2,3,6,7-Tetrahydro-4-methyl-2-((1E)-3-methyl-1,3-butadien-1-yl)oxepin

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  • Identifiers

    CAS number
    132925-10-1

    Molecular formula
    C12H18O

    SMILES
    CC1=CCCOC(C1)/C=C/C(=C)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 69.19%
    Floral 61.67%
    Green 58.91%
    Spicy 54.79%
    Citrus 49.76%
    Fresh 43.94%
    Mint 41.12%
    Lemon 40.7%
    Sweet 40.44%
    Fruity 39.82%

     

    Flavor
    Herbal 61.22%
    Spice 48.9%
    Green 47.31%
    Minty 43.53%
    Mint 42.97%
    Spicy 38.96%
    Fresh 37.72%
    Woody 30.04%
    Herb 27.54%
    Spearmint 25.19%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.9 (neutral)

    Molecular weight
    178.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    243°C

    Flash point

    • 97.94 ˚C est.

  • Synonyms

    • 132925-10-1
    • 2,3,6,7-Tetrahydro-4-methyl-2-[(1E)-3-methyl-1,3-butadien-1-yl]oxepin
    • 2,3,6,7-Tetrahydro-4-methyl-2-((1E)-3-methyl-1,3-butadien-1-yl)oxepin
    • RefChem:244252
    • SCHEMBL9159325
    • DTXSID301158128
    • 4-Methyl-2-[(1E)-3-methylbuta-1,3-dien-1-yl]-2,3,6,7-tetrahydrooxepine
    • 132925-10-1

  • Applications

    Chemical name: 2,3,6,7-Tetrahydro-4-methyl-2-((1E)-3-methyl-1,3-butadien-1-yl)oxepin; CAS number: 132925-10-1. This compound is typically used as a fragrance ingredient and an organic synthesis intermediate in fragrance chemistry; in cosmetics and personal care it may serve as a fragrance component; in household products it may be used as a fragrance additive in detergents, cleaners, and air fresheners; in industrial manufacturing it may function as a precursor for the synthesis of specialty aroma chemicals and related intermediates; in coatings and inks it may be added to impart a characteristic odor to scented coatings or packaging inks, subject to regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1272.65
    methanol 1002.73
    isopropanol 922.01
    water 1.38
    ethyl acetate 1083.24
    n-propanol 1028.31
    acetone 728.85
    n-butanol 1064.96
    acetonitrile 631.81
    DMF 850.79
    toluene 929.83
    isobutanol 718.77
    1,4-dioxane 2230.56
    methyl acetate 778.98
    THF 1699.16
    2-butanone 824.09
    n-pentanol 757.56
    sec-butanol 876.45
    n-hexane 432.18
    ethylene glycol 225.27
    NMP 630.13
    cyclohexane 673.67
    DMSO 723.75
    n-butyl acetate 749.97
    n-octanol 315.43
    chloroform 3206.76
    n-propyl acetate 495.48
    acetic acid 835.21
    dichloromethane 1904.27
    cyclohexanone 951.66
    propylene glycol 392.07
    isopropyl acetate 614.72
    DMAc 983.5
    2-ethoxyethanol 880.04
    isopentanol 889.16
    n-heptane 239.21
    ethyl formate 428.17
    1,2-dichloroethane 1171.58
    n-hexanol 1081.96
    2-methoxyethanol 1108.91
    isobutyl acetate 354.33
    tetrachloromethane 539.04
    n-pentyl acetate 355.92
    transcutol 2491.71
    n-heptanol 342.33
    ethylbenzene 361.97
    MIBK 438.08
    2-propoxyethanol 1192.02
    tert-butanol 992.13
    MTBE 1125.55
    2-butoxyethanol 545.7
    propionic acid 606.31
    o-xylene 410.33
    formic acid 253.2
    diethyl ether 1650.53
    m-xylene 470.32
    p-xylene 395.81
    chlorobenzene 755.52
    dimethyl carbonate 229.33
    n-octane 68.67
    formamide 268.2
    cyclopentanone 744.22
    2-pentanone 651.27
    anisole 624.97
    cyclopentyl methyl ether 917.61
    gamma-butyrolactone 705.76
    1-methoxy-2-propanol 798.44
    pyridine 1631.58
    3-pentanone 616.08
    furfural 798.44
    n-dodecane 53.77
    diethylene glycol 722.74
    diisopropyl ether 403.12
    tert-amyl alcohol 874.45
    acetylacetone 593.93
    n-hexadecane 61.26
    acetophenone 441.49
    methyl propionate 588.78
    isopentyl acetate 649.4
    trichloroethylene 1934.05
    n-nonanol 298.58
    cyclohexanol 845.02
    benzyl alcohol 470.8
    2-ethylhexanol 537.45
    isooctanol 264.83
    dipropyl ether 677.56
    1,2-dichlorobenzene 585.33
    ethyl lactate 241.51
    propylene carbonate 490.6
    n-methylformamide 377.78
    2-pentanol 749.51
    n-pentane 411.49
    1-propoxy-2-propanol 789.95
    1-methoxy-2-propyl acetate 637.87
    2-(2-methoxypropoxy) propanol 526.66
    mesitylene 289.77
    ε-caprolactone 832.55
    p-cymene 209.45
    epichlorohydrin 1132.49
    1,1,1-trichloroethane 1180.02
    2-aminoethanol 504.98
    morpholine-4-carbaldehyde 917.36
    sulfolane 655.25
    2,2,4-trimethylpentane 149.03
    2-methyltetrahydrofuran 1365.33
    n-hexyl acetate 506.81
    isooctane 113.72
    2-(2-butoxyethoxy)ethanol 729.88
    sec-butyl acetate 404.84
    tert-butyl acetate 579.55
    decalin 205.45
    glycerin 443.86
    diglyme 1230.12
    acrylic acid 462.18
    isopropyl myristate 212.08
    n-butyric acid 927.66
    acetyl acetate 569.99
    di(2-ethylhexyl) phthalate 208.0
    ethyl propionate 444.85
    nitromethane 698.34
    1,2-diethoxyethane 1050.36
    benzonitrile 559.18
    trioctyl phosphate 133.57
    1-bromopropane 1084.28
    gamma-valerolactone 1069.18
    n-decanol 223.8
    triethyl phosphate 213.06
    4-methyl-2-pentanol 398.28
    propionitrile 622.73
    vinylene carbonate 468.35
    1,1,2-trichlorotrifluoroethane 914.28
    DMS 387.83
    cumene 231.06
    2-octanol 216.32
    2-hexanone 484.35
    octyl acetate 258.76
    limonene 348.54
    1,2-dimethoxyethane 1201.35
    ethyl orthosilicate 243.25
    tributyl phosphate 177.39
    diacetone alcohol 507.27
    N,N-dimethylaniline 403.85
    acrylonitrile 545.73
    aniline 783.15
    1,3-propanediol 659.82
    bromobenzene 834.51
    dibromomethane 1455.58
    1,1,2,2-tetrachloroethane 1780.67
    2-methyl-cyclohexyl acetate 364.33
    tetrabutyl urea 217.95
    diisobutyl methanol 275.99
    2-phenylethanol 555.02
    styrene 510.36
    dioctyl adipate 280.58
    dimethyl sulfate 281.71
    ethyl butyrate 493.77
    methyl lactate 293.69
    butyl lactate 271.79
    diethyl carbonate 328.55
    propanediol butyl ether 454.68
    triethyl orthoformate 403.83
    p-tert-butyltoluene 217.93
    methyl 4-tert-butylbenzoate 352.23
    morpholine 2298.23
    tert-butylamine 751.99
    n-dodecanol 177.91
    dimethoxymethane 676.18
    ethylene carbonate 440.66
    cyrene 371.16
    2-ethoxyethyl acetate 531.36
    2-ethylhexyl acetate 550.18
    1,2,4-trichlorobenzene 656.65
    4-methylpyridine 1254.47
    dibutyl ether 486.62
    2,6-dimethyl-4-heptanol 275.99
    DEF 749.25
    dimethyl isosorbide 648.46
    tetrachloroethylene 1252.36
    eugenol 361.89
    triacetin 455.31
    span 80 465.11
    1,4-butanediol 290.31
    1,1-dichloroethane 1278.59
    2-methyl-1-pentanol 625.4
    methyl formate 244.87
    2-methyl-1-butanol 822.15
    n-decane 88.14
    butyronitrile 729.56
    3,7-dimethyl-1-octanol 348.89
    1-chlorooctane 259.72
    1-chlorotetradecane 118.12
    n-nonane 89.37
    undecane 66.36
    tert-butylcyclohexane 177.93
    cyclooctane 205.83
    cyclopentanol 578.21
    tetrahydropyran 2194.18
    tert-amyl methyl ether 792.25
    2,5,8-trioxanonane 815.11
    1-hexene 834.19
    2-isopropoxyethanol 623.57
    2,2,2-trifluoroethanol 231.0
    methyl butyrate 519.89

    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