Methyl (1S,3aS,4aR,4bR,6S,6aR,9S,9aR,9bR,11aS)-1-(3-furanyl)tetradecahydro-6-hydroxy-4b,7,7,9a,11a-pentamethyl-3,5-dioxofuro[3a(2),4a(2):5,6]naphth[2,1-c]oxireno[d]pyran-9-acetate

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  • Identifiers

    CAS number
    111004-32-1

    Molecular formula
    C27H34O9

    SMILES
    C[C@@]12CC[C@@H]3[C@]4([C@@H](OC([C@H]4[C@@H](C(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)O)(C)C)CC(=O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 41.11%
    Woody 34.04%
    Sweet 29.18%
    Spicy 23.25%
    Mint 22.75%
    Cooling 19.69%
    Fresh 19.48%
    Dry 18.11%
    Tobacco 17.64%
    Powdery 17.61%

     

    Flavor
    Bitter 92.83%
    Cedarleaf 22.22%
    Sweet-like 21.15%
    Bland 20.61%
    Ripe apricot 20.04%
    Parsley 19.76%
    Red fruit 19.54%
    Broom 18.99%
    Lovage 18.93%
    Heather 18.87%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    5.08 (weak acid)

    Molecular weight
    502.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    335°C

    Flash point

    • 171.91 ˚C est.

  • Synonyms

    • DTXSID401099024
    • 111004-32-1
    • Methyl (1S,3aS,4aR,4bR,6S,6aR,9S,9aR,9bR,11aS)-1-(3-furanyl)tetradecahydro-6-hydroxy-4b,7,7,9a,11a-pentamethyl-3,5-dioxofuro[3a(2),4a(2):5,6]naphth[2,1-c]oxireno[d]pyran-9-acetate
    • 111004-32-1

  • Applications

    Methyl (1S,3aS,4aR,4bR,6S,6aR,9S,9aR,9bR,11aS)-1-(3-furanyl)tetradecahydro-6-hydroxy-4b,7,7,9a,11a-pentamethyl-3,5-dioxofuro[3a(2),4a(2):5,6]naphth[2,1-c]oxireno[d]pyran-9-acetate (CAS 111004-32-1) is primarily considered as a chiral intermediate and building block in pharmaceutical and agrochemical synthesis; its epoxide and ester functionalities enable it to act as a reactive intermediate in polymer, coatings, and adhesives formulations; it may be evaluated for specialized roles in materials science, such as crosslinking agents or precursors for chiral polymers; and it can serve as a research reagent for asymmetric synthesis in industrial R&D.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.77
    methanol 2.69
    isopropanol 0.29
    water 0.02
    ethyl acetate 4.82
    n-propanol 0.67
    acetone 19.47
    n-butanol 0.4
    acetonitrile 22.27
    DMF 33.29
    toluene 2.01
    isobutanol 0.42
    1,4-dioxane 13.99
    methyl acetate 9.8
    THF 24.19
    2-butanone 8.08
    n-pentanol 0.64
    sec-butanol 0.23
    n-hexane 0.02
    ethylene glycol 1.19
    NMP 63.12
    cyclohexane 0.07
    DMSO 43.25
    n-butyl acetate 2.35
    n-octanol 0.43
    chloroform 22.82
    n-propyl acetate 3.76
    acetic acid 21.14
    dichloromethane 20.49
    cyclohexanone 15.57
    propylene glycol 0.58
    isopropyl acetate 2.77
    DMAc 40.18
    2-ethoxyethanol 5.1
    isopentanol 0.43
    n-heptane 0.02
    ethyl formate 5.45
    1,2-dichloroethane 9.31
    n-hexanol 0.57
    2-methoxyethanol 6.54
    isobutyl acetate 2.56
    tetrachloromethane 1.59
    n-pentyl acetate 2.32
    transcutol 4.95
    n-heptanol 0.58
    ethylbenzene 0.72
    MIBK 2.78
    2-propoxyethanol 6.87
    tert-butanol 0.43
    MTBE 0.58
    2-butoxyethanol 3.99
    propionic acid 4.34
    o-xylene 1.02
    formic acid 10.6
    diethyl ether 0.97
    m-xylene 0.97
    p-xylene 1.37
    chlorobenzene 5.1
    dimethyl carbonate 10.01
    n-octane 0.01
    formamide 16.32
    cyclopentanone 32.83
    2-pentanone 4.24
    anisole 3.18
    cyclopentyl methyl ether 2.94
    gamma-butyrolactone 40.19
    1-methoxy-2-propanol 3.41
    pyridine 19.13
    3-pentanone 4.42
    furfural 35.38
    n-dodecane 0.02
    diethylene glycol 7.63
    diisopropyl ether 0.23
    tert-amyl alcohol 0.33
    acetylacetone 15.47
    n-hexadecane 0.02
    acetophenone 6.97
    methyl propionate 6.6
    isopentyl acetate 2.22
    trichloroethylene 31.58
    n-nonanol 0.54
    cyclohexanol 0.61
    benzyl alcohol 3.69
    2-ethylhexanol 0.41
    isooctanol 0.53
    dipropyl ether 0.67
    1,2-dichlorobenzene 4.93
    ethyl lactate 3.05
    propylene carbonate 12.81
    n-methylformamide 16.17
    2-pentanol 0.16
    n-pentane 0.02
    1-propoxy-2-propanol 2.75
    1-methoxy-2-propyl acetate 5.41
    2-(2-methoxypropoxy) propanol 4.3
    mesitylene 0.47
    ε-caprolactone 11.56
    p-cymene 0.51
    epichlorohydrin 33.39
    1,1,1-trichloroethane 7.32
    2-aminoethanol 1.46
    morpholine-4-carbaldehyde 37.83
    sulfolane 54.24
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 5.28
    n-hexyl acetate 2.33
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.43
    sec-butyl acetate 1.86
    tert-butyl acetate 2.75
    decalin 0.05
    glycerin 2.68
    diglyme 9.91
    acrylic acid 9.61
    isopropyl myristate 0.8
    n-butyric acid 3.68
    acetyl acetate 9.23
    di(2-ethylhexyl) phthalate 2.35
    ethyl propionate 3.26
    nitromethane 78.79
    1,2-diethoxyethane 1.82
    benzonitrile 8.12
    trioctyl phosphate 1.17
    1-bromopropane 1.36
    gamma-valerolactone 50.68
    n-decanol 0.35
    triethyl phosphate 1.75
    4-methyl-2-pentanol 0.23
    propionitrile 6.56
    vinylene carbonate 17.63
    1,1,2-trichlorotrifluoroethane 27.53
    DMS 4.75
    cumene 0.46
    2-octanol 0.25
    2-hexanone 4.21
    octyl acetate 1.3
    limonene 0.51
    1,2-dimethoxyethane 9.66
    ethyl orthosilicate 1.32
    tributyl phosphate 1.14
    diacetone alcohol 4.49
    N,N-dimethylaniline 2.02
    acrylonitrile 17.41
    aniline 2.98
    1,3-propanediol 1.65
    bromobenzene 5.17
    dibromomethane 8.06
    1,1,2,2-tetrachloroethane 15.45
    2-methyl-cyclohexyl acetate 2.94
    tetrabutyl urea 2.21
    diisobutyl methanol 0.24
    2-phenylethanol 4.09
    styrene 1.08
    dioctyl adipate 2.25
    dimethyl sulfate 20.1
    ethyl butyrate 2.14
    methyl lactate 5.89
    butyl lactate 2.27
    diethyl carbonate 2.1
    propanediol butyl ether 2.37
    triethyl orthoformate 1.69
    p-tert-butyltoluene 0.4
    methyl 4-tert-butylbenzoate 4.86
    morpholine 10.86
    tert-butylamine 0.14
    n-dodecanol 0.23
    dimethoxymethane 13.47
    ethylene carbonate 11.88
    cyrene 13.65
    2-ethoxyethyl acetate 5.25
    2-ethylhexyl acetate 1.79
    1,2,4-trichlorobenzene 7.96
    4-methylpyridine 10.85
    dibutyl ether 0.37
    2,6-dimethyl-4-heptanol 0.24
    DEF 6.17
    dimethyl isosorbide 10.66
    tetrachloroethylene 10.12
    eugenol 5.66
    triacetin 5.57
    span 80 3.31
    1,4-butanediol 1.11
    1,1-dichloroethane 5.38
    2-methyl-1-pentanol 0.61
    methyl formate 16.44
    2-methyl-1-butanol 0.37
    n-decane 0.03
    butyronitrile 3.16
    3,7-dimethyl-1-octanol 0.44
    1-chlorooctane 0.22
    1-chlorotetradecane 0.09
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.03
    cyclooctane 0.02
    cyclopentanol 1.39
    tetrahydropyran 3.56
    tert-amyl methyl ether 0.51
    2,5,8-trioxanonane 7.73
    1-hexene 0.15
    2-isopropoxyethanol 3.21
    2,2,2-trifluoroethanol 11.85
    methyl butyrate 4.13

    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