Rel-Squamocin-J

Overview IFRA Request a quote

  • Identifiers

    CAS number
    125205-43-8

    Molecular formula
    C35H62O6

    SMILES
    CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Oily 36.87%
    Waxy 34.91%
    Fruity 31.55%
    Lactonic 30.79%
    Fatty 30.71%
    Peach 29.64%
    Odorless 29.19%
    Fresh 28.94%
    Milky 25.85%
    Citrus 25.84%

     

    Flavor
    Fatty 32.73%
    Waxy 29.05%
    Bland 27.01%
    Mild 26.05%
    Oily 25.78%
    Odorless 22.15%
    Herbal 22.09%
    Slightly waxy 21.24%
    Cedarleaf 21.15%
    Delicate 20.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    10.1

    pKa est.
    7.77 (neutral)

    Molecular weight
    578.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1236°C

    Flash point

    • 228.45 ˚C est.

  • Synonyms

    • REL-SQUAMOCIN-J
    • (2S)-4-((11R)-11-hydroxy-11-((2R,5R)-5-((2R,5R)-5-((1S)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)undecyl)-2-methyl-2H-furan-5-one
    • (2S)-4-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
    • RefChem:178813
    • Neoannonin
    • 125205-43-8
    • CHEMBL2228642
    • SCHEMBL31237539
    • 125205-43-8

  • Applications

    Rel-Squamocin-J (CAS 125205-43-8) is considered as a solvent or processing aid in coatings, inks, and polymer formulations; it may function as an odorant or fragrance ingredient in perfumery and cosmetics; it could be used in household cleaning products as a solvent or fragrance component; it is evaluated as an intermediate in pharmaceutical or chemical synthesis; and it may serve as a processing aid or stabilizer in plastics and coatings formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.53
    methanol 14.98
    isopropanol 9.49
    water 0.24
    ethyl acetate 76.92
    n-propanol 18.94
    acetone 50.28
    n-butanol 22.15
    acetonitrile 16.71
    DMF 65.17
    toluene 38.85
    isobutanol 15.05
    1,4-dioxane 82.92
    methyl acetate 50.89
    THF 217.59
    2-butanone 74.76
    n-pentanol 19.98
    sec-butanol 18.39
    n-hexane 2.94
    ethylene glycol 1.93
    NMP 286.19
    cyclohexane 7.79
    DMSO 68.88
    n-butyl acetate 56.59
    n-octanol 27.41
    chloroform 266.22
    n-propyl acetate 58.22
    acetic acid 57.9
    dichloromethane 261.9
    cyclohexanone 196.17
    propylene glycol 4.66
    isopropyl acetate 62.75
    DMAc 204.26
    2-ethoxyethanol 51.34
    isopentanol 21.98
    n-heptane 3.42
    ethyl formate 38.93
    1,2-dichloroethane 116.59
    n-hexanol 17.76
    2-methoxyethanol 49.32
    isobutyl acetate 39.41
    tetrachloromethane 44.99
    n-pentyl acetate 118.61
    transcutol 230.1
    n-heptanol 26.68
    ethylbenzene 23.44
    MIBK 52.53
    2-propoxyethanol 59.99
    tert-butanol 12.54
    MTBE 30.19
    2-butoxyethanol 84.89
    propionic acid 40.64
    o-xylene 31.2
    formic acid 20.69
    diethyl ether 32.71
    m-xylene 26.58
    p-xylene 26.57
    chlorobenzene 70.22
    dimethyl carbonate 40.51
    n-octane 2.15
    formamide 29.76
    cyclopentanone 216.66
    2-pentanone 75.96
    anisole 45.29
    cyclopentyl methyl ether 106.28
    gamma-butyrolactone 262.11
    1-methoxy-2-propanol 49.83
    pyridine 107.42
    3-pentanone 73.12
    furfural 169.93
    n-dodecane 1.7
    diethylene glycol 22.04
    diisopropyl ether 13.68
    tert-amyl alcohol 22.69
    acetylacetone 105.91
    n-hexadecane 2.05
    acetophenone 71.8
    methyl propionate 71.51
    isopentyl acetate 60.03
    trichloroethylene 281.06
    n-nonanol 30.17
    cyclohexanol 43.06
    benzyl alcohol 36.53
    2-ethylhexanol 18.81
    isooctanol 25.26
    dipropyl ether 30.0
    1,2-dichlorobenzene 86.18
    ethyl lactate 37.72
    propylene carbonate 141.18
    n-methylformamide 36.48
    2-pentanol 18.09
    n-pentane 2.75
    1-propoxy-2-propanol 54.51
    1-methoxy-2-propyl acetate 87.47
    2-(2-methoxypropoxy) propanol 70.57
    mesitylene 15.85
    ε-caprolactone 251.87
    p-cymene 17.11
    epichlorohydrin 240.44
    1,1,1-trichloroethane 126.75
    2-aminoethanol 7.88
    morpholine-4-carbaldehyde 178.1
    sulfolane 331.65
    2,2,4-trimethylpentane 3.47
    2-methyltetrahydrofuran 148.86
    n-hexyl acetate 107.35
    isooctane 1.58
    2-(2-butoxyethoxy)ethanol 95.37
    sec-butyl acetate 50.89
    tert-butyl acetate 71.71
    decalin 6.06
    glycerin 11.09
    diglyme 201.41
    acrylic acid 36.13
    isopropyl myristate 30.5
    n-butyric acid 85.4
    acetyl acetate 66.49
    di(2-ethylhexyl) phthalate 34.84
    ethyl propionate 61.93
    nitromethane 102.44
    1,2-diethoxyethane 74.05
    benzonitrile 41.19
    trioctyl phosphate 25.26
    1-bromopropane 55.43
    gamma-valerolactone 333.85
    n-decanol 17.41
    triethyl phosphate 40.7
    4-methyl-2-pentanol 13.21
    propionitrile 20.01
    vinylene carbonate 124.52
    1,1,2-trichlorotrifluoroethane 182.45
    DMS 61.66
    cumene 16.67
    2-octanol 21.27
    2-hexanone 57.72
    octyl acetate 44.94
    limonene 26.31
    1,2-dimethoxyethane 77.86
    ethyl orthosilicate 41.19
    tributyl phosphate 31.79
    diacetone alcohol 67.6
    N,N-dimethylaniline 36.26
    acrylonitrile 25.48
    aniline 40.93
    1,3-propanediol 16.38
    bromobenzene 80.46
    dibromomethane 137.11
    1,1,2,2-tetrachloroethane 230.26
    2-methyl-cyclohexyl acetate 60.86
    tetrabutyl urea 44.24
    diisobutyl methanol 11.94
    2-phenylethanol 34.77
    styrene 25.27
    dioctyl adipate 57.22
    dimethyl sulfate 96.58
    ethyl butyrate 59.15
    methyl lactate 43.23
    butyl lactate 81.15
    diethyl carbonate 35.91
    propanediol butyl ether 51.55
    triethyl orthoformate 56.6
    p-tert-butyltoluene 15.4
    methyl 4-tert-butylbenzoate 105.67
    morpholine 113.6
    tert-butylamine 7.94
    n-dodecanol 10.74
    dimethoxymethane 65.42
    ethylene carbonate 113.85
    cyrene 87.91
    2-ethoxyethyl acetate 153.19
    2-ethylhexyl acetate 53.48
    1,2,4-trichlorobenzene 111.57
    4-methylpyridine 90.22
    dibutyl ether 38.26
    2,6-dimethyl-4-heptanol 11.94
    DEF 104.88
    dimethyl isosorbide 145.36
    tetrachloroethylene 149.47
    eugenol 78.54
    triacetin 142.2
    span 80 67.07
    1,4-butanediol 8.09
    1,1-dichloroethane 89.78
    2-methyl-1-pentanol 24.18
    methyl formate 29.75
    2-methyl-1-butanol 24.95
    n-decane 4.25
    butyronitrile 22.87
    3,7-dimethyl-1-octanol 24.18
    1-chlorooctane 23.83
    1-chlorotetradecane 6.51
    n-nonane 3.45
    undecane 2.52
    tert-butylcyclohexane 3.98
    cyclooctane 3.73
    cyclopentanol 45.66
    tetrahydropyran 107.33
    tert-amyl methyl ether 42.36
    2,5,8-trioxanonane 112.16
    1-hexene 11.11
    2-isopropoxyethanol 42.35
    2,2,2-trifluoroethanol 44.28
    methyl butyrate 79.26

    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