3-epi-alpha-Amyrin

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  • Identifiers

    CAS number
    5937-48-4

    Molecular formula
    C30H50O

    SMILES
    C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 89.24%
    Amber 56.75%
    Dry 54.13%
    Cedar 46.61%
    Sandalwood 45.62%
    Sweet 44.51%
    Musk 40.48%
    Spicy 39.47%
    Balsamic 36.89%
    Vetiver 35.83%

     

    Flavor
    Woody 71.43%
    Sweet 64.14%
    Camphor 53.2%
    Pine 51.39%
    Earthy 46.13%
    Dry 45.8%
    Balsam 42.54%
    Fresh 37.37%
    Herbal 35.6%
    Medical 34.83%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.0

    pKa est.
    7.33 (neutral)

    Molecular weight
    426.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    486°C

    Flash point

    • 222.16 ˚C est.

  • Synonyms

    • 3-epi-alpha-Amyrin
    • 5937-48-4
    • DTXSID401317410
    • RefChem:1067697
    • DTXCID101747222
    • 3-Epi-?-amyrin
    • (3R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
    • 3-epi-I+/--Amyrin
    • Urs-12-en-3alpha-ol
    • CHEMBL461182
    • SCHEMBL1696467
    • 5937-48-4

  • Applications

    3-epi-alpha-Amyrin (CAS 5937-48-4) is a pentacyclic triterpene primarily used as a biobased building block for the synthesis of other triterpenoid derivatives and related natural-product compounds. In practice, it is commonly employed as an intermediate in industrial chemical synthesis; it may also serve as a bio-based component in cosmetics and personal care formulations; it can function as a fragrance component or fixative in perfumery; and it can act as a bio-based additive or processing aid in coatings, inks, and polymer formulations, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.37
    methanol 1.44
    isopropanol 3.39
    water 0.01
    ethyl acetate 6.4
    n-propanol 5.64
    acetone 5.78
    n-butanol 7.72
    acetonitrile 1.31
    DMF 10.69
    toluene 15.37
    isobutanol 5.26
    1,4-dioxane 16.71
    methyl acetate 3.84
    THF 26.36
    2-butanone 8.1
    n-pentanol 5.88
    sec-butanol 3.22
    n-hexane 0.88
    ethylene glycol 0.28
    NMP 16.33
    cyclohexane 0.96
    DMSO 3.24
    n-butyl acetate 9.67
    n-octanol 6.34
    chloroform 17.19
    n-propyl acetate 5.75
    acetic acid 2.21
    dichloromethane 9.28
    cyclohexanone 15.47
    propylene glycol 0.66
    isopropyl acetate 8.69
    DMAc 16.49
    2-ethoxyethanol 7.31
    isopentanol 7.83
    n-heptane 1.15
    ethyl formate 2.02
    1,2-dichloroethane 6.53
    n-hexanol 8.25
    2-methoxyethanol 7.08
    isobutyl acetate 7.91
    tetrachloromethane 4.12
    n-pentyl acetate 15.12
    transcutol 32.68
    n-heptanol 10.19
    ethylbenzene 7.58
    MIBK 10.69
    2-propoxyethanol 21.06
    tert-butanol 3.81
    MTBE 6.83
    2-butoxyethanol 21.67
    propionic acid 2.49
    o-xylene 8.75
    formic acid 0.59
    diethyl ether 8.56
    m-xylene 12.53
    p-xylene 8.16
    chlorobenzene 10.66
    dimethyl carbonate 4.0
    n-octane 0.41
    formamide 0.95
    cyclopentanone 16.44
    2-pentanone 9.88
    anisole 15.41
    cyclopentyl methyl ether 14.93
    gamma-butyrolactone 11.1
    1-methoxy-2-propanol 10.83
    pyridine 17.43
    3-pentanone 8.74
    furfural 10.85
    n-dodecane 0.19
    diethylene glycol 6.02
    diisopropyl ether 4.72
    tert-amyl alcohol 3.5
    acetylacetone 11.17
    n-hexadecane 0.24
    acetophenone 12.37
    methyl propionate 7.02
    isopentyl acetate 14.21
    trichloroethylene 15.38
    n-nonanol 8.13
    cyclohexanol 5.35
    benzyl alcohol 8.71
    2-ethylhexanol 7.31
    isooctanol 9.77
    dipropyl ether 11.12
    1,2-dichlorobenzene 10.49
    ethyl lactate 3.65
    propylene carbonate 6.26
    n-methylformamide 2.48
    2-pentanol 5.02
    n-pentane 0.99
    1-propoxy-2-propanol 19.19
    1-methoxy-2-propyl acetate 19.99
    2-(2-methoxypropoxy) propanol 17.12
    mesitylene 7.53
    ε-caprolactone 13.61
    p-cymene 7.34
    epichlorohydrin 13.96
    1,1,1-trichloroethane 8.3
    2-aminoethanol 1.3
    morpholine-4-carbaldehyde 21.56
    sulfolane 11.76
    2,2,4-trimethylpentane 0.78
    2-methyltetrahydrofuran 12.07
    n-hexyl acetate 15.28
    isooctane 0.91
    2-(2-butoxyethoxy)ethanol 23.27
    sec-butyl acetate 6.48
    tert-butyl acetate 12.25
    decalin 1.13
    glycerin 1.37
    diglyme 36.86
    acrylic acid 2.0
    isopropyl myristate 6.14
    n-butyric acid 5.89
    acetyl acetate 5.39
    di(2-ethylhexyl) phthalate 8.99
    ethyl propionate 6.25
    nitromethane 3.44
    1,2-diethoxyethane 13.56
    benzonitrile 7.15
    trioctyl phosphate 5.84
    1-bromopropane 5.52
    gamma-valerolactone 26.53
    n-decanol 4.69
    triethyl phosphate 6.56
    4-methyl-2-pentanol 5.36
    propionitrile 3.39
    vinylene carbonate 6.43
    1,1,2-trichlorotrifluoroethane 8.97
    DMS 9.29
    cumene 6.03
    2-octanol 5.47
    2-hexanone 8.19
    octyl acetate 7.3
    limonene 7.07
    1,2-dimethoxyethane 14.15
    ethyl orthosilicate 8.29
    tributyl phosphate 5.04
    diacetone alcohol 10.95
    N,N-dimethylaniline 14.02
    acrylonitrile 3.1
    aniline 10.67
    1,3-propanediol 3.3
    bromobenzene 13.17
    dibromomethane 7.1
    1,1,2,2-tetrachloroethane 12.46
    2-methyl-cyclohexyl acetate 12.07
    tetrabutyl urea 7.92
    diisobutyl methanol 6.09
    2-phenylethanol 14.43
    styrene 7.79
    dioctyl adipate 9.53
    dimethyl sulfate 5.63
    ethyl butyrate 8.91
    methyl lactate 3.56
    butyl lactate 11.58
    diethyl carbonate 5.36
    propanediol butyl ether 12.06
    triethyl orthoformate 11.41
    p-tert-butyltoluene 7.92
    methyl 4-tert-butylbenzoate 22.73
    morpholine 17.92
    tert-butylamine 3.24
    n-dodecanol 2.67
    dimethoxymethane 14.05
    ethylene carbonate 5.55
    cyrene 14.5
    2-ethoxyethyl acetate 20.73
    2-ethylhexyl acetate 12.3
    1,2,4-trichlorobenzene 14.34
    4-methylpyridine 16.58
    dibutyl ether 5.69
    2,6-dimethyl-4-heptanol 6.09
    DEF 10.28
    dimethyl isosorbide 29.35
    tetrachloroethylene 8.93
    eugenol 21.52
    triacetin 14.41
    span 80 14.85
    1,4-butanediol 1.44
    1,1-dichloroethane 5.98
    2-methyl-1-pentanol 6.39
    methyl formate 1.73
    2-methyl-1-butanol 6.61
    n-decane 0.57
    butyronitrile 4.28
    3,7-dimethyl-1-octanol 6.7
    1-chlorooctane 3.15
    1-chlorotetradecane 0.8
    n-nonane 0.47
    undecane 0.3
    tert-butylcyclohexane 1.24
    cyclooctane 0.66
    cyclopentanol 4.21
    tetrahydropyran 14.82
    tert-amyl methyl ether 5.87
    2,5,8-trioxanonane 23.53
    1-hexene 3.03
    2-isopropoxyethanol 7.48
    2,2,2-trifluoroethanol 1.19
    methyl butyrate 6.45

    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