1,3-Dioxepane

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  • Identifiers

    CAS number
    505-65-7

    Molecular formula
    C5H10O2

    SMILES
    C1CCOCOC1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 80.28%
    Ethereal 66.62%
    Fruity 45.51%
    Solvent 41.8%
    Pungent 33.41%
    Fermented 31.23%
    Rummy 30.03%
    Aromatic 29.68%
    Musty 27.86%
    Alcoholic 27.84%

     

    Flavor
    Caramel 26.18%
    Vegetable 25.55%
    Cauliflower 23.41%
    Animal 23.29%
    Sweet 23.06%
    Roasted 22.78%
    Alkaline 22.37%
    Shrimp 22.23%
    Oily 21.97%
    Warm 20.51%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    7.37 (neutral)

    Molecular weight
    102.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    127°C

    Flash point

    • 41.29 ˚C est.

  • Synonyms

    • 1,3-Dioxepane
    • 505-65-7
    • Tetramethylene formal
    • 1,3-Dioxepan
    • 1,3-Dioxacycloheptane
    • 1,4-Butanediol formal
    • 1,3-Dioxepin, tetrahydro-
    • UNII-06TKO0IFJN
    • Formaldehyde, cyclic tetramethylene acetal
    • 06TKO0IFJN
    • EINECS 208-015-6
    • NSC 62077
    • NSC-62077
    • DTXSID0029183
    • EC 208-015-6
    • RefChem:72786
    • DTXCID709183
    • 208-015-6
    • CZLMRJZAHXYRIX-UHFFFAOYSA-N
    • InChI=1/C5H10O2/c1-2-4-7-5-6-3-1/h1-5H
    • 25037-55-2
    • TETRAMETHYLENEFORMAL
    • [1,3]dioxepane
    • SCHEMBL27370
    • SCHEMBL30888
    • SCHEMBL974514
    • SCHEMBL975303
    • SCHEMBL1865631
    • NSC62077
    • AKOS028108558
    • NS00008647
    • Q19759739
    • 505-65-7

  • Applications

    1,3-Dioxepane (CAS 505-65-7) may be used as a solvent or reaction medium in industrial manufacturing, notably in coatings, inks, and adhesives; serves as an intermediate in the synthesis of specialty chemicals; acts as a cyclic acetal protecting group for carbonyl compounds in pharmaceutical and fine chemical syntheses; is evaluated as a processing aid or co-solvent in polymer formulations and coatings; can be used as a precursor for functional materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1119.37
    methanol 1514.72
    isopropanol 676.18
    water 43.6
    ethyl acetate 771.8
    n-propanol 726.9
    acetone 906.05
    n-butanol 585.56
    acetonitrile 1738.26
    DMF 1372.88
    toluene 293.71
    isobutanol 474.22
    1,4-dioxane 906.58
    methyl acetate 711.05
    THF 1050.83
    2-butanone 629.25
    n-pentanol 376.01
    sec-butanol 541.68
    n-hexane 52.07
    ethylene glycol 381.88
    NMP 892.45
    cyclohexane 110.41
    DMSO 1553.85
    n-butyl acetate 218.97
    n-octanol 105.61
    chloroform 3322.44
    n-propyl acetate 299.2
    acetic acid 2486.83
    dichloromethane 2825.62
    cyclohexanone 596.2
    propylene glycol 349.21
    isopropyl acetate 295.02
    DMAc 811.66
    2-ethoxyethanol 658.34
    isopentanol 378.06
    n-heptane 49.47
    ethyl formate 601.08
    1,2-dichloroethane 1185.62
    n-hexanol 216.55
    2-methoxyethanol 1183.97
    isobutyl acetate 130.64
    tetrachloromethane 633.88
    n-pentyl acetate 176.39
    transcutol 933.01
    n-heptanol 119.16
    ethylbenzene 101.45
    MIBK 186.84
    2-propoxyethanol 373.57
    tert-butanol 633.46
    MTBE 342.84
    2-butoxyethanol 269.77
    propionic acid 1062.29
    o-xylene 157.87
    formic acid 1250.55
    diethyl ether 555.73
    m-xylene 137.18
    p-xylene 150.76
    chlorobenzene 558.6
    dimethyl carbonate 179.15
    n-octane 18.91
    formamide 1530.98
    cyclopentanone 826.52
    2-pentanone 419.96
    anisole 264.07
    cyclopentyl methyl ether 395.25
    gamma-butyrolactone 1150.12
    1-methoxy-2-propanol 644.59
    pyridine 1610.03
    3-pentanone 332.53
    furfural 1353.63
    n-dodecane 12.1
    diethylene glycol 383.8
    diisopropyl ether 89.71
    tert-amyl alcohol 479.18
    acetylacetone 442.23
    n-hexadecane 13.06
    acetophenone 236.36
    methyl propionate 514.33
    isopentyl acetate 145.43
    trichloroethylene 2327.7
    n-nonanol 91.07
    cyclohexanol 396.72
    benzyl alcohol 343.66
    2-ethylhexanol 119.25
    isooctanol 90.26
    dipropyl ether 175.24
    1,2-dichlorobenzene 414.59
    ethyl lactate 145.3
    propylene carbonate 517.83
    n-methylformamide 1165.42
    2-pentanol 320.48
    n-pentane 70.89
    1-propoxy-2-propanol 239.43
    1-methoxy-2-propyl acetate 174.44
    2-(2-methoxypropoxy) propanol 160.43
    mesitylene 76.33
    ε-caprolactone 595.32
    p-cymene 63.98
    epichlorohydrin 1174.85
    1,1,1-trichloroethane 1193.2
    2-aminoethanol 703.93
    morpholine-4-carbaldehyde 846.68
    sulfolane 908.45
    2,2,4-trimethylpentane 29.29
    2-methyltetrahydrofuran 773.98
    n-hexyl acetate 173.06
    isooctane 16.85
    2-(2-butoxyethoxy)ethanol 254.59
    sec-butyl acetate 156.05
    tert-butyl acetate 207.11
    decalin 31.76
    glycerin 486.81
    diglyme 578.4
    acrylic acid 1094.58
    isopropyl myristate 59.07
    n-butyric acid 1148.46
    acetyl acetate 474.12
    di(2-ethylhexyl) phthalate 67.72
    ethyl propionate 253.39
    nitromethane 2721.14
    1,2-diethoxyethane 288.86
    benzonitrile 526.51
    trioctyl phosphate 45.67
    1-bromopropane 671.02
    gamma-valerolactone 952.68
    n-decanol 60.59
    triethyl phosphate 91.25
    4-methyl-2-pentanol 134.62
    propionitrile 951.21
    vinylene carbonate 552.84
    1,1,2-trichlorotrifluoroethane 1190.39
    DMS 138.15
    cumene 61.62
    2-octanol 76.96
    2-hexanone 238.71
    octyl acetate 80.71
    limonene 97.99
    1,2-dimethoxyethane 672.11
    ethyl orthosilicate 89.54
    tributyl phosphate 60.4
    diacetone alcohol 272.79
    N,N-dimethylaniline 150.28
    acrylonitrile 1292.45
    aniline 611.15
    1,3-propanediol 745.53
    bromobenzene 513.41
    dibromomethane 1756.56
    1,1,2,2-tetrachloroethane 1597.15
    2-methyl-cyclohexyl acetate 105.91
    tetrabutyl urea 76.64
    diisobutyl methanol 67.9
    2-phenylethanol 207.83
    styrene 187.41
    dioctyl adipate 102.69
    dimethyl sulfate 277.36
    ethyl butyrate 205.66
    methyl lactate 238.55
    butyl lactate 130.11
    diethyl carbonate 135.34
    propanediol butyl ether 192.89
    triethyl orthoformate 137.01
    p-tert-butyltoluene 57.7
    methyl 4-tert-butylbenzoate 162.06
    morpholine 1167.03
    tert-butylamine 421.95
    n-dodecanol 45.31
    dimethoxymethane 537.08
    ethylene carbonate 423.73
    cyrene 180.24
    2-ethoxyethyl acetate 228.75
    2-ethylhexyl acetate 116.79
    1,2,4-trichlorobenzene 485.44
    4-methylpyridine 930.08
    dibutyl ether 137.78
    2,6-dimethyl-4-heptanol 67.9
    DEF 600.94
    dimethyl isosorbide 231.59
    tetrachloroethylene 1286.55
    eugenol 159.63
    triacetin 198.06
    span 80 168.88
    1,4-butanediol 279.41
    1,1-dichloroethane 1293.95
    2-methyl-1-pentanol 251.59
    methyl formate 662.16
    2-methyl-1-butanol 394.1
    n-decane 21.74
    butyronitrile 799.39
    3,7-dimethyl-1-octanol 94.93
    1-chlorooctane 77.33
    1-chlorotetradecane 27.46
    n-nonane 22.43
    undecane 15.33
    tert-butylcyclohexane 25.58
    cyclooctane 34.07
    cyclopentanol 551.34
    tetrahydropyran 747.7
    tert-amyl methyl ether 244.44
    2,5,8-trioxanonane 335.6
    1-hexene 178.08
    2-isopropoxyethanol 337.03
    2,2,2-trifluoroethanol 857.76
    methyl butyrate 358.72

    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