Thellungianin G

Overview IFRA Request a quote

  • Identifiers

    CAS number
    97180-28-4

    Molecular formula
    C15H20O4

    SMILES
    CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C2C(O2)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 62.21%
    Sweet 39.07%
    Berry 37.36%
    Vanilla 34.6%
    Floral 29.46%
    Creamy 28.54%
    Caramellic 28.38%
    Powdery 24.88%
    Grape 24.71%
    Milky 21.95%

     

    Flavor
    Bitter 63.39%
    Bland 27.13%
    Odorless 21.94%
    Parsley 21.24%
    Cedarleaf 21.13%
    Sweet-like 20.68%
    Carrot 20.14%
    Heather 20.03%
    Green pepper 19.88%
    Broom 19.86%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.32 (neutral)

    Molecular weight
    264.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    336°C

    Flash point

    • 138.02 ˚C est.

  • Synonyms

    • Thellungianin G
    • 4-methoxy-2-(3-methyloxiran-2-yl)phenyl 2-methylbutanoate
    • 2-(1',2'-epoxy)-4-methoxyphenyl-2-methylbutyrate
    • RefChem:932920
    • Butanoic acid, 2-methyl-, 4-methoxy-2-(3-methyloxiranyl)phenyl ester
    • [4-methoxy-2-(3-methyloxiran-2-yl)phenyl] 2-methylbutanoate
    • 97180-28-4
    • epoxypseudoisoeugenol-2-methylbutyrate
    • Epoxypseudobisoeugenyl-2-methylbutyrate
    • 2-(1',2'-Epoxypropyl)-4-methoxyphenyl 2-methylbutanoate
    • SCHEMBL30105457
    • 4-Methoxy-2-(3-methyl-2-oxiranyl)phenyl 2-methylbutanoate
    • DTXSID10337854
    • CHEBI:174474
    • VXWVNVFBEJTTKA-UHFFFAOYSA-N
    • Epoxypseudoisoeugenol 2-methylbutanoate
    • epoxypseudoisoeugenol-2-methylbutanoate
    • 4-Methoxy-2-(3-methyl-2-oxiranyl)phenyl 2-methylbutanoate #
    • 97180-28-4

  • Applications

    Thellungianin G (CAS 97180-28-4) is viewed as an intermediate and a scaffold for organic synthesis, commonly used as a building block in synthetic routes and as a basis for library generation in medicinal chemistry; it is also considered as a core for developing bioactive compounds; in polymers and plastics, it may be evaluated as an antioxidant or stabilizer for polymer formulations; in coatings and inks, it can be explored as a derivatizable precursor or functional component; in analytical chemistry, it can serve as a reference standard or research reagent to support method development and compound characterization.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 502.95
    methanol 524.32
    isopropanol 308.7
    water 0.18
    ethyl acetate 1109.3
    n-propanol 332.95
    acetone 895.83
    n-butanol 313.8
    acetonitrile 826.65
    DMF 692.9
    toluene 323.64
    isobutanol 229.89
    1,4-dioxane 975.05
    methyl acetate 971.84
    THF 992.79
    2-butanone 811.79
    n-pentanol 243.87
    sec-butanol 327.46
    n-hexane 6.91
    ethylene glycol 91.05
    NMP 432.09
    cyclohexane 23.36
    DMSO 651.84
    n-butyl acetate 410.39
    n-octanol 48.6
    chloroform 2050.75
    n-propyl acetate 480.08
    acetic acid 763.91
    dichloromethane 2072.7
    cyclohexanone 695.89
    propylene glycol 120.73
    isopropyl acetate 561.72
    DMAc 918.48
    2-ethoxyethanol 694.37
    isopentanol 309.75
    n-heptane 3.34
    ethyl formate 395.93
    1,2-dichloroethane 1210.34
    n-hexanol 169.82
    2-methoxyethanol 856.22
    isobutyl acetate 289.83
    tetrachloromethane 130.83
    n-pentyl acetate 167.2
    transcutol 1258.12
    n-heptanol 60.04
    ethylbenzene 145.64
    MIBK 332.54
    2-propoxyethanol 455.75
    tert-butanol 407.74
    MTBE 503.3
    2-butoxyethanol 210.94
    propionic acid 369.52
    o-xylene 148.93
    formic acid 263.94
    diethyl ether 603.23
    m-xylene 157.63
    p-xylene 208.76
    chlorobenzene 443.93
    dimethyl carbonate 294.22
    n-octane 1.97
    formamide 574.06
    cyclopentanone 682.61
    2-pentanone 650.77
    anisole 395.65
    cyclopentyl methyl ether 370.53
    gamma-butyrolactone 751.06
    1-methoxy-2-propanol 547.62
    pyridine 942.21
    3-pentanone 445.43
    furfural 752.02
    n-dodecane 2.9
    diethylene glycol 405.27
    diisopropyl ether 118.4
    tert-amyl alcohol 365.16
    acetylacetone 828.12
    n-hexadecane 3.49
    acetophenone 376.14
    methyl propionate 666.52
    isopentyl acetate 376.32
    trichloroethylene 2228.99
    n-nonanol 50.82
    cyclohexanol 280.66
    benzyl alcohol 348.63
    2-ethylhexanol 99.02
    isooctanol 56.94
    dipropyl ether 97.92
    1,2-dichlorobenzene 372.03
    ethyl lactate 177.38
    propylene carbonate 444.3
    n-methylformamide 399.6
    2-pentanol 219.39
    n-pentane 6.91
    1-propoxy-2-propanol 239.23
    1-methoxy-2-propyl acetate 449.19
    2-(2-methoxypropoxy) propanol 226.65
    mesitylene 76.19
    ε-caprolactone 643.27
    p-cymene 56.12
    epichlorohydrin 1331.32
    1,1,1-trichloroethane 792.84
    2-aminoethanol 190.94
    morpholine-4-carbaldehyde 755.15
    sulfolane 545.91
    2,2,4-trimethylpentane 11.91
    2-methyltetrahydrofuran 768.55
    n-hexyl acetate 203.04
    isooctane 6.85
    2-(2-butoxyethoxy)ethanol 311.41
    sec-butyl acetate 361.1
    tert-butyl acetate 465.61
    decalin 18.15
    glycerin 178.53
    diglyme 670.88
    acrylic acid 327.78
    isopropyl myristate 73.83
    n-butyric acid 546.38
    acetyl acetate 658.66
    di(2-ethylhexyl) phthalate 85.57
    ethyl propionate 388.08
    nitromethane 1352.73
    1,2-diethoxyethane 408.03
    benzonitrile 386.59
    trioctyl phosphate 47.98
    1-bromopropane 428.9
    gamma-valerolactone 958.56
    n-decanol 38.06
    triethyl phosphate 120.26
    4-methyl-2-pentanol 129.34
    propionitrile 440.88
    vinylene carbonate 456.57
    1,1,2-trichlorotrifluoroethane 735.31
    DMS 324.55
    cumene 84.02
    2-octanol 40.82
    2-hexanone 368.12
    octyl acetate 92.39
    limonene 72.38
    1,2-dimethoxyethane 909.43
    ethyl orthosilicate 113.22
    tributyl phosphate 74.32
    diacetone alcohol 443.11
    N,N-dimethylaniline 184.71
    acrylonitrile 550.0
    aniline 369.94
    1,3-propanediol 347.85
    bromobenzene 513.72
    dibromomethane 1160.45
    1,1,2,2-tetrachloroethane 1492.74
    2-methyl-cyclohexyl acetate 182.52
    tetrabutyl urea 82.47
    diisobutyl methanol 60.97
    2-phenylethanol 246.81
    styrene 213.49
    dioctyl adipate 119.18
    dimethyl sulfate 329.97
    ethyl butyrate 248.85
    methyl lactate 217.92
    butyl lactate 123.06
    diethyl carbonate 199.58
    propanediol butyl ether 159.07
    triethyl orthoformate 159.13
    p-tert-butyltoluene 53.16
    methyl 4-tert-butylbenzoate 170.8
    morpholine 1153.03
    tert-butylamine 183.49
    n-dodecanol 29.77
    dimethoxymethane 626.59
    ethylene carbonate 392.46
    cyrene 231.79
    2-ethoxyethyl acetate 374.14
    2-ethylhexyl acetate 268.39
    1,2,4-trichlorobenzene 455.85
    4-methylpyridine 856.21
    dibutyl ether 87.83
    2,6-dimethyl-4-heptanol 60.97
    DEF 572.96
    dimethyl isosorbide 326.4
    tetrachloroethylene 795.2
    eugenol 176.96
    triacetin 254.79
    span 80 148.55
    1,4-butanediol 144.02
    1,1-dichloroethane 1036.97
    2-methyl-1-pentanol 269.61
    methyl formate 326.93
    2-methyl-1-butanol 278.7
    n-decane 4.02
    butyronitrile 425.14
    3,7-dimethyl-1-octanol 77.42
    1-chlorooctane 34.49
    1-chlorotetradecane 16.01
    n-nonane 3.01
    undecane 3.26
    tert-butylcyclohexane 14.83
    cyclooctane 5.26
    cyclopentanol 229.25
    tetrahydropyran 759.42
    tert-amyl methyl ether 332.19
    2,5,8-trioxanonane 392.66
    1-hexene 68.5
    2-isopropoxyethanol 457.04
    2,2,2-trifluoroethanol 281.32
    methyl butyrate 484.32

    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