(1alpha,3beta,4alpha,16beta,24S)-1,3,16,20,24-Pentahydroxy-24-(hydroxymethyl)-9,19-cyclolanostan-28-oic acid

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  • Identifiers

    CAS number
    301540-74-9

    Molecular formula
    C31H52O8

    SMILES
    CC(C)[C@@](CC[C@@](C)([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C)O)O)(CO)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 56.85%
    Odorless 44.12%
    Balsamic 38.8%
    Cooling 36.5%
    Sweet 36.17%
    Amber 35.61%
    Mint 33.31%
    Sandalwood 32.57%
    Dry 30.19%
    Camphoreous 27.6%

     

    Flavor
    Bitter 52.19%
    Odorless 35.57%
    Sweet 28.16%
    Fruity 26.28%
    Sweet-like 24.9%
    Mild 23.88%
    Cedarleaf 21.75%
    Fir 21.53%
    Clary 21.49%
    Woody 21.49%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    5.88 (weak acid)

    Molecular weight
    552.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    266°C

    Flash point

    • 258.33 ˚C est.

  • Synonyms

    • 301540-74-9
    • (1S,3S,4S,6S,7S,8R,11S,12S,14S,15R,16R)-15-((2S,5S)-2,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo(9.7.0.01,3.03,8.012,16)octadecane-7-carboxylic acid
    • (1S,3S,4S,6S,7S,8R,11S,12S,14S,15R,16R)-15-[(2S,5S)-2,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
    • RefChem:68302
    • (1alpha,3beta,4alpha,16beta,24S)-1,3,16,20,24-Pentahydroxy-24-(hydroxymethyl)-9,19-cyclolanostan-28-oic acid
    • DTXSID501118099
    • (1I+/-,3I(2),4I+/-,16I(2),24S)-1,3,16,20,24-Pentahydroxy-24-(hydroxymethyl)-9,19-cyclolanostan-28-oic acid
    • (24S)-1alpha,3beta,16beta,20,24-Pentahydroxy-24-(hydroxymethyl)-9beta-9,19-cyclolanostan-28-oic acid
    • 301540-74-9

  • Applications

    Applications of (1alpha,3beta,4alpha,16beta,24S)-1,3,16,20,24-Pentahydroxy-24-(hydroxymethyl)-9,19-cyclolanostan-28-oic acid (CAS 301540-74-9) are primarily as an intermediate and building block in the synthesis of complex triterpenoid derivatives for pharmaceutical research; it is also evaluated as a precursor for cosmetic ingredients and skin-care actives derived from natural triterpenes; in polymer and materials science it can serve as a starting material for functionalized triterpenoid derivatives used in specialty polymers; it may act as a potential functional additive in coatings and inks; and it remains a focus in academic and industrial research as a scaffold for structure-activity studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.37
    methanol 46.95
    isopropanol 2.95
    water 0.07
    ethyl acetate 2.27
    n-propanol 5.7
    acetone 7.53
    n-butanol 2.46
    acetonitrile 1.61
    DMF 52.65
    toluene 0.46
    isobutanol 1.93
    1,4-dioxane 13.75
    methyl acetate 2.65
    THF 43.93
    2-butanone 4.28
    n-pentanol 1.8
    sec-butanol 1.31
    n-hexane 0.06
    ethylene glycol 8.7
    NMP 33.42
    cyclohexane 0.05
    DMSO 68.29
    n-butyl acetate 1.62
    n-octanol 0.94
    chloroform 3.53
    n-propyl acetate 1.33
    acetic acid 18.82
    dichloromethane 3.26
    cyclohexanone 5.92
    propylene glycol 8.63
    isopropyl acetate 1.5
    DMAc 29.76
    2-ethoxyethanol 16.11
    isopentanol 1.28
    n-heptane 0.05
    ethyl formate 2.99
    1,2-dichloroethane 2.01
    n-hexanol 1.79
    2-methoxyethanol 42.9
    isobutyl acetate 0.84
    tetrachloromethane 0.52
    n-pentyl acetate 2.16
    transcutol 16.36
    n-heptanol 1.66
    ethylbenzene 0.28
    MIBK 1.9
    2-propoxyethanol 21.81
    tert-butanol 1.6
    MTBE 1.01
    2-butoxyethanol 11.04
    propionic acid 4.41
    o-xylene 0.28
    formic acid 25.62
    diethyl ether 2.16
    m-xylene 0.31
    p-xylene 0.26
    chlorobenzene 0.54
    dimethyl carbonate 3.98
    n-octane 0.03
    formamide 24.88
    cyclopentanone 16.18
    2-pentanone 3.15
    anisole 1.33
    cyclopentyl methyl ether 3.86
    gamma-butyrolactone 18.95
    1-methoxy-2-propanol 23.05
    pyridine 5.88
    3-pentanone 2.1
    furfural 12.66
    n-dodecane 0.01
    diethylene glycol 23.9
    diisopropyl ether 0.32
    tert-amyl alcohol 1.08
    acetylacetone 5.87
    n-hexadecane 0.02
    acetophenone 1.81
    methyl propionate 3.69
    isopentyl acetate 1.45
    trichloroethylene 4.43
    n-nonanol 0.99
    cyclohexanol 0.98
    benzyl alcohol 2.29
    2-ethylhexanol 0.6
    isooctanol 1.04
    dipropyl ether 1.19
    1,2-dichlorobenzene 0.55
    ethyl lactate 2.35
    propylene carbonate 4.8
    n-methylformamide 23.42
    2-pentanol 0.85
    n-pentane 0.06
    1-propoxy-2-propanol 8.66
    1-methoxy-2-propyl acetate 5.72
    2-(2-methoxypropoxy) propanol 5.72
    mesitylene 0.17
    ε-caprolactone 5.85
    p-cymene 0.21
    epichlorohydrin 18.48
    1,1,1-trichloroethane 0.8
    2-aminoethanol 15.77
    morpholine-4-carbaldehyde 37.83
    sulfolane 30.83
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 5.59
    n-hexyl acetate 2.22
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 9.09
    sec-butyl acetate 0.7
    tert-butyl acetate 1.8
    decalin 0.04
    glycerin 22.89
    diglyme 17.3
    acrylic acid 7.21
    isopropyl myristate 0.46
    n-butyric acid 4.36
    acetyl acetate 1.91
    di(2-ethylhexyl) phthalate 1.2
    ethyl propionate 1.31
    nitromethane 22.34
    1,2-diethoxyethane 3.0
    benzonitrile 1.02
    trioctyl phosphate 0.81
    1-bromopropane 0.69
    gamma-valerolactone 38.75
    n-decanol 0.5
    triethyl phosphate 0.83
    4-methyl-2-pentanol 0.57
    propionitrile 1.35
    vinylene carbonate 4.94
    1,1,2-trichlorotrifluoroethane 21.08
    DMS 2.34
    cumene 0.2
    2-octanol 0.64
    2-hexanone 1.73
    octyl acetate 0.9
    limonene 0.31
    1,2-dimethoxyethane 15.09
    ethyl orthosilicate 0.77
    tributyl phosphate 0.66
    diacetone alcohol 5.0
    N,N-dimethylaniline 1.03
    acrylonitrile 2.77
    aniline 1.31
    1,3-propanediol 14.08
    bromobenzene 0.38
    dibromomethane 1.62
    1,1,2,2-tetrachloroethane 3.21
    2-methyl-cyclohexyl acetate 1.25
    tetrabutyl urea 1.16
    diisobutyl methanol 0.33
    2-phenylethanol 2.74
    styrene 0.28
    dioctyl adipate 1.04
    dimethyl sulfate 9.57
    ethyl butyrate 1.1
    methyl lactate 7.34
    butyl lactate 3.22
    diethyl carbonate 0.72
    propanediol butyl ether 8.89
    triethyl orthoformate 1.17
    p-tert-butyltoluene 0.21
    methyl 4-tert-butylbenzoate 3.56
    morpholine 19.67
    tert-butylamine 0.43
    n-dodecanol 0.26
    dimethoxymethane 30.23
    ethylene carbonate 3.53
    cyrene 10.21
    2-ethoxyethyl acetate 5.82
    2-ethylhexyl acetate 0.97
    1,2,4-trichlorobenzene 0.79
    4-methylpyridine 2.7
    dibutyl ether 0.49
    2,6-dimethyl-4-heptanol 0.33
    DEF 4.79
    dimethyl isosorbide 10.33
    tetrachloroethylene 2.9
    eugenol 4.82
    triacetin 3.67
    span 80 5.3
    1,4-butanediol 4.35
    1,1-dichloroethane 0.96
    2-methyl-1-pentanol 0.97
    methyl formate 14.38
    2-methyl-1-butanol 1.24
    n-decane 0.04
    butyronitrile 1.12
    3,7-dimethyl-1-octanol 0.57
    1-chlorooctane 0.22
    1-chlorotetradecane 0.06
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.03
    cyclooctane 0.03
    cyclopentanol 2.59
    tetrahydropyran 4.21
    tert-amyl methyl ether 0.9
    2,5,8-trioxanonane 9.69
    1-hexene 0.22
    2-isopropoxyethanol 6.29
    2,2,2-trifluoroethanol 7.0
    methyl butyrate 1.78

    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