2-Butenoic acid, 2-methyl-, 1-[8,9-dihydro-9-(2-methyl-1-oxobutoxy)-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl]-1-methylethyl ester

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  • Identifiers

    CAS number
    158446-39-0

    Molecular formula
    C24H28O7

    SMILES
    CCC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C(=CC)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 63.33%
    Berry 37.43%
    Floral 35.97%
    Grape 27.73%
    Caramellic 27.52%
    Sweet 25.49%
    Dry 25.17%
    Herbal 24.58%
    Odorless 24.07%
    Woody 23.15%

     

    Flavor
    Bitter 79.18%
    Odorless 23.14%
    Bland 23.02%
    Heather 20.08%
    Cedarleaf 19.93%
    Broom 19.7%
    Parsley 19.68%
    Genet 19.5%
    Lovage 18.76%
    Ripe apricot 18.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    6.45 (neutral)

    Molecular weight
    428.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    437°C

    Flash point

    • 217.37 ˚C est.

  • Synonyms

    • SCHEMBL27929066
    • DTXSID101103208
    • 158446-39-0
    • 2-Butenoic acid, 2-methyl-, 1-[8,9-dihydro-9-(2-methyl-1-oxobutoxy)-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl]-1-methylethyl ester
    • 158446-39-0

  • Applications

    The compound 2-Butenoic acid, 2-methyl-, 1-[8,9-dihydro-9-(2-methyl-1-oxobutoxy)-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl]-1-methylethyl ester (CAS 158446-39-0) is a specialized methacrylate ester featuring a bulky chromene-like core. In industry it is typically used as a reactive monomer/intermediate for polymer and coating formulations, including UV-curable resins, paints, and adhesives, where its large aromatic framework can influence refractive index, hardness, and gloss. In perfumery and cosmetics it may be evaluated as a fragrance component or aroma precursor, contributing to long-lasting or distinctive notes in niche formulations. It can also serve as an intermediate in pharmaceutical and medicinal-chemistry research for scaffold-building and derivative synthesis. In general manufacturing contexts it is handled as a specialty chemical for specialty coatings and sealants, and in electronics packaging as part of UV-curable adhesive systems where rapid cure and solvent resistance are valuable. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 113.32
    methanol 157.24
    isopropanol 93.7
    water 0.27
    ethyl acetate 318.29
    n-propanol 129.46
    acetone 363.89
    n-butanol 115.43
    acetonitrile 157.74
    DMF 682.14
    toluene 212.78
    isobutanol 114.15
    1,4-dioxane 375.29
    methyl acetate 326.54
    THF 654.65
    2-butanone 337.16
    n-pentanol 117.67
    sec-butanol 129.46
    n-hexane 5.81
    ethylene glycol 27.42
    NMP 1016.36
    cyclohexane 8.19
    DMSO 411.14
    n-butyl acetate 151.11
    n-octanol 50.07
    chloroform 915.8
    n-propyl acetate 187.04
    acetic acid 572.59
    dichloromethane 889.84
    cyclohexanone 547.26
    propylene glycol 48.22
    isopropyl acetate 201.1
    DMAc 952.67
    2-ethoxyethanol 250.09
    isopentanol 114.95
    n-heptane 3.54
    ethyl formate 148.79
    1,2-dichloroethane 473.71
    n-hexanol 84.4
    2-methoxyethanol 301.03
    isobutyl acetate 124.49
    tetrachloromethane 85.75
    n-pentyl acetate 154.33
    transcutol 621.39
    n-heptanol 60.35
    ethylbenzene 84.07
    MIBK 157.81
    2-propoxyethanol 275.98
    tert-butanol 101.81
    MTBE 112.93
    2-butoxyethanol 173.99
    propionic acid 299.54
    o-xylene 116.39
    formic acid 192.23
    diethyl ether 136.32
    m-xylene 112.62
    p-xylene 117.63
    chlorobenzene 274.7
    dimethyl carbonate 305.68
    n-octane 2.71
    formamide 270.08
    cyclopentanone 643.9
    2-pentanone 268.84
    anisole 170.79
    cyclopentyl methyl ether 291.95
    gamma-butyrolactone 860.51
    1-methoxy-2-propanol 258.11
    pyridine 465.4
    3-pentanone 249.21
    furfural 606.04
    n-dodecane 3.14
    diethylene glycol 180.66
    diisopropyl ether 37.14
    tert-amyl alcohol 131.79
    acetylacetone 408.79
    n-hexadecane 3.76
    acetophenone 253.99
    methyl propionate 369.54
    isopentyl acetate 144.12
    trichloroethylene 1228.91
    n-nonanol 54.18
    cyclohexanol 172.23
    benzyl alcohol 209.83
    2-ethylhexanol 55.85
    isooctanol 55.42
    dipropyl ether 56.91
    1,2-dichlorobenzene 268.17
    ethyl lactate 124.76
    propylene carbonate 443.51
    n-methylformamide 312.41
    2-pentanol 98.52
    n-pentane 5.19
    1-propoxy-2-propanol 163.8
    1-methoxy-2-propyl acetate 228.5
    2-(2-methoxypropoxy) propanol 185.99
    mesitylene 48.43
    ε-caprolactone 522.16
    p-cymene 39.18
    epichlorohydrin 859.58
    1,1,1-trichloroethane 403.84
    2-aminoethanol 68.6
    morpholine-4-carbaldehyde 836.12
    sulfolane 938.36
    2,2,4-trimethylpentane 6.18
    2-methyltetrahydrofuran 390.57
    n-hexyl acetate 177.76
    isooctane 3.03
    2-(2-butoxyethoxy)ethanol 219.66
    sec-butyl acetate 137.01
    tert-butyl acetate 177.79
    decalin 8.74
    glycerin 92.25
    diglyme 393.52
    acrylic acid 342.52
    isopropyl myristate 64.35
    n-butyric acid 315.68
    acetyl acetate 291.69
    di(2-ethylhexyl) phthalate 99.37
    ethyl propionate 178.3
    nitromethane 854.47
    1,2-diethoxyethane 176.13
    benzonitrile 202.13
    trioctyl phosphate 61.43
    1-bromopropane 193.37
    gamma-valerolactone 975.18
    n-decanol 37.99
    triethyl phosphate 82.33
    4-methyl-2-pentanol 57.62
    propionitrile 150.47
    vinylene carbonate 477.58
    1,1,2-trichlorotrifluoroethane 600.4
    DMS 265.35
    cumene 51.22
    2-octanol 45.91
    2-hexanone 184.49
    octyl acetate 92.42
    limonene 51.39
    1,2-dimethoxyethane 299.26
    ethyl orthosilicate 73.09
    tributyl phosphate 75.73
    diacetone alcohol 216.53
    N,N-dimethylaniline 125.81
    acrylonitrile 237.61
    aniline 230.9
    1,3-propanediol 113.59
    bromobenzene 308.23
    dibromomethane 464.47
    1,1,2,2-tetrachloroethane 794.63
    2-methyl-cyclohexyl acetate 124.87
    tetrabutyl urea 102.09
    diisobutyl methanol 30.51
    2-phenylethanol 159.23
    styrene 104.69
    dioctyl adipate 120.31
    dimethyl sulfate 505.18
    ethyl butyrate 114.86
    methyl lactate 214.53
    butyl lactate 136.24
    diethyl carbonate 91.51
    propanediol butyl ether 144.82
    triethyl orthoformate 92.09
    p-tert-butyltoluene 35.11
    methyl 4-tert-butylbenzoate 194.63
    morpholine 454.2
    tert-butylamine 44.35
    n-dodecanol 27.5
    dimethoxymethane 433.38
    ethylene carbonate 367.28
    cyrene 261.49
    2-ethoxyethyl acetate 265.47
    2-ethylhexyl acetate 118.1
    1,2,4-trichlorobenzene 382.07
    4-methylpyridine 502.17
    dibutyl ether 55.85
    2,6-dimethyl-4-heptanol 30.51
    DEF 371.35
    dimethyl isosorbide 306.94
    tetrachloroethylene 482.29
    eugenol 181.81
    triacetin 268.05
    span 80 155.77
    1,4-butanediol 67.15
    1,1-dichloroethane 430.81
    2-methyl-1-pentanol 126.91
    methyl formate 271.8
    2-methyl-1-butanol 136.06
    n-decane 5.17
    butyronitrile 116.77
    3,7-dimethyl-1-octanol 57.57
    1-chlorooctane 31.78
    1-chlorotetradecane 14.29
    n-nonane 4.14
    undecane 3.92
    tert-butylcyclohexane 7.22
    cyclooctane 3.25
    cyclopentanol 202.07
    tetrahydropyran 269.69
    tert-amyl methyl ether 118.06
    2,5,8-trioxanonane 273.18
    1-hexene 35.25
    2-isopropoxyethanol 182.09
    2,2,2-trifluoroethanol 248.32
    methyl butyrate 208.95

    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