(2S,5R,5aS,7R,11S)-3,4,5,5a-Tetrahydro-2-(1-hydroxy-1-methylethyl)-5-methyl-7,9,11-tris(3-methyl-2-buten-1-yl)-5a-(2-methyl-1-oxopropyl)-5,7-ethano-1-benzoxepin-6,8(2H,7H)-dione

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  • Identifiers

    CAS number
    262857-89-6

    Molecular formula
    C35H52O5

    SMILES
    CC(C)C(=O)[C@]12C3=C(C(=O)[C@](C1=O)(C[C@@H](C2(CC[C@H](O3)C(C)(C)O)C)CC=C(C)C)CC=C(C)C)CC=C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 54.75%
    Herbal 49.55%
    Floral 46.88%
    Fruity 43.94%
    Sweet 38.71%
    Mint 35.57%
    Citrus 35.1%
    Fresh 34.31%
    Dry 31.11%
    Rose 29.46%

     

    Flavor
    Bitter 58.94%
    Herbal 28.87%
    Minty 22.41%
    Cedarleaf 20.93%
    Genet 20.12%
    Heather 20.09%
    Broom 20.03%
    Lovage 19.31%
    Parsley 19.06%
    Basil 19.05%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    7.9

    pKa est.
    6.85 (neutral)

    Molecular weight
    552.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    240°C

    Flash point

    • 177.49 ˚C est.

  • Synonyms

    • DTXSID301098904
    • (2S,5R,5aS,7R,11S)-3,4,5,5a-Tetrahydro-2-(1-hydroxy-1-methylethyl)-5-methyl-7,9,11-tris(3-methyl-2-buten-1-yl)-5a-(2-methyl-1-oxopropyl)-5,7-ethano-1-benzoxepin-6,8(2H,7H)-dione
    • 262857-89-6
    • 262857-89-6

  • Applications

    (2S,5R,5aS,7R,11S)-3,4,5,5a-Tetrahydro-2-(1-hydroxy-1-methylethyl)-5-methyl-7,9,11-tris(3-methyl-2-buten-1-yl)-5a-(2-methyl-1-oxopropyl)-5,7-ethano-1-benzoxepin-6,8(2H,7H)-dione, CAS 262857-89-6, is primarily used as an advanced intermediate in organic synthesis, serving as a chiral building block for pharmaceutical leads and other fine chemicals. It is commonly evaluated as a precursor in multi-step routes toward natural-product-like scaffolds. In fragrance and personal-care contexts, it may function as a fragrance intermediate or odor precursor, contributing to aroma profiles when formulated correctly. In cosmetics, coatings, and polymer-related applications, it can act as a specialty intermediate or scaffold for specialty polymers and coatings. Owing to its complex, rigid framework, it is typically handled as a research-and-development intermediate with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 420.04
    methanol 291.68
    isopropanol 390.06
    water 0.73
    ethyl acetate 571.94
    n-propanol 496.47
    acetone 619.58
    n-butanol 452.99
    acetonitrile 275.32
    DMF 1345.4
    toluene 544.74
    isobutanol 438.55
    1,4-dioxane 889.8
    methyl acetate 552.26
    THF 1720.25
    2-butanone 729.67
    n-pentanol 405.61
    sec-butanol 464.58
    n-hexane 91.3
    ethylene glycol 103.17
    NMP 2133.53
    cyclohexane 116.66
    DMSO 867.8
    n-butyl acetate 420.84
    n-octanol 210.56
    chloroform 1126.37
    n-propyl acetate 409.29
    acetic acid 886.89
    dichloromethane 884.84
    cyclohexanone 1088.57
    propylene glycol 235.4
    isopropyl acetate 472.68
    DMAc 1574.07
    2-ethoxyethanol 540.04
    isopentanol 406.2
    n-heptane 45.22
    ethyl formate 414.84
    1,2-dichloroethane 704.46
    n-hexanol 388.28
    2-methoxyethanol 703.28
    isobutyl acetate 340.71
    tetrachloromethane 268.64
    n-pentyl acetate 444.24
    transcutol 903.61
    n-heptanol 259.99
    ethylbenzene 292.73
    MIBK 431.24
    2-propoxyethanol 713.42
    tert-butanol 350.13
    MTBE 388.74
    2-butoxyethanol 529.8
    propionic acid 588.1
    o-xylene 343.35
    formic acid 282.81
    diethyl ether 450.58
    m-xylene 359.53
    p-xylene 334.08
    chlorobenzene 577.44
    dimethyl carbonate 467.75
    n-octane 23.18
    formamide 358.89
    cyclopentanone 1272.91
    2-pentanone 638.48
    anisole 435.63
    cyclopentyl methyl ether 873.92
    gamma-butyrolactone 1414.29
    1-methoxy-2-propanol 740.09
    pyridine 980.32
    3-pentanone 572.21
    furfural 1088.41
    n-dodecane 15.8
    diethylene glycol 388.17
    diisopropyl ether 177.82
    tert-amyl alcohol 419.17
    acetylacetone 648.89
    n-hexadecane 18.11
    acetophenone 498.89
    methyl propionate 648.07
    isopentyl acetate 419.59
    trichloroethylene 1360.65
    n-nonanol 211.13
    cyclohexanol 549.5
    benzyl alcohol 461.58
    2-ethylhexanol 242.48
    isooctanol 211.84
    dipropyl ether 236.03
    1,2-dichlorobenzene 527.86
    ethyl lactate 302.52
    propylene carbonate 865.23
    n-methylformamide 664.63
    2-pentanol 401.05
    n-pentane 92.69
    1-propoxy-2-propanol 483.46
    1-methoxy-2-propyl acetate 526.98
    2-(2-methoxypropoxy) propanol 373.78
    mesitylene 201.62
    ε-caprolactone 1181.08
    p-cymene 137.84
    epichlorohydrin 1492.26
    1,1,1-trichloroethane 746.42
    2-aminoethanol 279.26
    morpholine-4-carbaldehyde 1708.54
    sulfolane 1758.04
    2,2,4-trimethylpentane 58.41
    2-methyltetrahydrofuran 1148.32
    n-hexyl acetate 515.54
    isooctane 33.54
    2-(2-butoxyethoxy)ethanol 499.36
    sec-butyl acetate 358.23
    tert-butyl acetate 429.01
    decalin 78.7
    glycerin 311.69
    diglyme 708.78
    acrylic acid 576.37
    isopropyl myristate 175.26
    n-butyric acid 750.39
    acetyl acetate 449.51
    di(2-ethylhexyl) phthalate 243.81
    ethyl propionate 401.21
    nitromethane 917.77
    1,2-diethoxyethane 370.76
    benzonitrile 431.15
    trioctyl phosphate 180.02
    1-bromopropane 542.59
    gamma-valerolactone 1894.99
    n-decanol 143.43
    triethyl phosphate 194.28
    4-methyl-2-pentanol 251.62
    propionitrile 349.48
    vinylene carbonate 849.75
    1,1,2-trichlorotrifluoroethane 1058.43
    DMS 431.75
    cumene 193.72
    2-octanol 185.03
    2-hexanone 464.78
    octyl acetate 252.64
    limonene 209.62
    1,2-dimethoxyethane 635.91
    ethyl orthosilicate 192.99
    tributyl phosphate 194.37
    diacetone alcohol 500.66
    N,N-dimethylaniline 384.89
    acrylonitrile 411.79
    aniline 573.9
    1,3-propanediol 372.0
    bromobenzene 575.92
    dibromomethane 689.8
    1,1,2,2-tetrachloroethane 1078.24
    2-methyl-cyclohexyl acetate 322.73
    tetrabutyl urea 266.37
    diisobutyl methanol 113.22
    2-phenylethanol 425.2
    styrene 336.29
    dioctyl adipate 265.55
    dimethyl sulfate 716.72
    ethyl butyrate 308.04
    methyl lactate 530.44
    butyl lactate 385.58
    diethyl carbonate 219.67
    propanediol butyl ether 425.18
    triethyl orthoformate 248.44
    p-tert-butyltoluene 129.28
    methyl 4-tert-butylbenzoate 442.4
    morpholine 1226.8
    tert-butylamine 220.86
    n-dodecanol 100.21
    dimethoxymethane 799.4
    ethylene carbonate 717.34
    cyrene 594.18
    2-ethoxyethyl acetate 554.85
    2-ethylhexyl acetate 371.45
    1,2,4-trichlorobenzene 715.58
    4-methylpyridine 960.6
    dibutyl ether 187.68
    2,6-dimethyl-4-heptanol 113.22
    DEF 832.53
    dimethyl isosorbide 665.49
    tetrachloroethylene 717.72
    eugenol 424.49
    triacetin 448.75
    span 80 388.8
    1,4-butanediol 213.35
    1,1-dichloroethane 683.23
    2-methyl-1-pentanol 404.03
    methyl formate 513.47
    2-methyl-1-butanol 473.56
    n-decane 29.66
    butyronitrile 364.53
    3,7-dimethyl-1-octanol 195.8
    1-chlorooctane 143.43
    1-chlorotetradecane 56.47
    n-nonane 26.25
    undecane 20.69
    tert-butylcyclohexane 61.4
    cyclooctane 46.79
    cyclopentanol 664.34
    tetrahydropyran 924.51
    tert-amyl methyl ether 406.5
    2,5,8-trioxanonane 458.16
    1-hexene 256.03
    2-isopropoxyethanol 430.61
    2,2,2-trifluoroethanol 395.69
    methyl butyrate 499.66

    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