Methyl benzodioxepinone

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  • Identifiers

    CAS number
    28940-11-6

    Molecular formula
    C10H10O3

    SMILES
    CC1=CC2=C(C=C1)OCC(=O)CO2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Green 66.64%
    Fresh 46.99%
    Floral 45.73%
    Ozone 36.56%
    Sweet 35.59%
    Hay 31.69%
    Coumarinic 31.56%
    Phenolic 31.09%
    Fruity 30.63%
    Clean 30.6%

    Scent© AI

  • Properties

    XLogP3-AA
    1.9

    Molecular weight
    178.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    298°C

    Flash point est.
    138.83 ˚C

  • Synonyms

    • 28940-11-6
    • Watermelon ketone
    • methyl benzodioxepinone
    • calone
    • 7-Methyl-2H-benzo[b][1,4]dioxepin-3(4H)-one
    • 2H-1,5-Benzodioxepin-3(4H)-one, 7-methyl-
    • 7-Methyl-1,5-benzodioxepan-3-one
    • 7-Methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one
    • Calone 1951
    • 7-methyl-1,5-benzodioxepin-3-one
    • 7-Methyl-2H-1,5-benzodioxepin-3(4H)-one
    • EINECS 249-320-4
    • DTXSID0047165
    • UNII-0NQ136C313
    • 7-Methyl-2H-benzo-1,5-dioxepin-3(4H)-one
    • MFCD07371373
    • 0NQ136C313
    • DTXCID8027165
    • Watermelon ketone (Standard)
    • SCHEMBL235690
    • SCHEMBL7548849
    • CHEMBL3187905
    • HY-W016622R
    • Tox21_302683
    • METHYL BENZODIOXEPINONE [INCI]
    • AKOS006281873
    • CS-W017338
    • HY-W016622
    • NCGC00256771-01
    • AC-24401
    • AS-33333
    • SY037154
    • CAS-28940-11-6
    • M2045
    • NS00012850
    • 7-methyl-2h -benzo-1,5-dioxepin-3(4h)-one
    • Q2934355
    • 7-Methyl-2H-1,5-benzodioxepin-3(4H)-one, analytical standard
    • 249-320-4

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 129.53
    methanol 224.35
    isopropanol 71.0
    water 4.99
    ethyl acetate 188.58
    n-propanol 73.43
    acetone 447.41
    n-butanol 59.25
    acetonitrile 352.22
    DMF 535.63
    toluene 63.61
    isobutanol 54.27
    1,4-dioxane 307.58
    methyl acetate 302.71
    THF 325.12
    2-butanone 249.43
    n-pentanol 56.97
    sec-butanol 62.76
    n-hexane 3.84
    ethylene glycol 105.98
    NMP 362.83
    cyclohexane 11.88
    DMSO 977.33
    n-butyl acetate 120.5
    n-octanol 44.35
    chloroform 476.94
    n-propyl acetate 157.19
    acetic acid 286.07
    dichloromethane 681.19
    cyclohexanone 256.43
    propylene glycol 56.94
    isopropyl acetate 83.78
    DMAc 388.29
    2-ethoxyethanol 227.19
    isopentanol 57.75
    n-heptane 8.06
    ethyl formate 237.94
    1,2-dichloroethane 389.4
    n-hexanol 58.34
    2-methoxyethanol 289.45
    isobutyl acetate 73.04
    tetrachloromethane 52.91
    n-pentyl acetate 67.67
    transcutol 529.92
    n-heptanol 36.39
    ethylbenzene 46.73
    MIBK 80.02
    2-propoxyethanol 142.46
    tert-butanol 102.01
    MTBE 75.84
    2-butoxyethanol 98.19
    propionic acid 143.55
    o-xylene 56.89
    formic acid 221.73
    diethyl ether 88.56
    m-xylene 45.6
    p-xylene 66.16
    chlorobenzene 132.05
    dimethyl carbonate 120.14
    n-octane 4.32
    formamide 416.63
    cyclopentanone 345.61
    2-pentanone 144.86
    anisole 144.28
    cyclopentyl methyl ether 98.04
    gamma-butyrolactone 425.16
    1-methoxy-2-propanol 151.82
    pyridine 292.17
    3-pentanone 122.51
    furfural 460.29
    n-dodecane 4.6
    diethylene glycol 184.26
    diisopropyl ether 25.63
    tert-amyl alcohol 81.15
    acetylacetone 228.56
    n-hexadecane 5.21
    acetophenone 160.67
    methyl propionate 159.86
    isopentyl acetate 93.13
    trichloroethylene 624.8
    n-nonanol 38.81
    cyclohexanol 63.8
    benzyl alcohol 122.04
    2-ethylhexanol 48.16
    isooctanol 33.75
    dipropyl ether 58.05
    1,2-dichlorobenzene 131.79
    ethyl lactate 90.42
    propylene carbonate 229.91
    n-methylformamide 341.45
    2-pentanol 38.23
    n-pentane 4.07
    1-propoxy-2-propanol 94.6
    1-methoxy-2-propyl acetate 115.77
    2-(2-methoxypropoxy) propanol 115.53
    mesitylene 30.64
    ε-caprolactone 215.63
    p-cymene 36.56
    epichlorohydrin 456.27
    1,1,1-trichloroethane 188.83
    2-aminoethanol 96.81
    morpholine-4-carbaldehyde 380.36
    sulfolane 466.66
    2,2,4-trimethylpentane 5.0
    2-methyltetrahydrofuran 181.37
    n-hexyl acetate 95.21
    isooctane 3.61
    2-(2-butoxyethoxy)ethanol 142.68
    sec-butyl acetate 73.89
    tert-butyl acetate 86.63
    decalin 8.86
    glycerin 125.73
    diglyme 330.44
    acrylic acid 167.86
    isopropyl myristate 39.68
    n-butyric acid 133.64
    acetyl acetate 147.1
    di(2-ethylhexyl) phthalate 48.42
    ethyl propionate 115.37
    nitromethane 721.15
    1,2-diethoxyethane 137.15
    benzonitrile 166.84
    trioctyl phosphate 34.74
    1-bromopropane 106.64
    gamma-valerolactone 374.4
    n-decanol 30.77
    triethyl phosphate 63.33
    4-methyl-2-pentanol 28.98
    propionitrile 148.04
    vinylene carbonate 238.34
    1,1,2-trichlorotrifluoroethane 294.02
    DMS 132.51
    cumene 34.45
    2-octanol 26.02
    2-hexanone 124.33
    octyl acetate 52.77
    limonene 47.23
    1,2-dimethoxyethane 371.6
    ethyl orthosilicate 54.28
    tributyl phosphate 45.95
    diacetone alcohol 113.28
    N,N-dimethylaniline 94.31
    acrylonitrile 259.92
    aniline 100.31
    1,3-propanediol 121.63
    bromobenzene 130.8
    dibromomethane 357.48
    1,1,2,2-tetrachloroethane 394.14
    2-methyl-cyclohexyl acetate 79.89
    tetrabutyl urea 62.76
    diisobutyl methanol 31.6
    2-phenylethanol 95.27
    styrene 66.13
    dioctyl adipate 72.13
    dimethyl sulfate 204.78
    ethyl butyrate 104.97
    methyl lactate 104.09
    butyl lactate 68.78
    diethyl carbonate 90.6
    propanediol butyl ether 106.13
    triethyl orthoformate 73.49
    p-tert-butyltoluene 32.2
    methyl 4-tert-butylbenzoate 101.79
    morpholine 266.2
    tert-butylamine 50.78
    n-dodecanol 25.28
    dimethoxymethane 235.95
    ethylene carbonate 192.12
    cyrene 134.95
    2-ethoxyethyl acetate 119.94
    2-ethylhexyl acetate 74.28
    1,2,4-trichlorobenzene 157.86
    4-methylpyridine 219.3
    dibutyl ether 53.31
    2,6-dimethyl-4-heptanol 31.6
    DEF 181.76
    dimethyl isosorbide 176.75
    tetrachloroethylene 264.05
    eugenol 104.1
    triacetin 132.08
    span 80 78.28
    1,4-butanediol 74.53
    1,1-dichloroethane 240.06
    2-methyl-1-pentanol 56.82
    methyl formate 358.89
    2-methyl-1-butanol 53.11
    n-decane 6.77
    butyronitrile 123.75
    3,7-dimethyl-1-octanol 44.2
    1-chlorooctane 31.47
    1-chlorotetradecane 14.52
    n-nonane 6.08
    undecane 5.46
    tert-butylcyclohexane 7.66
    cyclooctane 4.72
    cyclopentanol 85.51
    tetrahydropyran 159.37
    tert-amyl methyl ether 63.21
    2,5,8-trioxanonane 217.68
    1-hexene 19.62
    2-isopropoxyethanol 135.64
    2,2,2-trifluoroethanol 158.8
    methyl butyrate 178.84

    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