7-tert-Butyl-1,5-benzodioxepin-3-one

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  • Identifiers

    CAS number
    195251-91-3

    Molecular formula
    C13H16O3

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 49.37%
    Fruity 45.02%
    Musk 39.97%
    Dry 35.89%
    Spicy 29.91%
    Animal 29.23%
    Amber 28.38%
    Powdery 27.98%
    Green 27.82%
    Phenolic 27.49%

     

    Flavor
    Woody 53.66%
    Herbal 46.09%
    Spice 41.31%
    Phenolic 36.57%
    Camphor 33.03%
    Spicy 30.96%
    Musty 29.0%
    Tobacco 28.0%
    Sweet 26.13%
    Medicinal 25.84%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.64 (neutral)

    Molecular weight
    220.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    323°C

    Flash point

    • 159.58 ˚C est.

  • Synonyms

    • 195251-91-3
    • 2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)-
    • 7-tert-butyl-1,5-benzodioxepin-3-one
    • JI094VG3JB
    • 7-TERT-BUTYL-1,5-BENZODIOXEPIN-3(4H)-ONE
    • DTXSID6051356
    • 7-(1,1-DIMETHYLETHYL)-2H-1,5-BENZODIOXEPIN-3(4H)-ONE
    • 7-(TERT-BUTYL)-2H-BENZO(B)(1,4)DIOXEPIN-3(4H)-ONE
    • 7-(tert-butyl)-2H-benzo[b][1,4]dioxepin-3(4H)-one
    • RefChem:547055
    • DTXCID7029958
    • 606-333-3
    • UNII-JI094VG3JB
    • 7-tert-Butyl-2H-1,5-benzodioxepin-3(4H)-one
    • SCHEMBL2348342
    • VFQHMVHBTUURKJ-UHFFFAOYSA-N
    • AKOS026720576
    • NS00020487
    • F2197-0321
    • 195251-91-3

  • Applications

    7-tert-Butyl-1,5-benzodioxepin-3-one, CAS 195251-91-3, is primarily used as a fragrance ingredient and fixative in perfumery to help create and extend aroma; it is also evaluated as an intermediate or building block in industrial fragrance synthesis; it may be used in cosmetics and personal care products as a fragrance component, and in household products such as air fresheners and cleaners to impart scent; in industrial manufacturing it can serve as a specialty chemical intermediate for aroma-related compounds; it may be employed in coatings or inks as a fragrance additive where permitted by regulation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 227.05
    methanol 309.66
    isopropanol 104.43
    water 2.83
    ethyl acetate 313.93
    n-propanol 139.57
    acetone 299.43
    n-butanol 113.48
    acetonitrile 265.47
    DMF 568.44
    toluene 106.75
    isobutanol 91.77
    1,4-dioxane 432.25
    methyl acetate 312.2
    THF 529.91
    2-butanone 227.75
    n-pentanol 79.56
    sec-butanol 74.57
    n-hexane 4.22
    ethylene glycol 116.65
    NMP 336.57
    cyclohexane 13.59
    DMSO 366.24
    n-butyl acetate 156.28
    n-octanol 50.64
    chloroform 682.86
    n-propyl acetate 155.09
    acetic acid 415.64
    dichloromethane 602.47
    cyclohexanone 273.08
    propylene glycol 90.75
    isopropyl acetate 161.32
    DMAc 404.76
    2-ethoxyethanol 262.23
    isopentanol 103.29
    n-heptane 7.37
    ethyl formate 257.51
    1,2-dichloroethane 370.71
    n-hexanol 96.84
    2-methoxyethanol 477.58
    isobutyl acetate 107.23
    tetrachloromethane 64.84
    n-pentyl acetate 87.26
    transcutol 607.67
    n-heptanol 55.32
    ethylbenzene 61.0
    MIBK 122.91
    2-propoxyethanol 262.04
    tert-butanol 162.76
    MTBE 131.15
    2-butoxyethanol 145.09
    propionic acid 181.05
    o-xylene 67.7
    formic acid 264.64
    diethyl ether 133.71
    m-xylene 75.14
    p-xylene 83.07
    chlorobenzene 188.36
    dimethyl carbonate 175.6
    n-octane 4.43
    formamide 416.0
    cyclopentanone 383.89
    2-pentanone 178.24
    anisole 183.37
    cyclopentyl methyl ether 175.56
    gamma-butyrolactone 482.42
    1-methoxy-2-propanol 284.93
    pyridine 331.83
    3-pentanone 143.35
    furfural 476.64
    n-dodecane 5.17
    diethylene glycol 290.21
    diisopropyl ether 41.86
    tert-amyl alcohol 106.05
    acetylacetone 283.42
    n-hexadecane 5.98
    acetophenone 168.75
    methyl propionate 234.14
    isopentyl acetate 148.32
    trichloroethylene 737.16
    n-nonanol 49.58
    cyclohexanol 103.47
    benzyl alcohol 148.94
    2-ethylhexanol 64.74
    isooctanol 49.38
    dipropyl ether 71.29
    1,2-dichlorobenzene 175.97
    ethyl lactate 104.9
    propylene carbonate 300.1
    n-methylformamide 317.86
    2-pentanol 61.13
    n-pentane 4.83
    1-propoxy-2-propanol 143.63
    1-methoxy-2-propyl acetate 199.97
    2-(2-methoxypropoxy) propanol 143.39
    mesitylene 44.71
    ε-caprolactone 265.39
    p-cymene 44.58
    epichlorohydrin 576.62
    1,1,1-trichloroethane 289.56
    2-aminoethanol 150.0
    morpholine-4-carbaldehyde 460.9
    sulfolane 386.3
    2,2,4-trimethylpentane 6.37
    2-methyltetrahydrofuran 282.28
    n-hexyl acetate 117.16
    isooctane 5.52
    2-(2-butoxyethoxy)ethanol 190.33
    sec-butyl acetate 107.37
    tert-butyl acetate 166.56
    decalin 10.88
    glycerin 171.06
    diglyme 400.69
    acrylic acid 202.48
    isopropyl myristate 52.61
    n-butyric acid 247.16
    acetyl acetate 254.98
    di(2-ethylhexyl) phthalate 61.12
    ethyl propionate 141.27
    nitromethane 636.57
    1,2-diethoxyethane 167.89
    benzonitrile 184.3
    trioctyl phosphate 43.88
    1-bromopropane 131.38
    gamma-valerolactone 507.64
    n-decanol 38.18
    triethyl phosphate 73.62
    4-methyl-2-pentanol 51.45
    propionitrile 164.43
    vinylene carbonate 321.87
    1,1,2-trichlorotrifluoroethane 389.72
    DMS 162.61
    cumene 44.25
    2-octanol 34.37
    2-hexanone 117.2
    octyl acetate 67.46
    limonene 56.83
    1,2-dimethoxyethane 388.06
    ethyl orthosilicate 70.44
    tributyl phosphate 55.01
    diacetone alcohol 190.47
    N,N-dimethylaniline 104.81
    acrylonitrile 243.76
    aniline 148.24
    1,3-propanediol 220.4
    bromobenzene 185.11
    dibromomethane 339.52
    1,1,2,2-tetrachloroethane 534.99
    2-methyl-cyclohexyl acetate 103.46
    tetrabutyl urea 68.26
    diisobutyl methanol 44.63
    2-phenylethanol 139.91
    styrene 82.28
    dioctyl adipate 85.82
    dimethyl sulfate 220.22
    ethyl butyrate 122.15
    methyl lactate 159.24
    butyl lactate 84.16
    diethyl carbonate 101.72
    propanediol butyl ether 122.56
    triethyl orthoformate 91.36
    p-tert-butyltoluene 45.12
    methyl 4-tert-butylbenzoate 133.87
    morpholine 438.84
    tert-butylamine 81.26
    n-dodecanol 30.71
    dimethoxymethane 344.35
    ethylene carbonate 257.99
    cyrene 166.8
    2-ethoxyethyl acetate 154.11
    2-ethylhexyl acetate 115.3
    1,2,4-trichlorobenzene 212.72
    4-methylpyridine 268.62
    dibutyl ether 57.88
    2,6-dimethyl-4-heptanol 44.63
    DEF 217.54
    dimethyl isosorbide 248.52
    tetrachloroethylene 317.56
    eugenol 141.51
    triacetin 154.99
    span 80 104.38
    1,4-butanediol 87.21
    1,1-dichloroethane 299.97
    2-methyl-1-pentanol 79.73
    methyl formate 312.46
    2-methyl-1-butanol 83.32
    n-decane 7.59
    butyronitrile 146.48
    3,7-dimethyl-1-octanol 54.47
    1-chlorooctane 36.87
    1-chlorotetradecane 17.9
    n-nonane 6.3
    undecane 6.07
    tert-butylcyclohexane 10.02
    cyclooctane 5.12
    cyclopentanol 124.32
    tetrahydropyran 262.41
    tert-amyl methyl ether 93.08
    2,5,8-trioxanonane 272.09
    1-hexene 24.84
    2-isopropoxyethanol 170.06
    2,2,2-trifluoroethanol 199.97
    methyl butyrate 182.64

    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