Sofalcone

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  • Identifiers

    CAS number
    64506-49-6

    Molecular formula
    C27H30O6

    SMILES
    CC(=CCOC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 58.89%
    Floral 57.08%
    Balsamic 46.18%
    Fruity 45.12%
    Spicy 39.64%
    Herbal 36.56%
    Powdery 30.55%
    Woody 29.6%
    Warm 29.08%
    Rose 28.92%

     

    Flavor
    Bitter 43.31%
    Odorless 23.25%
    Heather 20.13%
    Ethyl benzoate 20.06%
    Broom 19.95%
    Genet 19.85%
    Parsley 19.45%
    Lovage 19.29%
    Aniseed 18.6%
    Valerian 18.51%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.2

    pKa est.
    8.52 (weak base)

    Molecular weight
    450.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    878°C

    Flash point

    • 250.9 ˚C est.

  • Synonyms

    • sofalcone
    • 64506-49-6
    • Solon
    • Sofalcona
    • Sofalconum
    • SU-88
    • 2B668TJX8E
    • (5-((3-Methyl-2-butenyl)oxy)-2-(p-((3-methyl-2-butenyl)oxy)cinnamoyl)phenoxy)acetic acid
    • Acetic acid, 2-(5-((3-methyl-2-buten-1-yl)oxy)-2-((2E)-3-(4-((3-methyl-2-buten-1-yl)oxy)phenyl)-1-oxo-2-propen-1-yl)phenoxy)-
    • DTXSID5023586
    • CHEBI:135732
    • 2-(5-((3-methylbut-2-en-1-yl)oxy)-2-((2E)-3-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)prop-2-enoyl)phenoxy)acetic acid
    • 2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid
    • RefChem:888054
    • 2-carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy)chalcone
    • DTXCID30810250
    • Sofalcone [INN:JAN]
    • 153175-87-2
    • Sofalcone [MI]
    • MFCD00868207
    • Sofalcone (JAN)
    • Sofalcone [INN]
    • Sofalcone [JAN]
    • Sofalcone [MART.]
    • Sofalcone [WHO-DD]
    • 2-(5-((3-Methylbut-2-en-1-yl)oxy)-2-(3-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)acryloyl)phenoxy)acetic acid
    • 2-[5-(3-methylbut-2-enoxy)-2-[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
    • Acetic acid,[5-[(3-methyl-2-butenyl)oxy]-2-[3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-1-oxo-2-propenyl]phenoxy]-
    • NCGC00159481-02
    • Isoprenyl chalcone
    • (E)-2-(5-((3-Methylbut-2-en-1-yl)oxy)-2-(3-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)acryloyl)phenoxy)acetic acid
    • Sofalconum [Latin]
    • DTXCID103586
    • Sofalcona [Spanish]
    • {5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid
    • CAS-64506-49-6
    • Solon (TN)
    • BRN 2191482
    • UNII-2B668TJX8E
    • Tofalcone
    • Lavin
    • SU 88
    • Sofalcone (Standard)
    • 2'-Carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy)chalcone
    • SCHEMBL24786
    • 2'-carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy) chalcone
    • CHEMBL1441961
    • SCHEMBL29363342
    • HY-B2184R
    • DTXSID50860797
    • GFWRVVCDTLRWPK-KPKJPENVSA-N
    • BDBM755080
    • HMS5084D04
    • HY-B2184
    • Tox21_111705
    • s5450
    • AKOS015895236
    • Tox21_111705_1
    • CCG-269238
    • CS-7893
    • DB05197
    • FS27851
    • KS-1141
    • US20250213569, Compound 68
    • NCGC00159481-03
    • AC-22578
    • Acetic acid, (5((3-methyl-2-butenyl)oxy)-2-(3-(4-((3-methyl-2-butenyl)oxy)phenyl)-1-oxo-2-propenyl)phenoxy)-
    • NS00069357
    • D01956
    • D70405
    • SBI-0654090.0001
    • 506S496
    • BRD-K01039503-001-01-2
    • Q15410187
    • 2-Carboxymethoxy-4,4-Bis(3-Methyl-2-Butenyloxy)Chalcone
    • 2'-carboxymethoxy-4,4'-bis(3-methylbut-2-enyloxy)chalcone sofalcone
    • ({5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenyl}oxy)acetic acid
    • 2-[5-[(3-methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]-acetic acid
    • 2-[5-[(3-Methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]acetic acid
    • 2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-(3-{4-[(3-methylbut-2-en-1- yl)oxy]phenyl}prop-2-enoyl)phenoxy}acetic acid
    • 64506-49-6

  • Applications

    Sofalcone is used in the pharmaceutical sector, where it is considered as an active pharmaceutical ingredient or as an intermediate in the synthesis of related compounds. In chemical manufacturing, it is used as a synthetic building block for preparing related heterocyclic structures. In research and development settings, it can serve as a reference material or starting point for exploratory synthesis and formulation studies. As a specialty organic compound, it may appear in small-scale pilot production and process-chemistry workflows where its functional groups can be selectively transformed.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.46
    methanol 11.72
    isopropanol 21.58
    water 0.01
    ethyl acetate 34.59
    n-propanol 28.01
    acetone 114.12
    n-butanol 18.1
    acetonitrile 18.9
    DMF 80.98
    toluene 18.19
    isobutanol 15.77
    1,4-dioxane 54.52
    methyl acetate 46.58
    THF 407.54
    2-butanone 108.53
    n-pentanol 18.79
    sec-butanol 32.85
    n-hexane 1.18
    ethylene glycol 1.77
    NMP 81.49
    cyclohexane 1.8
    DMSO 393.32
    n-butyl acetate 12.74
    n-octanol 4.98
    chloroform 175.21
    n-propyl acetate 20.14
    acetic acid 53.17
    dichloromethane 146.9
    cyclohexanone 89.54
    propylene glycol 11.16
    isopropyl acetate 19.76
    DMAc 250.28
    2-ethoxyethanol 42.02
    isopentanol 12.71
    n-heptane 0.73
    ethyl formate 18.04
    1,2-dichloroethane 75.59
    n-hexanol 8.04
    2-methoxyethanol 48.5
    isobutyl acetate 10.63
    tetrachloromethane 9.73
    n-pentyl acetate 10.81
    transcutol 83.85
    n-heptanol 5.18
    ethylbenzene 6.97
    MIBK 21.5
    2-propoxyethanol 31.15
    tert-butanol 26.25
    MTBE 26.43
    2-butoxyethanol 18.65
    propionic acid 31.33
    o-xylene 8.59
    formic acid 9.19
    diethyl ether 25.04
    m-xylene 6.41
    p-xylene 9.32
    chlorobenzene 18.59
    dimethyl carbonate 18.31
    n-octane 0.4
    formamide 18.88
    cyclopentanone 145.86
    2-pentanone 52.07
    anisole 21.37
    cyclopentyl methyl ether 39.0
    gamma-butyrolactone 104.56
    1-methoxy-2-propanol 51.18
    pyridine 59.09
    3-pentanone 47.72
    furfural 46.83
    n-dodecane 0.36
    diethylene glycol 12.23
    diisopropyl ether 3.72
    tert-amyl alcohol 31.8
    acetylacetone 60.23
    n-hexadecane 0.41
    acetophenone 23.9
    methyl propionate 36.66
    isopentyl acetate 12.81
    trichloroethylene 143.65
    n-nonanol 5.79
    cyclohexanol 21.71
    benzyl alcohol 19.71
    2-ethylhexanol 5.47
    isooctanol 4.82
    dipropyl ether 12.01
    1,2-dichlorobenzene 16.69
    ethyl lactate 13.74
    propylene carbonate 32.6
    n-methylformamide 27.29
    2-pentanol 13.2
    n-pentane 0.97
    1-propoxy-2-propanol 25.95
    1-methoxy-2-propyl acetate 25.62
    2-(2-methoxypropoxy) propanol 29.82
    mesitylene 3.06
    ε-caprolactone 55.02
    p-cymene 3.04
    epichlorohydrin 159.49
    1,1,1-trichloroethane 57.33
    2-aminoethanol 8.47
    morpholine-4-carbaldehyde 61.03
    sulfolane 156.83
    2,2,4-trimethylpentane 0.81
    2-methyltetrahydrofuran 92.64
    n-hexyl acetate 12.98
    isooctane 0.3
    2-(2-butoxyethoxy)ethanol 31.3
    sec-butyl acetate 12.69
    tert-butyl acetate 21.74
    decalin 0.94
    glycerin 12.15
    diglyme 63.76
    acrylic acid 25.79
    isopropyl myristate 6.11
    n-butyric acid 32.89
    acetyl acetate 21.02
    di(2-ethylhexyl) phthalate 7.64
    ethyl propionate 18.98
    nitromethane 100.38
    1,2-diethoxyethane 25.18
    benzonitrile 12.68
    trioctyl phosphate 4.75
    1-bromopropane 42.66
    gamma-valerolactone 122.33
    n-decanol 4.25
    triethyl phosphate 10.42
    4-methyl-2-pentanol 5.91
    propionitrile 19.08
    vinylene carbonate 23.76
    1,1,2-trichlorotrifluoroethane 83.86
    DMS 16.98
    cumene 3.97
    2-octanol 3.62
    2-hexanone 35.47
    octyl acetate 8.03
    limonene 4.93
    1,2-dimethoxyethane 69.18
    ethyl orthosilicate 9.94
    tributyl phosphate 6.9
    diacetone alcohol 34.75
    N,N-dimethylaniline 15.06
    acrylonitrile 21.2
    aniline 22.58
    1,3-propanediol 14.54
    bromobenzene 18.56
    dibromomethane 91.02
    1,1,2,2-tetrachloroethane 128.35
    2-methyl-cyclohexyl acetate 14.45
    tetrabutyl urea 12.06
    diisobutyl methanol 3.68
    2-phenylethanol 12.08
    styrene 8.83
    dioctyl adipate 12.9
    dimethyl sulfate 41.51
    ethyl butyrate 14.18
    methyl lactate 19.41
    butyl lactate 12.75
    diethyl carbonate 10.08
    propanediol butyl ether 14.47
    triethyl orthoformate 14.41
    p-tert-butyltoluene 2.85
    methyl 4-tert-butylbenzoate 19.34
    morpholine 92.32
    tert-butylamine 9.68
    n-dodecanol 3.14
    dimethoxymethane 63.26
    ethylene carbonate 20.25
    cyrene 31.57
    2-ethoxyethyl acetate 21.13
    2-ethylhexyl acetate 9.56
    1,2,4-trichlorobenzene 24.88
    4-methylpyridine 42.13
    dibutyl ether 9.08
    2,6-dimethyl-4-heptanol 3.68
    DEF 43.37
    dimethyl isosorbide 45.98
    tetrachloroethylene 55.22
    eugenol 17.34
    triacetin 23.8
    span 80 19.09
    1,4-butanediol 7.01
    1,1-dichloroethane 70.73
    2-methyl-1-pentanol 15.02
    methyl formate 20.59
    2-methyl-1-butanol 16.37
    n-decane 0.68
    butyronitrile 15.59
    3,7-dimethyl-1-octanol 5.72
    1-chlorooctane 3.85
    1-chlorotetradecane 1.48
    n-nonane 0.58
    undecane 0.47
    tert-butylcyclohexane 0.79
    cyclooctane 0.44
    cyclopentanol 33.36
    tetrahydropyran 75.66
    tert-amyl methyl ether 22.71
    2,5,8-trioxanonane 45.3
    1-hexene 6.72
    2-isopropoxyethanol 27.37
    2,2,2-trifluoroethanol 14.03
    methyl butyrate 25.39

    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