methyl-1-pentanol 37.97
    methyl formate 198.16
    2-methyl-1-butanol 50.05
    n-decane 0.42
    butyronitrile 29.4
    3,7-dimethyl-1-octanol 12.22
    1-chlorooctane 2.61
    1-chlorotetradecane 1.23
    n-nonane 0.32
    undecane 0.32
    tert-butylcyclohexane 0.41
    cyclooctane 0.18
    cyclopentanol 66.3
    tetrahydropyran 93.69
    tert-amyl methyl ether 27.99
    2,5,8-trioxanonane 193.94
    1-hexene 2.79
    2-isopropoxyethanol 127.66
    2,2,2-trifluoroethanol 114.75
    methyl butyrate 51.89

    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