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

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  • Identifiers

    CAS number
    362467-67-2

    Molecular formula
    C14H18O3

    SMILES
    CC(C)CCC1=CC2=C(C=C1)OCC(=O)CO2

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 55.87%
    Spicy 37.03%
    Woody 34.24%
    Fresh 33.92%
    Herbal 32.03%
    Green 27.12%
    Floral 27.05%
    Animal 26.82%
    Fatty 25.11%
    Dry 24.6%

     

    Flavor
    Woody 54.73%
    Spice 53.23%
    Herbal 49.11%
    Spicy 43.12%
    Warm 34.14%
    Sweet 30.5%
    Coconut 27.09%
    Phenolic 27.04%
    Celery 26.15%
    Musty 24.99%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    8.56 (weak base)

    Molecular weight
    234.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    348°C

    Flash point

    • 160.25 ˚C est.

  • Synonyms

    • 2H-1,5-Benzodioxepin-3(4H)-one, 7-(3-methylbutyl)-
    • 362467-67-2
    • 7-(3-Methylbutyl)-2H-1,5-benzodioxepin-3(4H)-one
    • DTXSID60889171
    • U65Z9ULK5H
    • SCHEMBL180328
    • DTXCID001028439
    • NS00019978
    • 7-(3-methylbutyl)benzo[b][1,4]dioxepin-3-one
    • 7-(3-Methylbutyl)-2H-1,5-benzodioxepin-3(4H)-on
    • 447-630-6
    • 801-718-4

  • Applications

    2H-1,5-Benzodioxepin-3(4H)-one, 7-(3-methylbutyl)- (CAS 362467-67-2) is a specialty lactone that is typically used as an intermediate in organic synthesis. It may be evaluated as a building block for fragrance and odorant compounds in perfumery, and can serve as a scaffold for the development of novel aroma materials. The compound can also function as a precursor in the preparation of specialty polymers and coatings, where the rigid benzodioxepinone moiety contributes to material properties. In addition, it may find use as a reactive intermediate in cosmetics/personal care formulations and as a synthetic intermediate in pharmaceutical or agrochemical research. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 767.08
    methanol 872.95
    isopropanol 379.61
    water 0.62
    ethyl acetate 1429.68
    n-propanol 486.01
    acetone 1605.73
    n-butanol 369.47
    acetonitrile 1276.37
    DMF 1494.25
    toluene 292.35
    isobutanol 313.06
    1,4-dioxane 1051.69
    methyl acetate 1190.41
    THF 1298.17
    2-butanone 1073.53
    n-pentanol 266.77
    sec-butanol 328.93
    n-hexane 10.82
    ethylene glycol 255.99
    NMP 739.68
    cyclohexane 33.54
    DMSO 2205.95
    n-butyl acetate 504.8
    n-octanol 96.18
    chloroform 2573.11
    n-propyl acetate 574.43
    acetic acid 1162.91
    dichloromethane 2916.23
    cyclohexanone 964.21
    propylene glycol 286.85
    isopropyl acetate 533.86
    DMAc 960.84
    2-ethoxyethanol 797.59
    isopentanol 335.54
    n-heptane 9.19
    ethyl formate 793.31
    1,2-dichloroethane 1965.42
    n-hexanol 220.62
    2-methoxyethanol 1246.82
    isobutyl acetate 303.1
    tetrachloromethane 209.97
    n-pentyl acetate 234.45
    transcutol 2071.5
    n-heptanol 99.1
    ethylbenzene 140.16
    MIBK 387.46
    2-propoxyethanol 561.34
    tert-butanol 476.25
    MTBE 442.04
    2-butoxyethanol 288.79
    propionic acid 633.31
    o-xylene 158.38
    formic acid 495.2
    diethyl ether 540.59
    m-xylene 160.66
    p-xylene 177.87
    chlorobenzene 571.54
    dimethyl carbonate 411.0
    n-octane 6.3
    formamide 1067.52
    cyclopentanone 1290.7
    2-pentanone 795.56
    anisole 444.05
    cyclopentyl methyl ether 438.99
    gamma-butyrolactone 1450.39
    1-methoxy-2-propanol 729.66
    pyridine 1077.0
    3-pentanone 524.34
    furfural 1374.94
    n-dodecane 6.91
    diethylene glycol 629.98
    diisopropyl ether 117.29
    tert-amyl alcohol 365.17
    acetylacetone 1060.47
    n-hexadecane 8.15
    acetophenone 448.08
    methyl propionate 879.88
    isopentyl acetate 403.96
    trichloroethylene 3355.03
    n-nonanol 86.77
    cyclohexanol 316.63
    benzyl alcohol 413.24
    2-ethylhexanol 131.86
    isooctanol 93.9
    dipropyl ether 133.83
    1,2-dichlorobenzene 498.02
    ethyl lactate 255.76
    propylene carbonate 742.93
    n-methylformamide 1046.68
    2-pentanol 227.12
    n-pentane 11.4
    1-propoxy-2-propanol 323.17
    1-methoxy-2-propyl acetate 496.7
    2-(2-methoxypropoxy) propanol 296.72
    mesitylene 94.09
    ε-caprolactone 792.05
    p-cymene 83.47
    epichlorohydrin 2057.95
    1,1,1-trichloroethane 1141.97
    2-aminoethanol 378.99
    morpholine-4-carbaldehyde 959.95
    sulfolane 1337.09
    2,2,4-trimethylpentane 13.79
    2-methyltetrahydrofuran 768.72
    n-hexyl acetate 298.28
    isooctane 11.58
    2-(2-butoxyethoxy)ethanol 457.16
    sec-butyl acetate 327.75
    tert-butyl acetate 487.69
    decalin 21.9
    glycerin 406.56
    diglyme 1034.49
    acrylic acid 640.93
    isopropyl myristate 102.87
    n-butyric acid 781.25
    acetyl acetate 768.15
    di(2-ethylhexyl) phthalate 122.5
    ethyl propionate 446.86
    nitromethane 2384.38
    1,2-diethoxyethane 514.97
    benzonitrile 514.64
    trioctyl phosphate 82.6
    1-bromopropane 593.9
    gamma-valerolactone 1402.3
    n-decanol 66.1
    triethyl phosphate 142.59
    4-methyl-2-pentanol 146.31
    propionitrile 614.85
    vinylene carbonate 761.21
    1,1,2-trichlorotrifluoroethane 1262.53
    DMS 418.21
    cumene 88.35
    2-octanol 68.89
    2-hexanone 433.21
    octyl acetate 135.57
    limonene 108.92
    1,2-dimethoxyethane 1018.21
    ethyl orthosilicate 131.46
    tributyl phosphate 117.74
    diacetone alcohol 532.4
    N,N-dimethylaniline 206.28
    acrylonitrile 965.43
    aniline 446.96
    1,3-propanediol 543.18
    bromobenzene 597.1
    dibromomethane 1578.52
    1,1,2,2-tetrachloroethane 2356.44
    2-methyl-cyclohexyl acetate 217.04
    tetrabutyl urea 137.17
    diisobutyl methanol 84.26
    2-phenylethanol 309.18
    styrene 216.94
    dioctyl adipate 185.4
    dimethyl sulfate 584.41
    ethyl butyrate 289.39
    methyl lactate 389.86
    butyl lactate 210.72
    diethyl carbonate 226.75
    propanediol butyl ether 317.28
    triethyl orthoformate 186.66
    p-tert-butyltoluene 76.88
    methyl 4-tert-butylbenzoate 249.07
    morpholine 1183.78
    tert-butylamine 218.77
    n-dodecanol 52.54
    dimethoxymethane 809.2
    ethylene carbonate 632.48
    cyrene 306.91
    2-ethoxyethyl acetate 466.39
    2-ethylhexyl acetate 287.8
    1,2,4-trichlorobenzene 601.73
    4-methylpyridine 848.32
    dibutyl ether 139.6
    2,6-dimethyl-4-heptanol 84.26
    DEF 673.28
    dimethyl isosorbide 474.96
    tetrachloroethylene 1290.69
    eugenol 272.13
    triacetin 364.89
    span 80 214.68
    1,4-butanediol 257.79
    1,1-dichloroethane 1503.61
    2-methyl-1-pentanol 258.5
    methyl formate 903.68
    2-methyl-1-butanol 296.78
    n-decane 10.39
    butyronitrile 530.14
    3,7-dimethyl-1-octanol 119.01
    1-chlorooctane 74.99
    1-chlorotetradecane 30.33
    n-nonane 9.12
    undecane 8.27
    tert-butylcyclohexane 18.27
    cyclooctane 10.84
    cyclopentanol 350.21
    tetrahydropyran 788.81
    tert-amyl methyl ether 266.09
    2,5,8-trioxanonane 588.47
    1-hexene 79.85
    2-isopropoxyethanol 465.83
    2,2,2-trifluoroethanol 408.26
    methyl butyrate 607.42

    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