Oxepane, 4-methyl-2-(3-methyl-1,3-butadienyl)-, [2alpha(E),4alpha]-

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  • Identifiers

    CAS number
    130021-99-7

    Molecular formula
    C12H20O

    SMILES
    C[C@H]1CCCO[C@H](C1)/C=C/C(=C)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 74.99%
    Green 71.6%
    Floral 65.0%
    Spicy 55.28%
    Fresh 49.45%
    Citrus 47.86%
    Mint 46.46%
    Fruity 40.19%
    Geranium 38.16%
    Lemon 37.47%

     

    Flavor
    Herbal 60.61%
    Spice 48.94%
    Green 48.21%
    Mint 41.67%
    Minty 41.39%
    Fresh 39.81%
    Spicy 38.44%
    Woody 32.81%
    Herb 30.03%
    Spearmint 24.71%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.86 (neutral)

    Molecular weight
    180.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    240°C

    Flash point

    • 92.09 ˚C est.

  • Synonyms

    • 130021-99-7
    • Oxepane, 4-methyl-2-(3-methyl-1,3-butadienyl)-, [2alpha(E),4alpha]-
    • Oxepane, 4-methyl-2-(3-methyl-1,3-butadienyl)-, (2alpha(E),4alpha)-
    • RefChem:367353
    • DTXSID201188328
    • (2R,4S)-4-Methyl-2-[(1E)-3-methylbuta-1,3-dien-1-yl]oxepane
    • Oxepane, 4-methyl-2-(3-methyl-1,3-butadienyl)-, [2I+/-(E),4I+/-]-
    • 130021-99-7

  • Applications

    Oxepane, 4-methyl-2-(3-methyl-1,3-butadienyl)-, [2alpha(E),4alpha]- (CAS 130021-99-7) is primarily used as a fragrance ingredient and intermediate in aroma chemistry; in perfumery it may contribute amber/green notes and can act as a scent anchor; it is also evaluated for applications in cosmetics and personal care as a fragrance ingredient; it may be used in household products and cleaning formulations to impart fragrance and prolong odor life; in coatings, inks and broader industrial materials it can function as a synthetic intermediate or influence fragrance release in formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3509.38
    methanol 2644.66
    isopropanol 2631.25
    water 1.31
    ethyl acetate 2652.07
    n-propanol 2705.05
    acetone 1784.64
    n-butanol 3018.89
    acetonitrile 1544.17
    DMF 1332.97
    toluene 1822.77
    isobutanol 1903.62
    1,4-dioxane 4753.73
    methyl acetate 1591.02
    THF 3880.16
    2-butanone 1750.88
    n-pentanol 1938.3
    sec-butanol 2245.72
    n-hexane 1095.23
    ethylene glycol 380.41
    NMP 968.89
    cyclohexane 1807.55
    DMSO 1323.95
    n-butyl acetate 2131.42
    n-octanol 735.73
    chloroform 6236.7
    n-propyl acetate 1236.65
    acetic acid 1786.84
    dichloromethane 4044.69
    cyclohexanone 2152.76
    propylene glycol 700.92
    isopropyl acetate 1619.03
    DMAc 1260.82
    2-ethoxyethanol 1750.11
    isopentanol 2440.32
    n-heptane 615.42
    ethyl formate 1029.88
    1,2-dichloroethane 2496.78
    n-hexanol 2892.34
    2-methoxyethanol 2305.77
    isobutyl acetate 841.68
    tetrachloromethane 1213.5
    n-pentyl acetate 894.33
    transcutol 4958.6
    n-heptanol 820.58
    ethylbenzene 707.32
    MIBK 1032.33
    2-propoxyethanol 2611.52
    tert-butanol 2739.51
    MTBE 3022.62
    2-butoxyethanol 1136.75
    propionic acid 1291.57
    o-xylene 761.27
    formic acid 457.54
    diethyl ether 4376.75
    m-xylene 906.64
    p-xylene 778.74
    chlorobenzene 1580.88
    dimethyl carbonate 362.61
    n-octane 162.46
    formamide 486.12
    cyclopentanone 1571.48
    2-pentanone 1582.67
    anisole 1147.58
    cyclopentyl methyl ether 2124.7
    gamma-butyrolactone 1516.66
    1-methoxy-2-propanol 1722.68
    pyridine 3231.42
    3-pentanone 1198.06
    furfural 1511.53
    n-dodecane 109.86
    diethylene glycol 1334.28
    diisopropyl ether 1071.69
    tert-amyl alcohol 2113.45
    acetylacetone 1285.07
    n-hexadecane 125.4
    acetophenone 781.01
    methyl propionate 1205.89
    isopentyl acetate 1699.04
    trichloroethylene 3821.47
    n-nonanol 642.82
    cyclohexanol 2173.05
    benzyl alcohol 920.89
    2-ethylhexanol 1355.72
    isooctanol 604.96
    dipropyl ether 1742.27
    1,2-dichlorobenzene 1154.48
    ethyl lactate 439.14
    propylene carbonate 1076.12
    n-methylformamide 707.85
    2-pentanol 2088.45
    n-pentane 1120.49
    1-propoxy-2-propanol 1829.55
    1-methoxy-2-propyl acetate 1375.62
    2-(2-methoxypropoxy) propanol 893.65
    mesitylene 564.86
    ε-caprolactone 1944.45
    p-cymene 420.25
    epichlorohydrin 2317.88
    1,1,1-trichloroethane 2524.17
    2-aminoethanol 982.0
    morpholine-4-carbaldehyde 1546.54
    sulfolane 1145.11
    2,2,4-trimethylpentane 311.01
    2-methyltetrahydrofuran 3258.01
    n-hexyl acetate 1156.98
    isooctane 273.32
    2-(2-butoxyethoxy)ethanol 1366.88
    sec-butyl acetate 967.36
    tert-butyl acetate 1365.54
    decalin 409.65
    glycerin 737.1
    diglyme 2392.44
    acrylic acid 861.24
    isopropyl myristate 415.51
    n-butyric acid 2532.91
    acetyl acetate 1284.84
    di(2-ethylhexyl) phthalate 367.19
    ethyl propionate 981.73
    nitromethane 1380.19
    1,2-diethoxyethane 2341.1
    benzonitrile 1232.9
    trioctyl phosphate 254.48
    1-bromopropane 2654.18
    gamma-valerolactone 2130.24
    n-decanol 463.97
    triethyl phosphate 377.5
    4-methyl-2-pentanol 1023.99
    propionitrile 1481.52
    vinylene carbonate 959.51
    1,1,2-trichlorotrifluoroethane 1639.9
    DMS 671.43
    cumene 417.89
    2-octanol 511.92
    2-hexanone 1164.41
    octyl acetate 504.39
    limonene 744.39
    1,2-dimethoxyethane 2552.26
    ethyl orthosilicate 456.83
    tributyl phosphate 339.98
    diacetone alcohol 1071.8
    N,N-dimethylaniline 636.8
    acrylonitrile 1129.46
    aniline 1565.2
    1,3-propanediol 1491.55
    bromobenzene 1743.69
    dibromomethane 3253.67
    1,1,2,2-tetrachloroethane 3451.07
    2-methyl-cyclohexyl acetate 734.56
    tetrabutyl urea 386.7
    diisobutyl methanol 641.06
    2-phenylethanol 1195.96
    styrene 1036.64
    dioctyl adipate 514.55
    dimethyl sulfate 379.58
    ethyl butyrate 1191.39
    methyl lactate 488.94
    butyl lactate 567.06
    diethyl carbonate 697.11
    propanediol butyl ether 931.19
    triethyl orthoformate 870.64
    p-tert-butyltoluene 431.23
    methyl 4-tert-butylbenzoate 591.87
    morpholine 5119.31
    tert-butylamine 2134.04
    n-dodecanol 355.15
    dimethoxymethane 1251.42
    ethylene carbonate 971.88
    cyrene 583.5
    2-ethoxyethyl acetate 1157.44
    2-ethylhexyl acetate 1366.83
    1,2,4-trichlorobenzene 1221.24
    4-methylpyridine 2746.59
    dibutyl ether 1153.62
    2,6-dimethyl-4-heptanol 641.06
    DEF 1490.41
    dimethyl isosorbide 1055.8
    tetrachloroethylene 2573.48
    eugenol 596.32
    triacetin 818.33
    span 80 858.86
    1,4-butanediol 594.99
    1,1-dichloroethane 2989.39
    2-methyl-1-pentanol 1562.46
    methyl formate 476.47
    2-methyl-1-butanol 2114.92
    n-decane 194.05
    butyronitrile 2040.21
    3,7-dimethyl-1-octanol 764.8
    1-chlorooctane 552.46
    1-chlorotetradecane 223.89
    n-nonane 204.77
    undecane 138.91
    tert-butylcyclohexane 353.92
    cyclooctane 481.76
    cyclopentanol 1421.11
    tetrahydropyran 5640.33
    tert-amyl methyl ether 1805.16
    2,5,8-trioxanonane 1370.72
    1-hexene 2214.19
    2-isopropoxyethanol 1263.2
    2,2,2-trifluoroethanol 421.27
    methyl butyrate 1250.38

    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