Methyl Betulinate

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  • Identifiers

    CAS number
    2259-06-5

    Molecular formula
    C31H50O3

    SMILES
    CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Woody 88.23%
    Amber 55.7%
    Cedar 51.58%
    Dry 50.53%
    Sandalwood 48.3%
    Balsamic 40.76%
    Vetiver 40.26%
    Sweet 39.8%
    Musk 37.34%
    Camphoreous 35.15%

     

    Flavor
    Woody 69.46%
    Pine 46.51%
    Camphor 45.63%
    Balsam 44.66%
    Herbal 41.86%
    Sweet 41.53%
    Wood 33.67%
    Earthy 31.85%
    Dry 29.75%
    Spicy 29.3%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.5

    pKa est.
    6.86 (neutral)

    Molecular weight
    470.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    468°C

    Flash point

    • 225.82 ˚C est.

  • Synonyms

    • METHYL BETULINATE
    • 2259-06-5
    • methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
    • Lup-20(29)-en-28-oic acid, 3-hydroxy-, methyl ester, (3beta)-
    • methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysene-3a-carboxylate
    • RefChem:1089547
    • 218-857-6
    • Betulinic acid methyl ester
    • betulinic acid methylester
    • CHEMBL295602
    • MFCD00017379
    • NSC152532
    • methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
    • methyl betuliate
    • Methyl 3-hydroxylup-20(29)-en-28-oate
    • 28-O-Methylbetulinic Acid
    • orb1684733
    • SCHEMBL2421615
    • Lup-20(29)-en-28-oic acid, 3-hydroxy-, methyl ester, (3.beta.)-
    • CHEBI:184030
    • HY-N6587
    • EINECS 218-857-6
    • BDBM50240501
    • AKOS027381477
    • FB66104
    • NSC 152532
    • (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
    • CS-0034288
    • NS00049164
    • Methyl 3beta-Hydroxylup-20(29)-en-28-oate
    • (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
    • (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-Hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-icosahydro-cyclopenta[a]chrysene-3a-carboxylic acid methyl ester
    • 2259-06-5

  • Applications

    Methyl betulinate (CAS 2259-06-5) is primarily used as a fragrance ingredient and fixative in perfumery, helping to impart woody, birch-derived notes and extend scent longevity in formulated products. It is commonly evaluated as an intermediate or specialty monomer in organic synthesis and may serve as a precursor for aroma-related compounds in cosmetics and personal care formulations. The substance can be incorporated as an additive in coatings, inks and plastics where a natural or balsamic aroma is desirable, and it may find applications in certain household products and industrial manufacturing contexts that require a fragrance component. Its use is dependent on local regulations and formulation safety limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.83
    methanol 10.41
    isopropanol 20.31
    water 0.04
    ethyl acetate 15.04
    n-propanol 27.49
    acetone 16.57
    n-butanol 25.69
    acetonitrile 8.32
    DMF 72.28
    toluene 26.74
    isobutanol 19.25
    1,4-dioxane 45.38
    methyl acetate 11.35
    THF 101.58
    2-butanone 18.87
    n-pentanol 14.94
    sec-butanol 11.39
    n-hexane 0.54
    ethylene glycol 2.65
    NMP 60.03
    cyclohexane 0.77
    DMSO 20.37
    n-butyl acetate 12.41
    n-octanol 6.42
    chloroform 60.22
    n-propyl acetate 9.38
    acetic acid 17.6
    dichloromethane 28.61
    cyclohexanone 34.8
    propylene glycol 6.08
    isopropyl acetate 17.37
    DMAc 53.72
    2-ethoxyethanol 27.18
    isopentanol 18.52
    n-heptane 0.51
    ethyl formate 6.26
    1,2-dichloroethane 16.05
    n-hexanol 16.2
    2-methoxyethanol 42.14
    isobutyl acetate 9.98
    tetrachloromethane 8.45
    n-pentyl acetate 17.72
    transcutol 58.45
    n-heptanol 12.69
    ethylbenzene 8.22
    MIBK 17.77
    2-propoxyethanol 68.11
    tert-butanol 14.73
    MTBE 10.23
    2-butoxyethanol 40.02
    propionic acid 12.73
    o-xylene 11.29
    formic acid 6.18
    diethyl ether 16.19
    m-xylene 16.8
    p-xylene 8.58
    chlorobenzene 22.69
    dimethyl carbonate 16.88
    n-octane 0.18
    formamide 8.76
    cyclopentanone 49.75
    2-pentanone 21.22
    anisole 22.28
    cyclopentyl methyl ether 31.86
    gamma-butyrolactone 45.76
    1-methoxy-2-propanol 58.47
    pyridine 51.13
    3-pentanone 16.07
    furfural 42.99
    n-dodecane 0.08
    diethylene glycol 31.32
    diisopropyl ether 4.62
    tert-amyl alcohol 7.98
    acetylacetone 27.08
    n-hexadecane 0.1
    acetophenone 20.24
    methyl propionate 19.6
    isopentyl acetate 16.48
    trichloroethylene 50.59
    n-nonanol 7.58
    cyclohexanol 13.44
    benzyl alcohol 21.67
    2-ethylhexanol 7.57
    isooctanol 10.29
    dipropyl ether 10.23
    1,2-dichlorobenzene 20.53
    ethyl lactate 10.24
    propylene carbonate 21.48
    n-methylformamide 19.81
    2-pentanol 12.36
    n-pentane 0.77
    1-propoxy-2-propanol 44.28
    1-methoxy-2-propyl acetate 37.11
    2-(2-methoxypropoxy) propanol 23.8
    mesitylene 7.36
    ε-caprolactone 31.82
    p-cymene 5.0
    epichlorohydrin 53.88
    1,1,1-trichloroethane 19.05
    2-aminoethanol 11.02
    morpholine-4-carbaldehyde 75.41
    sulfolane 50.7
    2,2,4-trimethylpentane 0.51
    2-methyltetrahydrofuran 29.35
    n-hexyl acetate 17.61
    isooctane 0.51
    2-(2-butoxyethoxy)ethanol 33.26
    sec-butyl acetate 8.71
    tert-butyl acetate 20.73
    decalin 0.69
    glycerin 12.39
    diglyme 59.48
    acrylic acid 13.22
    isopropyl myristate 5.25
    n-butyric acid 23.41
    acetyl acetate 14.26
    di(2-ethylhexyl) phthalate 10.8
    ethyl propionate 10.83
    nitromethane 24.03
    1,2-diethoxyethane 15.66
    benzonitrile 17.17
    trioctyl phosphate 6.66
    1-bromopropane 9.53
    gamma-valerolactone 88.31
    n-decanol 3.96
    triethyl phosphate 8.03
    4-methyl-2-pentanol 9.2
    propionitrile 13.11
    vinylene carbonate 24.08
    1,1,2-trichlorotrifluoroethane 42.1
    DMS 17.1
    cumene 4.93
    2-octanol 5.73
    2-hexanone 11.86
    octyl acetate 7.48
    limonene 5.28
    1,2-dimethoxyethane 33.56
    ethyl orthosilicate 9.11
    tributyl phosphate 5.66
    diacetone alcohol 26.04
    N,N-dimethylaniline 16.18
    acrylonitrile 16.02
    aniline 28.57
    1,3-propanediol 22.29
    bromobenzene 23.38
    dibromomethane 18.4
    1,1,2,2-tetrachloroethane 39.18
    2-methyl-cyclohexyl acetate 13.53
    tetrabutyl urea 8.59
    diisobutyl methanol 5.06
    2-phenylethanol 27.44
    styrene 9.72
    dioctyl adipate 10.6
    dimethyl sulfate 26.63
    ethyl butyrate 11.01
    methyl lactate 18.29
    butyl lactate 19.99
    diethyl carbonate 7.09
    propanediol butyl ether 26.3
    triethyl orthoformate 12.6
    p-tert-butyltoluene 5.58
    methyl 4-tert-butylbenzoate 30.84
    morpholine 60.44
    tert-butylamine 7.49
    n-dodecanol 2.03
    dimethoxymethane 62.44
    ethylene carbonate 19.16
    cyrene 32.47
    2-ethoxyethyl acetate 28.07
    2-ethylhexyl acetate 11.85
    1,2,4-trichlorobenzene 29.7
    4-methylpyridine 42.67
    dibutyl ether 4.11
    2,6-dimethyl-4-heptanol 5.06
    DEF 24.06
    dimethyl isosorbide 45.34
    tetrachloroethylene 26.61
    eugenol 30.53
    triacetin 22.2
    span 80 21.92
    1,4-butanediol 7.68
    1,1-dichloroethane 16.21
    2-methyl-1-pentanol 10.61
    methyl formate 11.17
    2-methyl-1-butanol 15.45
    n-decane 0.26
    butyronitrile 13.16
    3,7-dimethyl-1-octanol 6.26
    1-chlorooctane 2.07
    1-chlorotetradecane 0.44
    n-nonane 0.21
    undecane 0.13
    tert-butylcyclohexane 0.63
    cyclooctane 0.42
    cyclopentanol 16.55
    tetrahydropyran 33.26
    tert-amyl methyl ether 8.22
    2,5,8-trioxanonane 32.94
    1-hexene 2.65
    2-isopropoxyethanol 20.15
    2,2,2-trifluoroethanol 9.12
    methyl butyrate 11.85

    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