(1R,2Z,4S)-2-(2E)-2-Buten-1-ylidene-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

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  • Identifiers

    CAS number
    66465-62-1

    Molecular formula
    C13H20O

    SMILES
    C/C=C/C=C/1\[C@]2(CC[C@@H](C1(C)C)O2)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 69.05%
    Fruity 68.47%
    Sweet 65.22%
    Floral 60.87%
    Herbal 49.49%
    Spicy 46.1%
    Berry 45.62%
    Tropical 41.31%
    Fresh 39.68%
    Citrus 35.27%

     

    Flavor
    Woody 63.12%
    Herbal 49.22%
    Wood 39.8%
    Floral 34.63%
    Spicy 34.2%
    Sweet 34.14%
    Spice 32.95%
    Herb 32.87%
    Fresh 31.99%
    Citrus 31.4%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.96 (weak base)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    240°C

    Flash point

    • 97.94 ˚C est.

  • Synonyms

    • (1R,2Z,4S)-2-(2E)-2-Buten-1-ylidene-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
    • 66465-62-1
    • (1R,2Z,4S)-2-(2E)-2-Buten-1-ylidene-1,3,3-trimethyl-7-oxabicyclo(2.2.1)heptane
    • RefChem:205045
    • DTXSID601138149
    • (1R,2Z,4S)-2-[(2E)-but-2-en-1-ylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
    • 66465-62-1

  • Applications

    The compound (1R,2Z,4S)-2-(2E)-2-Buten-1-ylidene-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (CAS 66465-62-1) is primarily discussed as a synthetic intermediate with potential utility across several industries. In perfumery and flavor-related applications, it may act as a fragrance intermediate or as a fixative or odorant precursor. In cosmetics and personal care, it could be used as a fragrance ingredient or a specialty building block for formulators. In polymer and plastics formulations, it may serve as a specialty monomer or processing modifier. In coatings and inks, it could function as a reactive intermediate or additive affecting performance and aroma. In general industrial manufacturing, it can be evaluated as an intermediate for synthesis routes to other specialty chemicals. In household products, it may be incorporated as a fragrance component or masking agent, subject to formulation and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 225.89
    methanol 240.56
    isopropanol 176.48
    water 5.4
    ethyl acetate 335.21
    n-propanol 224.32
    acetone 237.64
    n-butanol 247.14
    acetonitrile 313.54
    DMF 276.32
    toluene 533.87
    isobutanol 206.57
    1,4-dioxane 642.94
    methyl acetate 312.94
    THF 699.58
    2-butanone 306.18
    n-pentanol 182.11
    sec-butanol 204.72
    n-hexane 82.52
    ethylene glycol 62.82
    NMP 444.31
    cyclohexane 189.83
    DMSO 165.81
    n-butyl acetate 323.51
    n-octanol 209.09
    chloroform 1584.38
    n-propyl acetate 219.4
    acetic acid 219.85
    dichloromethane 1250.67
    cyclohexanone 534.01
    propylene glycol 83.9
    isopropyl acetate 259.87
    DMAc 358.81
    2-ethoxyethanol 214.06
    isopentanol 241.25
    n-heptane 91.49
    ethyl formate 222.09
    1,2-dichloroethane 480.28
    n-hexanol 297.67
    2-methoxyethanol 306.72
    isobutyl acetate 196.22
    tetrachloromethane 354.74
    n-pentyl acetate 266.02
    transcutol 609.2
    n-heptanol 195.39
    ethylbenzene 307.22
    MIBK 227.66
    2-propoxyethanol 382.85
    tert-butanol 209.56
    MTBE 283.96
    2-butoxyethanol 265.34
    propionic acid 212.61
    o-xylene 334.1
    formic acid 92.82
    diethyl ether 296.96
    m-xylene 375.34
    p-xylene 387.07
    chlorobenzene 550.43
    dimethyl carbonate 159.93
    n-octane 43.73
    formamide 135.68
    cyclopentanone 490.68
    2-pentanone 264.01
    anisole 414.1
    cyclopentyl methyl ether 425.94
    gamma-butyrolactone 543.01
    1-methoxy-2-propanol 243.69
    pyridine 614.52
    3-pentanone 266.27
    furfural 513.18
    n-dodecane 44.11
    diethylene glycol 251.38
    diisopropyl ether 152.39
    tert-amyl alcohol 212.47
    acetylacetone 298.1
    n-hexadecane 49.99
    acetophenone 354.2
    methyl propionate 269.62
    isopentyl acetate 331.22
    trichloroethylene 971.63
    n-nonanol 193.22
    cyclohexanol 317.78
    benzyl alcohol 275.17
    2-ethylhexanol 232.74
    isooctanol 166.67
    dipropyl ether 235.73
    1,2-dichlorobenzene 535.16
    ethyl lactate 134.19
    propylene carbonate 391.06
    n-methylformamide 169.4
    2-pentanol 185.31
    n-pentane 87.61
    1-propoxy-2-propanol 282.89
    1-methoxy-2-propyl acetate 340.18
    2-(2-methoxypropoxy) propanol 276.85
    mesitylene 244.64
    ε-caprolactone 492.9
    p-cymene 218.25
    epichlorohydrin 561.9
    1,1,1-trichloroethane 627.89
    2-aminoethanol 138.1
    morpholine-4-carbaldehyde 493.52
    sulfolane 422.38
    2,2,4-trimethylpentane 66.6
    2-methyltetrahydrofuran 565.8
    n-hexyl acetate 375.5
    isooctane 49.79
    2-(2-butoxyethoxy)ethanol 316.04
    sec-butyl acetate 205.89
    tert-butyl acetate 260.12
    decalin 111.84
    glycerin 114.23
    diglyme 520.67
    acrylic acid 192.69
    isopropyl myristate 183.79
    n-butyric acid 286.66
    acetyl acetate 285.73
    di(2-ethylhexyl) phthalate 191.47
    ethyl propionate 230.65
    nitromethane 298.12
    1,2-diethoxyethane 303.53
    benzonitrile 428.44
    trioctyl phosphate 132.02
    1-bromopropane 409.63
    gamma-valerolactone 598.42
    n-decanol 147.8
    triethyl phosphate 169.82
    4-methyl-2-pentanol 152.77
    propionitrile 294.86
    vinylene carbonate 440.18
    1,1,2-trichlorotrifluoroethane 396.6
    DMS 300.79
    cumene 225.23
    2-octanol 143.67
    2-hexanone 223.54
    octyl acetate 225.03
    limonene 255.51
    1,2-dimethoxyethane 370.03
    ethyl orthosilicate 172.47
    tributyl phosphate 151.87
    diacetone alcohol 221.3
    N,N-dimethylaniline 307.23
    acrylonitrile 312.88
    aniline 399.12
    1,3-propanediol 177.59
    bromobenzene 662.55
    dibromomethane 829.25
    1,1,2,2-tetrachloroethane 746.3
    2-methyl-cyclohexyl acetate 292.65
    tetrabutyl urea 176.2
    diisobutyl methanol 138.83
    2-phenylethanol 348.21
    styrene 343.06
    dioctyl adipate 226.42
    dimethyl sulfate 195.1
    ethyl butyrate 279.94
    methyl lactate 150.89
    butyl lactate 187.86
    diethyl carbonate 223.46
    propanediol butyl ether 201.34
    triethyl orthoformate 227.15
    p-tert-butyltoluene 202.05
    methyl 4-tert-butylbenzoate 319.1
    morpholine 561.63
    tert-butylamine 192.95
    n-dodecanol 120.46
    dimethoxymethane 283.98
    ethylene carbonate 360.82
    cyrene 264.06
    2-ethoxyethyl acetate 322.52
    2-ethylhexyl acetate 306.26
    1,2,4-trichlorobenzene 581.0
    4-methylpyridine 641.86
    dibutyl ether 213.17
    2,6-dimethyl-4-heptanol 138.83
    DEF 282.16
    dimethyl isosorbide 487.6
    tetrachloroethylene 540.05
    eugenol 284.75
    triacetin 336.64
    span 80 250.03
    1,4-butanediol 92.53
    1,1-dichloroethane 559.24
    2-methyl-1-pentanol 210.6
    methyl formate 147.14
    2-methyl-1-butanol 241.85
    n-decane 66.38
    butyronitrile 311.59
    3,7-dimethyl-1-octanol 205.54
    1-chlorooctane 191.37
    1-chlorotetradecane 93.99
    n-nonane 61.52
    undecane 52.75
    tert-butylcyclohexane 94.36
    cyclooctane 88.18
    cyclopentanol 291.87
    tetrahydropyran 583.37
    tert-amyl methyl ether 251.43
    2,5,8-trioxanonane 371.24
    1-hexene 172.65
    2-isopropoxyethanol 185.97
    2,2,2-trifluoroethanol 132.72
    methyl butyrate 251.34

    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