(3S)-3-acetyloxy-3-[(1R,2R,5R,6R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid

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  • Identifiers

    CAS number
    35930-20-2

    Molecular formula
    C28H36O10

    SMILES
    CC(=O)O[C@@H](CC(=O)O)[C@]1([C@@H](CC(=O)[C@@]2(C1CC[C@@]3([C@]24[C@H](O4)C(=O)O[C@H]3C5=COC=C5)C)C)C(C)(C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 55.96%
    Woody 27.55%
    Cooling 23.18%
    Mint 22.12%
    Dry 20.8%
    Balsamic 19.51%
    Spicy 18.58%
    Sweet 17.65%
    Fresh 17.56%
    Amber 17.3%

     

    Flavor
    Bitter 83.93%
    Odorless 24.65%
    Bland 22.26%
    Cedarleaf 20.91%
    Sweet-like 20.62%
    Heather 19.73%
    Broom 19.67%
    Ripe apricot 19.62%
    Red fruit 19.46%
    Parsley 19.28%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    4.85 (weak acid)

    Molecular weight
    532.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    314°C

    Flash point

    • 207.51 ˚C est.

  • Synonyms

    • NOMILINIC ACID
    • 35930-20-2
    • orb1991752
    • AKOS040735005
    • 35930-20-2

  • Applications

    Identified as (3S)-3-acetyloxy-3-[(1R,2R,5R,6R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid, CAS 35930-20-2, the compound is primarily used as a chiral intermediate for pharmaceutical development, a building block for complex organic synthesis and compound libraries, and as a research reagent and reference standard in chemical laboratories; it is also evaluated for applications in materials science and polymer research as a scaffold for advanced polymer systems, and may be explored in the chemical industry and materials development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.46
    methanol 21.54
    isopropanol 2.58
    water 0.05
    ethyl acetate 11.4
    n-propanol 5.61
    acetone 45.65
    n-butanol 2.76
    acetonitrile 36.74
    DMF 114.88
    toluene 1.97
    isobutanol 2.47
    1,4-dioxane 32.27
    methyl acetate 23.51
    THF 67.24
    2-butanone 24.44
    n-pentanol 2.76
    sec-butanol 1.89
    n-hexane 0.04
    ethylene glycol 6.65
    NMP 155.93
    cyclohexane 0.09
    DMSO 162.67
    n-butyl acetate 5.1
    n-octanol 0.98
    chloroform 46.78
    n-propyl acetate 8.56
    acetic acid 96.33
    dichloromethane 43.49
    cyclohexanone 33.12
    propylene glycol 6.18
    isopropyl acetate 5.2
    DMAc 120.21
    2-ethoxyethanol 21.68
    isopentanol 1.81
    n-heptane 0.03
    ethyl formate 17.36
    1,2-dichloroethane 18.64
    n-hexanol 1.74
    2-methoxyethanol 37.98
    isobutyl acetate 4.16
    tetrachloromethane 2.51
    n-pentyl acetate 4.12
    transcutol 12.04
    n-heptanol 1.38
    ethylbenzene 0.86
    MIBK 5.1
    2-propoxyethanol 20.29
    tert-butanol 2.09
    MTBE 1.6
    2-butoxyethanol 10.36
    propionic acid 19.57
    o-xylene 1.04
    formic acid 55.93
    diethyl ether 2.98
    m-xylene 0.94
    p-xylene 1.39
    chlorobenzene 6.04
    dimethyl carbonate 20.55
    n-octane 0.02
    formamide 70.64
    cyclopentanone 72.2
    2-pentanone 11.49
    anisole 5.94
    cyclopentyl methyl ether 6.67
    gamma-butyrolactone 98.34
    1-methoxy-2-propanol 18.87
    pyridine 38.0
    3-pentanone 9.48
    furfural 75.8
    n-dodecane 0.02
    diethylene glycol 22.26
    diisopropyl ether 0.4
    tert-amyl alcohol 1.75
    acetylacetone 25.36
    n-hexadecane 0.02
    acetophenone 11.64
    methyl propionate 16.71
    isopentyl acetate 4.01
    trichloroethylene 61.59
    n-nonanol 1.12
    cyclohexanol 2.04
    benzyl alcohol 8.47
    2-ethylhexanol 0.89
    isooctanol 1.06
    dipropyl ether 1.36
    1,2-dichlorobenzene 5.95
    ethyl lactate 8.29
    propylene carbonate 30.37
    n-methylformamide 69.29
    2-pentanol 0.87
    n-pentane 0.04
    1-propoxy-2-propanol 7.86
    1-methoxy-2-propyl acetate 10.15
    2-(2-methoxypropoxy) propanol 9.0
    mesitylene 0.43
    ε-caprolactone 28.0
    p-cymene 0.51
    epichlorohydrin 83.17
    1,1,1-trichloroethane 11.22
    2-aminoethanol 10.89
    morpholine-4-carbaldehyde 95.91
    sulfolane 122.59
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 16.01
    n-hexyl acetate 4.26
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 9.92
    sec-butyl acetate 3.55
    tert-butyl acetate 4.43
    decalin 0.07
    glycerin 18.53
    diglyme 21.4
    acrylic acid 34.96
    isopropyl myristate 1.13
    n-butyric acid 15.51
    acetyl acetate 15.18
    di(2-ethylhexyl) phthalate 3.95
    ethyl propionate 6.99
    nitromethane 210.85
    1,2-diethoxyethane 3.36
    benzonitrile 11.37
    trioctyl phosphate 2.08
    1-bromopropane 3.66
    gamma-valerolactone 120.61
    n-decanol 0.66
    triethyl phosphate 3.13
    4-methyl-2-pentanol 0.64
    propionitrile 13.72
    vinylene carbonate 38.83
    1,1,2-trichlorotrifluoroethane 69.29
    DMS 8.16
    cumene 0.55
    2-octanol 0.58
    2-hexanone 9.43
    octyl acetate 2.2
    limonene 0.65
    1,2-dimethoxyethane 30.15
    ethyl orthosilicate 2.33
    tributyl phosphate 2.07
    diacetone alcohol 10.03
    N,N-dimethylaniline 3.42
    acrylonitrile 34.32
    aniline 5.48
    1,3-propanediol 11.76
    bromobenzene 4.95
    dibromomethane 17.4
    1,1,2,2-tetrachloroethane 32.91
    2-methyl-cyclohexyl acetate 4.86
    tetrabutyl urea 3.87
    diisobutyl methanol 0.41
    2-phenylethanol 7.31
    styrene 1.29
    dioctyl adipate 3.75
    dimethyl sulfate 42.35
    ethyl butyrate 4.08
    methyl lactate 19.41
    butyl lactate 5.29
    diethyl carbonate 3.82
    propanediol butyl ether 7.34
    triethyl orthoformate 3.09
    p-tert-butyltoluene 0.4
    methyl 4-tert-butylbenzoate 7.56
    morpholine 37.73
    tert-butylamine 0.54
    n-dodecanol 0.4
    dimethoxymethane 38.8
    ethylene carbonate 25.14
    cyrene 28.74
    2-ethoxyethyl acetate 9.71
    2-ethylhexyl acetate 3.15
    1,2,4-trichlorobenzene 10.51
    4-methylpyridine 19.23
    dibutyl ether 0.64
    2,6-dimethyl-4-heptanol 0.41
    DEF 17.02
    dimethyl isosorbide 19.03
    tetrachloroethylene 19.37
    eugenol 9.96
    triacetin 9.57
    span 80 7.43
    1,4-butanediol 5.64
    1,1-dichloroethane 11.96
    2-methyl-1-pentanol 2.02
    methyl formate 56.01
    2-methyl-1-butanol 1.94
    n-decane 0.04
    butyronitrile 8.19
    3,7-dimethyl-1-octanol 0.77
    1-chlorooctane 0.35
    1-chlorotetradecane 0.12
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.04
    cyclooctane 0.03
    cyclopentanol 5.61
    tetrahydropyran 10.76
    tert-amyl methyl ether 1.51
    2,5,8-trioxanonane 15.0
    1-hexene 0.33
    2-isopropoxyethanol 9.77
    2,2,2-trifluoroethanol 34.56
    methyl butyrate 10.32

    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