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

Overview IFRA Request a quote

  • Identifiers

    CAS number
    207228-93-1

    Molecular formula
    C12H14O3

    SMILES
    CCCC1=CC2=C(C=C1)OCC(=O)CO2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 45.32%
    Floral 43.83%
    Green 42.03%
    Fresh 39.57%
    Sweet 37.07%
    Herbal 34.5%
    Spicy 34.09%
    Fatty 33.5%
    Lactonic 30.96%
    Coconut 28.28%

     

    Flavor
    Sweet 65.66%
    Coconut 46.65%
    Woody 45.56%
    Spice 41.74%
    Tonka 40.5%
    Creamy 37.16%
    Caramel 35.92%
    Spicy 34.76%
    Herbal 33.19%
    Phenolic 31.14%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.18 (weak base)

    Molecular weight
    206.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    324°C

    Flash point

    • 151.72 ˚C est.

  • Synonyms

    • 2H-1,5-Benzodioxepin-3(4H)-one, 7-propyl-
    • 207228-93-1
    • DTXSID1051357
    • 7-Propyl-2H-1,5-benzodioxepin-3(4H)-one
    • ZGG2W7GFC7
    • SCHEMBL1292060
    • DTXCID2029959
    • 7-propyl-2H,4H-1,5-benzodioxepin-3-one
    • 638-794-1

  • Applications

    2H-1,5-Benzodioxepin-3(4H)-one, 7-propyl- is commonly used as an intermediate and building block in fragrance chemistry for the synthesis of aroma compounds and related structures; it may be evaluated for cosmetics and personal care applications as a precursor for lactone and benzodioxepin derivatives; in pharmaceutical research it can serve as an intermediate for the synthesis of heterocyclic or lactone-containing frameworks; in coatings, paints, and inks, it may act as a precursor or functional additive to support polymer linkages and optimize coating properties; and it may be considered for specialized applications in materials and polymer science.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 255.55
    methanol 439.2
    isopropanol 121.73
    water 0.98
    ethyl acetate 583.09
    n-propanol 162.62
    acetone 797.24
    n-butanol 149.27
    acetonitrile 570.66
    DMF 1046.44
    toluene 172.64
    isobutanol 117.89
    1,4-dioxane 646.81
    methyl acetate 524.25
    THF 669.98
    2-butanone 437.27
    n-pentanol 120.79
    sec-butanol 102.06
    n-hexane 7.03
    ethylene glycol 162.46
    NMP 679.3
    cyclohexane 25.03
    DMSO 1565.06
    n-butyl acetate 294.71
    n-octanol 56.81
    chloroform 1374.38
    n-propyl acetate 294.84
    acetic acid 750.84
    dichloromethane 1803.3
    cyclohexanone 589.73
    propylene glycol 98.86
    isopropyl acetate 244.55
    DMAc 660.76
    2-ethoxyethanol 404.38
    isopentanol 148.18
    n-heptane 8.25
    ethyl formate 419.53
    1,2-dichloroethane 1229.51
    n-hexanol 115.56
    2-methoxyethanol 624.17
    isobutyl acetate 168.71
    tetrachloromethane 133.18
    n-pentyl acetate 144.66
    transcutol 1293.33
    n-heptanol 54.88
    ethylbenzene 87.06
    MIBK 200.46
    2-propoxyethanol 289.79
    tert-butanol 205.76
    MTBE 198.01
    2-butoxyethanol 164.41
    propionic acid 277.91
    o-xylene 106.74
    formic acid 362.02
    diethyl ether 263.15
    m-xylene 102.1
    p-xylene 109.84
    chlorobenzene 355.83
    dimethyl carbonate 266.79
    n-octane 4.87
    formamide 742.12
    cyclopentanone 754.1
    2-pentanone 347.23
    anisole 261.56
    cyclopentyl methyl ether 260.75
    gamma-butyrolactone 872.46
    1-methoxy-2-propanol 332.84
    pyridine 656.62
    3-pentanone 271.9
    furfural 912.24
    n-dodecane 6.03
    diethylene glycol 383.81
    diisopropyl ether 65.61
    tert-amyl alcohol 158.53
    acetylacetone 562.46
    n-hexadecane 7.05
    acetophenone 274.1
    methyl propionate 397.29
    isopentyl acetate 227.77
    trichloroethylene 2031.52
    n-nonanol 52.5
    cyclohexanol 161.25
    benzyl alcohol 235.16
    2-ethylhexanol 81.67
    isooctanol 52.52
    dipropyl ether 94.59
    1,2-dichlorobenzene 329.63
    ethyl lactate 145.7
    propylene carbonate 476.63
    n-methylformamide 586.25
    2-pentanol 89.61
    n-pentane 7.43
    1-propoxy-2-propanol 175.27
    1-methoxy-2-propyl acetate 265.18
    2-(2-methoxypropoxy) propanol 183.29
    mesitylene 63.11
    ε-caprolactone 491.77
    p-cymene 58.22
    epichlorohydrin 1170.61
    1,1,1-trichloroethane 615.7
    2-aminoethanol 181.27
    morpholine-4-carbaldehyde 720.28
    sulfolane 944.71
    2,2,4-trimethylpentane 9.9
    2-methyltetrahydrofuran 383.68
    n-hexyl acetate 181.62
    isooctane 7.58
    2-(2-butoxyethoxy)ethanol 270.22
    sec-butyl acetate 173.7
    tert-butyl acetate 243.22
    decalin 17.55
    glycerin 218.38
    diglyme 652.67
    acrylic acid 351.96
    isopropyl myristate 68.12
    n-butyric acid 372.12
    acetyl acetate 417.82
    di(2-ethylhexyl) phthalate 82.25
    ethyl propionate 236.73
    nitromethane 1504.23
    1,2-diethoxyethane 319.23
    benzonitrile 325.03
    trioctyl phosphate 56.07
    1-bromopropane 324.18
    gamma-valerolactone 835.9
    n-decanol 40.95
    triethyl phosphate 106.14
    4-methyl-2-pentanol 68.57
    propionitrile 294.69
    vinylene carbonate 508.96
    1,1,2-trichlorotrifluoroethane 755.12
    DMS 270.85
    cumene 58.01
    2-octanol 38.0
    2-hexanone 221.53
    octyl acetate 89.34
    limonene 79.51
    1,2-dimethoxyethane 612.74
    ethyl orthosilicate 97.01
    tributyl phosphate 80.42
    diacetone alcohol 257.26
    N,N-dimethylaniline 136.43
    acrylonitrile 505.45
    aniline 252.88
    1,3-propanediol 247.13
    bromobenzene 380.29
    dibromomethane 924.01
    1,1,2,2-tetrachloroethane 1276.22
    2-methyl-cyclohexyl acetate 139.33
    tetrabutyl urea 98.54
    diisobutyl methanol 54.12
    2-phenylethanol 182.33
    styrene 141.65
    dioctyl adipate 120.91
    dimethyl sulfate 428.79
    ethyl butyrate 184.49
    methyl lactate 205.68
    butyl lactate 120.93
    diethyl carbonate 154.36
    propanediol butyl ether 160.48
    triethyl orthoformate 130.73
    p-tert-butyltoluene 53.91
    methyl 4-tert-butylbenzoate 163.82
    morpholine 625.73
    tert-butylamine 99.92
    n-dodecanol 33.81
    dimethoxymethane 540.29
    ethylene carbonate 421.24
    cyrene 210.41
    2-ethoxyethyl acetate 266.57
    2-ethylhexyl acetate 174.36
    1,2,4-trichlorobenzene 382.27
    4-methylpyridine 495.24
    dibutyl ether 97.64
    2,6-dimethyl-4-heptanol 54.12
    DEF 431.1
    dimethyl isosorbide 305.97
    tetrachloroethylene 811.81
    eugenol 174.09
    triacetin 229.56
    span 80 132.61
    1,4-butanediol 121.64
    1,1-dichloroethane 709.21
    2-methyl-1-pentanol 126.88
    methyl formate 568.31
    2-methyl-1-butanol 128.51
    n-decane 8.29
    butyronitrile 254.33
    3,7-dimethyl-1-octanol 67.25
    1-chlorooctane 48.9
    1-chlorotetradecane 22.54
    n-nonane 7.19
    undecane 6.91
    tert-butylcyclohexane 14.07
    cyclooctane 8.55
    cyclopentanol 161.76
    tetrahydropyran 421.33
    tert-amyl methyl ether 137.76
    2,5,8-trioxanonane 391.03
    1-hexene 42.25
    2-isopropoxyethanol 245.51
    2,2,2-trifluoroethanol 291.92
    methyl butyrate 323.69

    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