Atemoyacin B

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  • Identifiers

    CAS number
    164991-85-9

    Molecular formula
    C35H62O7

    SMILES
    CCCCCC(CCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC3=CC(OC3=O)C)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Oily 37.26%
    Fruity 34.47%
    Lactonic 33.18%
    Peach 31.26%
    Odorless 30.52%
    Fresh 30.17%
    Sweet 29.48%
    Milky 25.78%
    Fatty 24.61%
    Citrus 24.33%

     

    Flavor
    Fatty 32.22%
    Mild 25.98%
    Herbal 25.3%
    Oily 25.23%
    Bland 25.15%
    Waxy 24.42%
    Odorless 24.36%
    Floral 22.22%
    Bitter 21.6%
    Green 21.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.3

    pKa est.
    7.62 (neutral)

    Molecular weight
    594.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1603°C

    Flash point

    • 238.51 ˚C est.

  • Synonyms

    • Atemoyacin B
    • Atemoyacin-B
    • CHEMBL2074838
    • CHEBI:176193
    • DTXSID501110007
    • 164991-85-9
    • 2(5H)-Furanone, 3-[11-[5a(2)-(1,6-dihydroxyundecyl)octahydro[2,2a(2)-bifuran]-5-yl]-11-hydroxyundecyl]-5-methyl-
    • 4-[11-[5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-uran-5-one
    • 164991-85-9

  • Applications

    Atemoyacin B (CAS 164991-85-9) is primarily encountered as an intermediate or building block in pharmaceutical synthesis and drug development, supporting exploration of structure-activity relationships and lead optimization. It is also used as a versatile organic-synthesis reagent for preparing specialty chemicals and natural-product-like architectures in industrial research. In addition, it may be employed in natural product studies and biosynthesis investigations as a synthetic handle or precursor. In routine analytical workflows, it can serve as a reference material or assay standard to support method development and quality control of related compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.08
    methanol 15.78
    isopropanol 5.48
    water 0.18
    ethyl acetate 24.59
    n-propanol 12.87
    acetone 24.67
    n-butanol 13.05
    acetonitrile 7.08
    DMF 37.14
    toluene 12.76
    isobutanol 8.54
    1,4-dioxane 43.34
    methyl acetate 18.74
    THF 118.21
    2-butanone 32.45
    n-pentanol 12.38
    sec-butanol 9.7
    n-hexane 0.91
    ethylene glycol 1.74
    NMP 150.73
    cyclohexane 1.9
    DMSO 54.59
    n-butyl acetate 20.32
    n-octanol 16.99
    chloroform 96.39
    n-propyl acetate 20.67
    acetic acid 38.76
    dichloromethane 88.84
    cyclohexanone 88.24
    propylene glycol 4.09
    isopropyl acetate 20.38
    DMAc 112.63
    2-ethoxyethanol 36.82
    isopentanol 11.64
    n-heptane 1.14
    ethyl formate 18.4
    1,2-dichloroethane 39.38
    n-hexanol 10.11
    2-methoxyethanol 38.97
    isobutyl acetate 14.26
    tetrachloromethane 13.4
    n-pentyl acetate 49.43
    transcutol 151.69
    n-heptanol 16.79
    ethylbenzene 8.82
    MIBK 21.55
    2-propoxyethanol 40.63
    tert-butanol 6.21
    MTBE 11.72
    2-butoxyethanol 54.96
    propionic acid 21.09
    o-xylene 10.95
    formic acid 18.14
    diethyl ether 11.98
    m-xylene 9.43
    p-xylene 9.31
    chlorobenzene 22.0
    dimethyl carbonate 17.19
    n-octane 0.81
    formamide 21.39
    cyclopentanone 101.07
    2-pentanone 29.91
    anisole 18.93
    cyclopentyl methyl ether 44.49
    gamma-butyrolactone 116.53
    1-methoxy-2-propanol 33.87
    pyridine 45.69
    3-pentanone 27.65
    furfural 85.71
    n-dodecane 0.69
    diethylene glycol 17.27
    diisopropyl ether 4.41
    tert-amyl alcohol 11.35
    acetylacetone 42.96
    n-hexadecane 0.82
    acetophenone 30.86
    methyl propionate 27.08
    isopentyl acetate 22.86
    trichloroethylene 98.48
    n-nonanol 18.37
    cyclohexanol 19.41
    benzyl alcohol 19.92
    2-ethylhexanol 9.01
    isooctanol 14.25
    dipropyl ether 12.02
    1,2-dichlorobenzene 26.95
    ethyl lactate 18.2
    propylene carbonate 56.22
    n-methylformamide 21.94
    2-pentanol 8.24
    n-pentane 0.84
    1-propoxy-2-propanol 30.92
    1-methoxy-2-propyl acetate 37.73
    2-(2-methoxypropoxy) propanol 45.26
    mesitylene 5.27
    ε-caprolactone 108.84
    p-cymene 6.5
    epichlorohydrin 110.09
    1,1,1-trichloroethane 33.21
    2-aminoethanol 6.99
    morpholine-4-carbaldehyde 104.06
    sulfolane 170.66
    2,2,4-trimethylpentane 1.09
    2-methyltetrahydrofuran 63.46
    n-hexyl acetate 49.6
    isooctane 0.52
    2-(2-butoxyethoxy)ethanol 64.09
    sec-butyl acetate 17.12
    tert-butyl acetate 25.46
    decalin 1.96
    glycerin 10.42
    diglyme 115.96
    acrylic acid 20.68
    isopropyl myristate 13.61
    n-butyric acid 40.35
    acetyl acetate 22.1
    di(2-ethylhexyl) phthalate 19.09
    ethyl propionate 20.92
    nitromethane 54.68
    1,2-diethoxyethane 36.13
    benzonitrile 17.39
    trioctyl phosphate 14.13
    1-bromopropane 17.13
    gamma-valerolactone 182.38
    n-decanol 10.4
    triethyl phosphate 15.79
    4-methyl-2-pentanol 6.17
    propionitrile 8.19
    vinylene carbonate 51.47
    1,1,2-trichlorotrifluoroethane 98.39
    DMS 24.95
    cumene 6.43
    2-octanol 11.39
    2-hexanone 24.31
    octyl acetate 21.74
    limonene 9.65
    1,2-dimethoxyethane 45.5
    ethyl orthosilicate 16.56
    tributyl phosphate 15.63
    diacetone alcohol 34.23
    N,N-dimethylaniline 16.04
    acrylonitrile 11.52
    aniline 16.44
    1,3-propanediol 12.87
    bromobenzene 23.04
    dibromomethane 45.56
    1,1,2,2-tetrachloroethane 83.9
    2-methyl-cyclohexyl acetate 25.62
    tetrabutyl urea 22.89
    diisobutyl methanol 5.28
    2-phenylethanol 18.6
    styrene 8.53
    dioctyl adipate 26.62
    dimethyl sulfate 44.46
    ethyl butyrate 20.3
    methyl lactate 24.39
    butyl lactate 42.65
    diethyl carbonate 12.16
    propanediol butyl ether 39.66
    triethyl orthoformate 22.21
    p-tert-butyltoluene 5.81
    methyl 4-tert-butylbenzoate 52.8
    morpholine 63.62
    tert-butylamine 3.44
    n-dodecanol 6.22
    dimethoxymethane 37.07
    ethylene carbonate 44.84
    cyrene 54.96
    2-ethoxyethyl acetate 68.91
    2-ethylhexyl acetate 19.89
    1,2,4-trichlorobenzene 36.35
    4-methylpyridine 35.37
    dibutyl ether 16.89
    2,6-dimethyl-4-heptanol 5.28
    DEF 44.15
    dimethyl isosorbide 78.26
    tetrachloroethylene 57.17
    eugenol 44.61
    triacetin 62.99
    span 80 43.17
    1,4-butanediol 6.34
    1,1-dichloroethane 26.46
    2-methyl-1-pentanol 13.18
    methyl formate 17.17
    2-methyl-1-butanol 13.54
    n-decane 1.73
    butyronitrile 9.52
    3,7-dimethyl-1-octanol 12.89
    1-chlorooctane 10.34
    1-chlorotetradecane 2.78
    n-nonane 1.37
    undecane 1.02
    tert-butylcyclohexane 1.27
    cyclooctane 1.08
    cyclopentanol 22.47
    tetrahydropyran 45.24
    tert-amyl methyl ether 16.37
    2,5,8-trioxanonane 67.98
    1-hexene 3.8
    2-isopropoxyethanol 26.0
    2,2,2-trifluoroethanol 24.48
    methyl butyrate 28.37

    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