Rotundic Acid

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  • Identifiers

    CAS number
    20137-37-5

    Molecular formula
    C30H48O5

    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]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O

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  • Odor profile

    Fragrance
    Woody 73.05%
    Balsamic 47.2%
    Amber 44.48%
    Cedar 40.61%
    Spicy 39.3%
    Dry 38.3%
    Camphoreous 36.68%
    Herbal 35.59%
    Sandalwood 34.96%
    Pine 33.39%

     

    Flavor
    Woody 43.25%
    Bitter 41.53%
    Pine 38.23%
    Balsam 36.06%
    Camphor 35.96%
    Herbal 35.84%
    Sweet 33.41%
    Earthy 30.86%
    Minty 29.72%
    Spicy 27.23%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    6.17 (neutral)

    Molecular weight
    488.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    125°C

    Flash point

    • 295.49 ˚C est.

  • Synonyms

    • Rotundic acid
    • 20137-37-5
    • Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, (3beta,4alpha)-
    • (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • DTXSID80173963
    • RefChem:930903
    • DTXCID3096454
    • Rutundic acid
    • CHEMBL1271052
    • MFCD13186912
    • I1exo1ic acid
    • (1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
    • Rotundicacid
    • (3beta,4alpha)-3,19,23-Trihydroxyurs-12-en-28-oic acid
    • 22-Deoxyilexolic acid A
    • Rotundic acid (Standard)
    • 3beta,19,23-Trihydroxyurs-12-en-28-oic acid
    • orb1301339
    • SCHEMBL1045049
    • CHEBI:70684
    • HY-N2217R
    • HY-N2217
    • BDBM50391059
    • EBC-24062
    • MSK166866
    • s9514
    • AKOS032949054
    • FR73838
    • (1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
    • DA-77594
    • MS-29090
    • CS-0019536
    • 3ss,19a,23-Trihydroxyurs-12-en-28-oic acid
    • A879816
    • 3beta,19alpha,23-trihydroxyurs-12-en-28-oic acid
    • Q27139015
    • 20137-37-5

  • Applications

    Rotundic acid (CAS 20137-37-5) is a natural pentacyclic triterpenoid that is commonly used as an intermediate and structural scaffold for the semi-synthesis of triterpenoid derivatives. In industrial manufacturing, it is viewed as a scaffold for modifications to support structure-activity relationship (SAR) studies in pharmaceutical research and for specialized components in personal care product formulations. It also serves as a reference material for analytical work in natural product research and may be considered for niche applications in coatings and polymer materials, depending on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.57
    methanol 22.8
    isopropanol 6.97
    water 0.01
    ethyl acetate 2.4
    n-propanol 11.81
    acetone 5.63
    n-butanol 6.31
    acetonitrile 1.37
    DMF 65.28
    toluene 1.83
    isobutanol 4.83
    1,4-dioxane 24.57
    methyl acetate 2.72
    THF 51.76
    2-butanone 5.7
    n-pentanol 4.32
    sec-butanol 2.7
    n-hexane 0.09
    ethylene glycol 2.12
    NMP 22.98
    cyclohexane 0.1
    DMSO 23.02
    n-butyl acetate 2.5
    n-octanol 1.87
    chloroform 6.83
    n-propyl acetate 1.91
    acetic acid 5.41
    dichloromethane 3.92
    cyclohexanone 8.33
    propylene glycol 3.93
    isopropyl acetate 2.16
    DMAc 26.41
    2-ethoxyethanol 16.5
    isopentanol 3.32
    n-heptane 0.07
    ethyl formate 2.24
    1,2-dichloroethane 2.67
    n-hexanol 4.34
    2-methoxyethanol 35.92
    isobutyl acetate 1.52
    tetrachloromethane 0.9
    n-pentyl acetate 4.11
    transcutol 17.2
    n-heptanol 3.62
    ethylbenzene 0.96
    MIBK 2.81
    2-propoxyethanol 31.04
    tert-butanol 3.63
    MTBE 2.08
    2-butoxyethanol 16.3
    propionic acid 3.09
    o-xylene 1.03
    formic acid 4.49
    diethyl ether 2.98
    m-xylene 1.27
    p-xylene 1.03
    chlorobenzene 1.6
    dimethyl carbonate 3.66
    n-octane 0.04
    formamide 5.92
    cyclopentanone 15.91
    2-pentanone 4.14
    anisole 3.57
    cyclopentyl methyl ether 6.14
    gamma-butyrolactone 12.63
    1-methoxy-2-propanol 26.97
    pyridine 12.05
    3-pentanone 2.82
    furfural 10.35
    n-dodecane 0.02
    diethylene glycol 18.56
    diisopropyl ether 0.57
    tert-amyl alcohol 1.96
    acetylacetone 5.12
    n-hexadecane 0.02
    acetophenone 3.6
    methyl propionate 4.02
    isopentyl acetate 2.63
    trichloroethylene 6.43
    n-nonanol 2.06
    cyclohexanol 2.19
    benzyl alcohol 5.29
    2-ethylhexanol 1.37
    isooctanol 2.5
    dipropyl ether 1.95
    1,2-dichlorobenzene 1.5
    ethyl lactate 2.35
    propylene carbonate 3.65
    n-methylformamide 16.11
    2-pentanol 1.75
    n-pentane 0.09
    1-propoxy-2-propanol 14.33
    1-methoxy-2-propyl acetate 7.45
    2-(2-methoxypropoxy) propanol 7.85
    mesitylene 0.69
    ε-caprolactone 6.72
    p-cymene 0.62
    epichlorohydrin 17.79
    1,1,1-trichloroethane 1.57
    2-aminoethanol 8.91
    morpholine-4-carbaldehyde 39.97
    sulfolane 16.81
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 7.67
    n-hexyl acetate 4.03
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 12.79
    sec-butyl acetate 1.22
    tert-butyl acetate 2.65
    decalin 0.09
    glycerin 7.8
    diglyme 21.54
    acrylic acid 3.45
    isopropyl myristate 0.86
    n-butyric acid 4.41
    acetyl acetate 1.72
    di(2-ethylhexyl) phthalate 2.39
    ethyl propionate 1.69
    nitromethane 8.28
    1,2-diethoxyethane 4.28
    benzonitrile 2.56
    trioctyl phosphate 1.54
    1-bromopropane 1.15
    gamma-valerolactone 33.42
    n-decanol 0.96
    triethyl phosphate 1.24
    4-methyl-2-pentanol 1.27
    propionitrile 2.05
    vinylene carbonate 4.6
    1,1,2-trichlorotrifluoroethane 13.16
    DMS 3.37
    cumene 0.66
    2-octanol 1.42
    2-hexanone 3.0
    octyl acetate 1.52
    limonene 0.68
    1,2-dimethoxyethane 19.44
    ethyl orthosilicate 1.38
    tributyl phosphate 1.13
    diacetone alcohol 5.43
    N,N-dimethylaniline 2.86
    acrylonitrile 3.21
    aniline 3.46
    1,3-propanediol 12.93
    bromobenzene 1.28
    dibromomethane 2.18
    1,1,2,2-tetrachloroethane 5.55
    2-methyl-cyclohexyl acetate 2.23
    tetrabutyl urea 2.07
    diisobutyl methanol 0.78
    2-phenylethanol 6.1
    styrene 0.98
    dioctyl adipate 1.94
    dimethyl sulfate 5.87
    ethyl butyrate 1.68
    methyl lactate 5.42
    butyl lactate 5.34
    diethyl carbonate 1.05
    propanediol butyl ether 11.77
    triethyl orthoformate 2.09
    p-tert-butyltoluene 0.63
    methyl 4-tert-butylbenzoate 5.93
    morpholine 37.62
    tert-butylamine 1.12
    n-dodecanol 0.44
    dimethoxymethane 36.36
    ethylene carbonate 3.59
    cyrene 9.54
    2-ethoxyethyl acetate 7.98
    2-ethylhexyl acetate 1.89
    1,2,4-trichlorobenzene 2.4
    4-methylpyridine 6.75
    dibutyl ether 0.82
    2,6-dimethyl-4-heptanol 0.78
    DEF 5.94
    dimethyl isosorbide 12.49
    tetrachloroethylene 4.48
    eugenol 7.91
    triacetin 4.11
    span 80 6.89
    1,4-butanediol 4.3
    1,1-dichloroethane 1.79
    2-methyl-1-pentanol 2.25
    methyl formate 8.04
    2-methyl-1-butanol 2.94
    n-decane 0.06
    butyronitrile 2.0
    3,7-dimethyl-1-octanol 1.24
    1-chlorooctane 0.39
    1-chlorotetradecane 0.08
    n-nonane 0.05
    undecane 0.03
    tert-butylcyclohexane 0.08
    cyclooctane 0.05
    cyclopentanol 4.41
    tetrahydropyran 9.08
    tert-amyl methyl ether 1.45
    2,5,8-trioxanonane 11.91
    1-hexene 0.44
    2-isopropoxyethanol 7.57
    2,2,2-trifluoroethanol 1.91
    methyl butyrate 2.33

    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