Medicagenic acid

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  • Identifiers

    CAS number
    599-07-5

    Molecular formula
    C30H46O6

    SMILES
    C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 66.92%
    Balsamic 42.39%
    Amber 41.01%
    Dry 38.96%
    Cedar 38.65%
    Spicy 38.4%
    Odorless 32.98%
    Herbal 28.43%
    Camphoreous 27.86%
    Pine 27.24%

     

    Flavor
    Bitter 49.19%
    Woody 38.44%
    Camphor 31.67%
    Balsam 30.06%
    Pine 29.96%
    Herbal 25.81%
    Odorless 24.91%
    Minty 23.28%
    Patchouli 22.74%
    Fir 22.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.8

    pKa est.
    4.62 (weak acid)

    Molecular weight
    502.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    301°C

    Flash point

    • 297.1 ˚C est.

  • Synonyms

    • Medicagenic acid
    • 599-07-5
    • NSC-382024
    • (4S)-2beta,3beta-Dihydroxyolean-12-ene-23,28-dioic acid
    • 7X05537I17
    • DTXSID301032043
    • 2-beta,3-beta-Dihydroxyolean-12-ene-23,28-dioic acid
    • RefChem:925419
    • DTXCID201517048
    • Medicogenic acid
    • Castanogenin
    • MFCD02752364
    • NSC382024
    • (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
    • CHEMBL520726
    • medicagenicacid
    • Olean-12-ene-23,28-dioic acid, 2,3-dihydroxy-, (2.beta.,3.beta.,4.alpha.)-
    • CCRIS 6615
    • NSC 382024
    • Medicagensaure
    • NSC382025
    • NSC-382025
    • UNII-7X05537I17
    • Medicagenic acid (Standard)
    • orb1299160
    • SCHEMBL1050033
    • HY-N2472R
    • CHEBI:167977
    • HY-N2472
    • BDBM50531256
    • s3305
    • AKOS032946034
    • EBC-616384
    • FM65805
    • LMPR0106150034
    • (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid
    • AC-34519
    • DA-75392
    • MS-29340
    • NCI60_003635
    • CS-0022742
    • Q27268960
    • Olean-12-ene-23, 2,3-dihydroxy-, (2.beta.,3.beta.4.alpha.)-
    • 599-07-5

  • Applications

    Medicagenic acid, CAS 599-07-5, is a natural triterpenoid acid commonly used as a building block and semi-synthetic intermediate for derivatives in pharmaceutical research; it is studied as a potential bioactive motif in cosmetics and personal care formulations; it can serve as an analytical reference standard or target in phytochemical analyses; and it functions as a raw material precursor for the production of other plant-derived triterpenoid acids in industrial chemical synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.66
    methanol 29.47
    isopropanol 10.75
    water 0.0
    ethyl acetate 3.68
    n-propanol 20.17
    acetone 7.46
    n-butanol 9.48
    acetonitrile 1.5
    DMF 104.73
    toluene 2.85
    isobutanol 7.1
    1,4-dioxane 43.36
    methyl acetate 3.95
    THF 113.69
    2-butanone 8.71
    n-pentanol 6.59
    sec-butanol 5.31
    n-hexane 0.16
    ethylene glycol 2.8
    NMP 45.12
    cyclohexane 0.17
    DMSO 36.73
    n-butyl acetate 3.22
    n-octanol 1.94
    chloroform 9.18
    n-propyl acetate 2.35
    acetic acid 8.32
    dichloromethane 5.4
    cyclohexanone 12.88
    propylene glycol 7.93
    isopropyl acetate 3.0
    DMAc 45.05
    2-ethoxyethanol 27.47
    isopentanol 4.38
    n-heptane 0.11
    ethyl formate 3.17
    1,2-dichloroethane 3.88
    n-hexanol 6.0
    2-methoxyethanol 64.31
    isobutyl acetate 1.66
    tetrachloromethane 0.99
    n-pentyl acetate 4.62
    transcutol 23.92
    n-heptanol 4.14
    ethylbenzene 1.27
    MIBK 3.59
    2-propoxyethanol 49.75
    tert-butanol 5.0
    MTBE 3.36
    2-butoxyethanol 20.24
    propionic acid 4.65
    o-xylene 1.49
    formic acid 6.1
    diethyl ether 5.76
    m-xylene 1.72
    p-xylene 1.23
    chlorobenzene 1.88
    dimethyl carbonate 5.59
    n-octane 0.06
    formamide 8.12
    cyclopentanone 28.75
    2-pentanone 6.33
    anisole 4.47
    cyclopentyl methyl ether 13.23
    gamma-butyrolactone 23.75
    1-methoxy-2-propanol 48.58
    pyridine 19.22
    3-pentanone 4.25
    furfural 15.4
    n-dodecane 0.02
    diethylene glycol 26.76
    diisopropyl ether 0.88
    tert-amyl alcohol 3.46
    acetylacetone 7.52
    n-hexadecane 0.03
    acetophenone 4.05
    methyl propionate 6.53
    isopentyl acetate 3.03
    trichloroethylene 9.3
    n-nonanol 2.1
    cyclohexanol 3.79
    benzyl alcohol 6.94
    2-ethylhexanol 1.7
    isooctanol 2.56
    dipropyl ether 2.83
    1,2-dichlorobenzene 1.59
    ethyl lactate 2.96
    propylene carbonate 5.6
    n-methylformamide 26.2
    2-pentanol 3.01
    n-pentane 0.17
    1-propoxy-2-propanol 20.36
    1-methoxy-2-propyl acetate 10.41
    2-(2-methoxypropoxy) propanol 8.8
    mesitylene 0.87
    ε-caprolactone 10.73
    p-cymene 0.69
    epichlorohydrin 33.33
    1,1,1-trichloroethane 1.93
    2-aminoethanol 13.74
    morpholine-4-carbaldehyde 69.29
    sulfolane 30.36
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 17.72
    n-hexyl acetate 4.61
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 16.03
    sec-butyl acetate 1.54
    tert-butyl acetate 3.52
    decalin 0.12
    glycerin 13.63
    diglyme 27.0
    acrylic acid 5.08
    isopropyl myristate 0.93
    n-butyric acid 6.43
    acetyl acetate 1.99
    di(2-ethylhexyl) phthalate 2.3
    ethyl propionate 2.21
    nitromethane 11.6
    1,2-diethoxyethane 5.99
    benzonitrile 2.7
    trioctyl phosphate 1.56
    1-bromopropane 1.88
    gamma-valerolactone 56.29
    n-decanol 1.01
    triethyl phosphate 1.37
    4-methyl-2-pentanol 1.68
    propionitrile 2.41
    vinylene carbonate 6.17
    1,1,2-trichlorotrifluoroethane 21.88
    DMS 3.98
    cumene 0.77
    2-octanol 1.61
    2-hexanone 3.96
    octyl acetate 1.74
    limonene 0.91
    1,2-dimethoxyethane 29.62
    ethyl orthosilicate 1.54
    tributyl phosphate 1.18
    diacetone alcohol 7.49
    N,N-dimethylaniline 3.61
    acrylonitrile 3.85
    aniline 4.97
    1,3-propanediol 19.34
    bromobenzene 1.52
    dibromomethane 3.08
    1,1,2,2-tetrachloroethane 8.46
    2-methyl-cyclohexyl acetate 2.48
    tetrabutyl urea 2.21
    diisobutyl methanol 0.91
    2-phenylethanol 7.41
    styrene 1.31
    dioctyl adipate 1.96
    dimethyl sulfate 9.09
    ethyl butyrate 1.98
    methyl lactate 8.73
    butyl lactate 6.05
    diethyl carbonate 1.1
    propanediol butyl ether 15.21
    triethyl orthoformate 2.41
    p-tert-butyltoluene 0.75
    methyl 4-tert-butylbenzoate 6.31
    morpholine 76.39
    tert-butylamine 1.49
    n-dodecanol 0.49
    dimethoxymethane 61.7
    ethylene carbonate 4.77
    cyrene 13.16
    2-ethoxyethyl acetate 9.33
    2-ethylhexyl acetate 2.27
    1,2,4-trichlorobenzene 2.69
    4-methylpyridine 10.04
    dibutyl ether 0.98
    2,6-dimethyl-4-heptanol 0.91
    DEF 10.43
    dimethyl isosorbide 16.61
    tetrachloroethylene 6.14
    eugenol 7.77
    triacetin 4.58
    span 80 8.48
    1,4-butanediol 5.77
    1,1-dichloroethane 2.55
    2-methyl-1-pentanol 3.13
    methyl formate 12.0
    2-methyl-1-butanol 4.46
    n-decane 0.07
    butyronitrile 2.42
    3,7-dimethyl-1-octanol 1.38
    1-chlorooctane 0.46
    1-chlorotetradecane 0.1
    n-nonane 0.06
    undecane 0.04
    tert-butylcyclohexane 0.11
    cyclooctane 0.08
    cyclopentanol 9.04
    tetrahydropyran 18.32
    tert-amyl methyl ether 2.69
    2,5,8-trioxanonane 13.6
    1-hexene 0.75
    2-isopropoxyethanol 11.98
    2,2,2-trifluoroethanol 2.23
    methyl butyrate 3.0

    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