2H-1,5-Benzodioxepin-3(4H)-one, 7-(1-methylethyl)-

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  • Identifiers

    CAS number
    950919-28-5

    Molecular formula
    C12H14O3

    SMILES
    CC(C)C1=CC2=C(C=C1)OCC(=O)CO2

  • Odor profile

    Fragrance
    Fruity 65.59%
    Herbal 39.49%
    Spicy 36.24%
    Woody 33.43%
    Fresh 32.98%
    Green 29.7%
    Mint 27.76%
    Phenolic 25.53%
    Dry 23.12%
    Animal 22.23%

     

    Flavor
    Woody 57.41%
    Spice 51.88%
    Herbal 49.77%
    Spicy 38.25%
    Sweet 32.37%
    Warm 30.8%
    Tonka 26.6%
    Smoky 26.25%
    Phenolic 26.22%
    Minty 24.86%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.9 (neutral)

    Molecular weight
    206.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    315°C

    Flash point

    • 154.6 ˚C est.

  • Synonyms

    • 2H-1,5-Benzodioxepin-3(4H)-one, 7-(1-methylethyl)-
    • 950919-28-5
    • DTXSID60889252
    • SCHEMBL6570425
    • RFSYHLFFESXTQI-UHFFFAOYSA-N
    • DTXCID201028516
    • Cascalone

  • Applications

    2H-1,5-Benzodioxepin-3(4H)-one, 7-(1-methylethyl)- (CAS 950919-28-5) is a heterocyclic lactone that is commonly used as a synthetic intermediate in the preparation of pharmaceuticals and agrochemicals, serves as a building block for the synthesis of various heterocyclic architectures, and functions as a precursor for specialty polymers and resins; in industrial manufacturing it may find applications in coatings and related materials as a scaffold or functional precursor, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 154.51
    methanol 224.82
    isopropanol 76.43
    water 1.18
    ethyl acetate 336.71
    n-propanol 99.71
    acetone 368.14
    n-butanol 87.7
    acetonitrile 267.72
    DMF 492.83
    toluene 105.02
    isobutanol 69.58
    1,4-dioxane 484.29
    methyl acetate 325.38
    THF 460.1
    2-butanone 239.36
    n-pentanol 69.8
    sec-butanol 58.5
    n-hexane 2.68
    ethylene glycol 88.81
    NMP 311.81
    cyclohexane 11.87
    DMSO 474.41
    n-butyl acetate 143.07
    n-octanol 34.36
    chloroform 751.91
    n-propyl acetate 150.28
    acetic acid 373.47
    dichloromethane 847.73
    cyclohexanone 305.02
    propylene glycol 54.42
    isopropyl acetate 139.25
    DMAc 359.34
    2-ethoxyethanol 239.04
    isopentanol 87.11
    n-heptane 4.44
    ethyl formate 255.83
    1,2-dichloroethane 530.55
    n-hexanol 71.3
    2-methoxyethanol 384.36
    isobutyl acetate 93.3
    tetrachloromethane 66.33
    n-pentyl acetate 74.7
    transcutol 577.42
    n-heptanol 38.81
    ethylbenzene 50.8
    MIBK 105.04
    2-propoxyethanol 185.71
    tert-butanol 141.61
    MTBE 115.1
    2-butoxyethanol 106.66
    propionic acid 154.96
    o-xylene 64.23
    formic acid 187.83
    diethyl ether 136.57
    m-xylene 60.34
    p-xylene 66.96
    chlorobenzene 196.07
    dimethyl carbonate 141.98
    n-octane 3.05
    formamide 366.56
    cyclopentanone 400.5
    2-pentanone 174.98
    anisole 155.38
    cyclopentyl methyl ether 138.02
    gamma-butyrolactone 495.16
    1-methoxy-2-propanol 200.89
    pyridine 400.91
    3-pentanone 138.79
    furfural 511.15
    n-dodecane 3.93
    diethylene glycol 224.53
    diisopropyl ether 33.62
    tert-amyl alcohol 91.26
    acetylacetone 283.34
    n-hexadecane 4.51
    acetophenone 158.44
    methyl propionate 210.14
    isopentyl acetate 129.66
    trichloroethylene 957.97
    n-nonanol 34.37
    cyclohexanol 89.45
    benzyl alcohol 141.49
    2-ethylhexanol 50.52
    isooctanol 36.97
    dipropyl ether 51.76
    1,2-dichlorobenzene 172.87
    ethyl lactate 83.32
    propylene carbonate 267.77
    n-methylformamide 276.04
    2-pentanol 49.14
    n-pentane 3.07
    1-propoxy-2-propanol 104.21
    1-methoxy-2-propyl acetate 152.72
    2-(2-methoxypropoxy) propanol 115.95
    mesitylene 37.51
    ε-caprolactone 267.66
    p-cymene 35.75
    epichlorohydrin 628.28
    1,1,1-trichloroethane 320.59
    2-aminoethanol 100.4
    morpholine-4-carbaldehyde 398.0
    sulfolane 423.44
    2,2,4-trimethylpentane 4.8
    2-methyltetrahydrofuran 231.55
    n-hexyl acetate 93.98
    isooctane 3.99
    2-(2-butoxyethoxy)ethanol 155.54
    sec-butyl acetate 94.96
    tert-butyl acetate 134.69
    decalin 9.0
    glycerin 115.5
    diglyme 373.4
    acrylic acid 181.35
    isopropyl myristate 41.73
    n-butyric acid 214.25
    acetyl acetate 239.15
    di(2-ethylhexyl) phthalate 53.3
    ethyl propionate 126.8
    nitromethane 704.52
    1,2-diethoxyethane 166.42
    benzonitrile 180.67
    trioctyl phosphate 35.0
    1-bromopropane 139.21
    gamma-valerolactone 488.5
    n-decanol 27.94
    triethyl phosphate 64.91
    4-methyl-2-pentanol 39.52
    propionitrile 149.4
    vinylene carbonate 286.83
    1,1,2-trichlorotrifluoroethane 378.39
    DMS 140.09
    cumene 35.57
    2-octanol 25.44
    2-hexanone 111.87
    octyl acetate 52.9
    limonene 46.49
    1,2-dimethoxyethane 379.41
    ethyl orthosilicate 60.33
    tributyl phosphate 46.23
    diacetone alcohol 154.38
    N,N-dimethylaniline 82.39
    acrylonitrile 238.87
    aniline 141.58
    1,3-propanediol 156.26
    bromobenzene 196.49
    dibromomethane 425.34
    1,1,2,2-tetrachloroethane 620.71
    2-methyl-cyclohexyl acetate 87.12
    tetrabutyl urea 56.54
    diisobutyl methanol 35.2
    2-phenylethanol 120.96
    styrene 75.75
    dioctyl adipate 73.78
    dimethyl sulfate 190.16
    ethyl butyrate 105.19
    methyl lactate 115.7
    butyl lactate 65.26
    diethyl carbonate 92.17
    propanediol butyl ether 88.65
    triethyl orthoformate 78.44
    p-tert-butyltoluene 34.52
    methyl 4-tert-butylbenzoate 106.12
    morpholine 423.8
    tert-butylamine 64.32
    n-dodecanol 23.71
    dimethoxymethane 291.72
    ethylene carbonate 233.17
    cyrene 137.79
    2-ethoxyethyl acetate 144.17
    2-ethylhexyl acetate 99.22
    1,2,4-trichlorobenzene 206.17
    4-methylpyridine 280.35
    dibutyl ether 48.06
    2,6-dimethyl-4-heptanol 35.2
    DEF 203.39
    dimethyl isosorbide 198.82
    tetrachloroethylene 383.15
    eugenol 112.38
    triacetin 124.75
    span 80 81.69
    1,4-butanediol 69.55
    1,1-dichloroethane 347.66
    2-methyl-1-pentanol 75.09
    methyl formate 298.87
    2-methyl-1-butanol 69.86
    n-decane 5.35
    butyronitrile 133.49
    3,7-dimethyl-1-octanol 41.88
    1-chlorooctane 27.99
    1-chlorotetradecane 13.94
    n-nonane 4.4
    undecane 4.48
    tert-butylcyclohexane 7.55
    cyclooctane 4.01
    cyclopentanol 99.93
    tetrahydropyran 262.46
    tert-amyl methyl ether 75.63
    2,5,8-trioxanonane 242.9
    1-hexene 17.74
    2-isopropoxyethanol 152.26
    2,2,2-trifluoroethanol 166.64
    methyl butyrate 170.62

    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