2H-Pyran-2-acetic acid, alpha,5-diethyl-6-[(1S,2S,3S,5R)-5-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyloctahydro-2'-hydroxy-5'-[(1S)-1-hydroxybutyl]-2,3',4-trimethyl[2,2'-bifuran]-5-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-2,4-dihydroxy-3-methyl-, (alphaR,2R,3S,4R,5S,6R)-

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  • Identifiers

    CAS number
    129905-10-8

    Molecular formula
    C38H68O11

    SMILES
    CCC[C@@H]([C@]1(C[C@H]([C@@](O1)([C@@]2(C[C@@H]([C@H](O2)[C@@H](CC)C(=O)[C@@H](C)[C@H]([C@H](C)[C@@H]3[C@H]([C@H]([C@@H]([C@@](O3)([C@@H](CC)C(=O)O)O)C)O)CC)O)C)C)O)C)CC)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 48.49%
    Cooling 39.65%
    Mint 37.09%
    Woody 30.4%
    Milky 21.36%
    Sweet 21.26%
    Spicy 20.65%
    Savory 19.74%
    Dry 19.52%
    Herbal 19.01%

     

    Flavor
    Bitter 45.46%
    Odorless 31.35%
    Sweet-like 24.14%
    Fruity 23.51%
    Bland 22.81%
    Mild 22.53%
    Cedarleaf 21.32%
    Yeasty 20.19%
    Bouillon 20.04%
    Clary 19.83%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    5.21 (weak acid)

    Molecular weight
    700.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    232°C

    Flash point

    • 214.14 ˚C est.

  • Synonyms

    • 129905-10-8
    • 2H-Pyran-2-acetic acid, alpha,5-diethyl-6-[(1S,2S,3S,5R)-5-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyloctahydro-2'-hydroxy-5'-[(1S)-1-hydroxybutyl]-2,3',4-trimethyl[2,2'-bifuran]-5-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-2,4-dihydroxy-3-methyl-, (alphaR,2R,3S,4R,5S,6R)-
    • Inostamycin A (sodium salt)
    • Inostamycin A
    • orb1693392
    • Lysocellin, 20-de(1-hydroxypropyl)-6-demethyl-2,6-diethyl-5-hydroxy-20-(1-hydroxybutyl)-, (2S,4S,5R)-
    • AKOS040755481
    • NSC 638478
    • (2R)-2-[(2R,3S,4R,5S,6R)-5-ethyl-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid
    • (2S,4S,5R)-20-De(1-hydroxypropyl)-6-demethyl-2,6-diethyl-5-hydroxy-20-(1-hydroxybutyl)lysocellin
    • 129905-10-8

  • Applications

    2H-Pyran-2-acetic acid, alpha,5-diethyl-6-[(1S,2S,3S,5R)-5-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyloctahydro-2'-hydroxy-5'-[(1S)-1-hydroxybutyl]-2,3',4-trimethyl[2,2'-bifuran]-5-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-2,4-dihydroxy-3-methyl-, (alphaR,2R,3S,4R,5S,6R)- CAS number: 129905-10-8 is a complex organic molecule typically used as a specialty chemical intermediate in multi-step syntheses across industries such as perfumery and cosmetics (as a fragrance intermediate or odorant component), as well as in polymers, coatings and inks as a functional intermediate for material formulations; it may also serve as a chiral building block or intermediate in pharmaceutical and agrochemical synthesis, and is evaluated for industrial-scale applications under appropriate regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 156.89
    methanol 277.44
    isopropanol 74.49
    water 3.65
    ethyl acetate 49.14
    n-propanol 128.46
    acetone 146.76
    n-butanol 70.02
    acetonitrile 31.45
    DMF 405.77
    toluene 22.5
    isobutanol 63.82
    1,4-dioxane 152.02
    methyl acetate 58.34
    THF 397.88
    2-butanone 101.57
    n-pentanol 59.53
    sec-butanol 57.79
    n-hexane 1.58
    ethylene glycol 89.55
    NMP 531.62
    cyclohexane 2.1
    DMSO 571.64
    n-butyl acetate 28.01
    n-octanol 20.02
    chloroform 93.53
    n-propyl acetate 30.09
    acetic acid 354.86
    dichloromethane 88.29
    cyclohexanone 156.94
    propylene glycol 137.72
    isopropyl acetate 31.53
    DMAc 376.06
    2-ethoxyethanol 163.34
    isopentanol 36.97
    n-heptane 1.04
    ethyl formate 53.42
    1,2-dichloroethane 53.35
    n-hexanol 33.0
    2-methoxyethanol 275.55
    isobutyl acetate 19.87
    tetrachloromethane 16.19
    n-pentyl acetate 40.38
    transcutol 134.98
    n-heptanol 27.84
    ethylbenzene 9.6
    MIBK 32.47
    2-propoxyethanol 144.07
    tert-butanol 46.91
    MTBE 23.72
    2-butoxyethanol 96.54
    propionic acid 129.56
    o-xylene 13.2
    formic acid 246.64
    diethyl ether 34.49
    m-xylene 12.92
    p-xylene 11.07
    chlorobenzene 27.1
    dimethyl carbonate 68.18
    n-octane 0.63
    formamide 210.64
    cyclopentanone 264.17
    2-pentanone 64.48
    anisole 25.24
    cyclopentyl methyl ether 74.2
    gamma-butyrolactone 325.6
    1-methoxy-2-propanol 191.93
    pyridine 120.91
    3-pentanone 51.54
    furfural 197.88
    n-dodecane 0.42
    diethylene glycol 139.45
    diisopropyl ether 6.25
    tert-amyl alcohol 42.08
    acetylacetone 95.41
    n-hexadecane 0.48
    acetophenone 45.91
    methyl propionate 73.4
    isopentyl acetate 24.79
    trichloroethylene 124.14
    n-nonanol 19.58
    cyclohexanol 51.56
    benzyl alcohol 55.21
    2-ethylhexanol 12.33
    isooctanol 18.58
    dipropyl ether 14.42
    1,2-dichlorobenzene 24.44
    ethyl lactate 37.74
    propylene carbonate 112.77
    n-methylformamide 221.53
    2-pentanol 30.05
    n-pentane 1.78
    1-propoxy-2-propanol 76.77
    1-methoxy-2-propyl acetate 58.36
    2-(2-methoxypropoxy) propanol 54.99
    mesitylene 6.45
    ε-caprolactone 152.45
    p-cymene 5.63
    epichlorohydrin 231.3
    1,1,1-trichloroethane 32.81
    2-aminoethanol 168.5
    morpholine-4-carbaldehyde 352.09
    sulfolane 506.59
    2,2,4-trimethylpentane 0.96
    2-methyltetrahydrofuran 120.09
    n-hexyl acetate 40.4
    isooctane 0.55
    2-(2-butoxyethoxy)ethanol 82.63
    sec-butyl acetate 18.04
    tert-butyl acetate 29.55
    decalin 1.28
    glycerin 202.49
    diglyme 122.7
    acrylic acid 161.88
    isopropyl myristate 9.7
    n-butyric acid 102.82
    acetyl acetate 43.24
    di(2-ethylhexyl) phthalate 24.9
    ethyl propionate 25.98
    nitromethane 278.62
    1,2-diethoxyethane 35.07
    benzonitrile 31.14
    trioctyl phosphate 18.13
    1-bromopropane 24.34
    gamma-valerolactone 425.7
    n-decanol 11.14
    triethyl phosphate 15.01
    4-methyl-2-pentanol 14.53
    propionitrile 30.74
    vinylene carbonate 109.73
    1,1,2-trichlorotrifluoroethane 232.6
    DMS 38.87
    cumene 6.23
    2-octanol 13.91
    2-hexanone 42.6
    octyl acetate 18.93
    limonene 8.32
    1,2-dimethoxyethane 113.33
    ethyl orthosilicate 13.7
    tributyl phosphate 15.63
    diacetone alcohol 66.3
    N,N-dimethylaniline 21.48
    acrylonitrile 51.08
    aniline 44.92
    1,3-propanediol 164.21
    bromobenzene 23.32
    dibromomethane 53.82
    1,1,2,2-tetrachloroethane 88.22
    2-methyl-cyclohexyl acetate 24.16
    tetrabutyl urea 24.62
    diisobutyl methanol 5.64
    2-phenylethanol 41.21
    styrene 10.2
    dioctyl adipate 22.66
    dimethyl sulfate 146.6
    ethyl butyrate 19.42
    methyl lactate 104.42
    butyl lactate 46.84
    diethyl carbonate 12.47
    propanediol butyl ether 92.68
    triethyl orthoformate 17.87
    p-tert-butyltoluene 5.31
    methyl 4-tert-butylbenzoate 55.4
    morpholine 214.84
    tert-butylamine 14.56
    n-dodecanol 6.52
    dimethoxymethane 210.24
    ethylene carbonate 85.95
    cyrene 119.81
    2-ethoxyethyl acetate 70.1
    2-ethylhexyl acetate 18.18
    1,2,4-trichlorobenzene 37.43
    4-methylpyridine 81.69
    dibutyl ether 9.16
    2,6-dimethyl-4-heptanol 5.64
    DEF 93.18
    dimethyl isosorbide 88.72
    tetrachloroethylene 69.52
    eugenol 53.87
    triacetin 56.58
    span 80 63.78
    1,4-butanediol 89.44
    1,1-dichloroethane 38.03
    2-methyl-1-pentanol 36.12
    methyl formate 143.0
    2-methyl-1-butanol 46.95
    n-decane 0.94
    butyronitrile 25.51
    3,7-dimethyl-1-octanol 12.19
    1-chlorooctane 5.96
    1-chlorotetradecane 1.79
    n-nonane 0.8
    undecane 0.59
    tert-butylcyclohexane 0.98
    cyclooctane 0.82
    cyclopentanol 99.84
    tetrahydropyran 94.0
    tert-amyl methyl ether 21.82
    2,5,8-trioxanonane 76.97
    1-hexene 6.68
    2-isopropoxyethanol 84.7
    2,2,2-trifluoroethanol 143.33
    methyl butyrate 37.11

    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