(4R,4aS,6aR,6aS,6bR,9S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

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  • Identifiers

    CAS number
    561-47-7

    Molecular formula
    C35H52O6

    SMILES
    C/C=C(\C)/C(=O)O[C@@H]1CC(C[C@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)C)C(=O)O)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 76.0%
    Amber 44.37%
    Cedar 43.93%
    Dry 40.18%
    Balsamic 38.38%
    Herbal 31.81%
    Camphoreous 29.39%
    Pine 29.32%
    Spicy 29.06%
    Vetiver 28.71%

     

    Flavor
    Bitter 57.37%
    Woody 38.64%
    Camphor 28.85%
    Balsam 25.17%
    Herbal 24.22%
    Pine 24.0%
    Ripe apricot 21.94%
    Minty 21.89%
    Cedarleaf 21.65%
    Red fruit 21.38%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.1

    pKa est.
    5.49 (weak acid)

    Molecular weight
    568.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    230°C

    Flash point

    • 277.04 ˚C est.

  • Synonyms

    • (4R,4aS,6aR,6aS,6bR,9S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
    • 561-47-7
    • Olean-12-en-28-oic acid, 22beta,24-dihydroxy-3-oxo-, 22-(2-methylcrotonate), (Z)-
    • 23-Hydroxy-22beta(Z)-((2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-4beta-olean-12-en-28-oic acid
    • Crotonic acid, 2-methyl-, 22-ester with 22beta,24-dihydroxy-3-oxoolean-12-en-28-oic acid, (Z)-
    • Olean-12-en-28-oic acid, 23-hydroxy-22-(((2Z)-2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-, (4beta,22beta)-
    • 561-47-7

  • Applications

    Chemical name: (4R,4aS,6aR,6aS,6bR,9S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid; CAS: 561-47-7. In real-world use, the compound is primarily as a building block and intermediate for pharmaceutical synthesis and for complex terpenoid derivatives; it may also be used in the fragrance and cosmetics industries as a fragrance precursor or ingredient for perfumes and personal care products, and may be evaluated as an intermediate in industrial chemical manufacturing as a chiral building block for synthetic transformations; all applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 39.7
    methanol 34.53
    isopropanol 28.33
    water 0.01
    ethyl acetate 26.65
    n-propanol 59.12
    acetone 26.36
    n-butanol 39.88
    acetonitrile 6.11
    DMF 242.93
    toluene 24.74
    isobutanol 29.26
    1,4-dioxane 111.64
    methyl acetate 23.33
    THF 257.51
    2-butanone 42.24
    n-pentanol 25.34
    sec-butanol 26.86
    n-hexane 0.86
    ethylene glycol 4.02
    NMP 238.33
    cyclohexane 1.24
    DMSO 64.74
    n-butyl acetate 14.14
    n-octanol 5.54
    chloroform 98.39
    n-propyl acetate 12.23
    acetic acid 36.41
    dichloromethane 59.8
    cyclohexanone 69.07
    propylene glycol 16.95
    isopropyl acetate 17.99
    DMAc 182.54
    2-ethoxyethanol 64.66
    isopentanol 19.99
    n-heptane 0.55
    ethyl formate 15.75
    1,2-dichloroethane 32.43
    n-hexanol 21.56
    2-methoxyethanol 123.98
    isobutyl acetate 8.15
    tetrachloromethane 8.54
    n-pentyl acetate 15.61
    transcutol 78.57
    n-heptanol 11.32
    ethylbenzene 7.89
    MIBK 16.25
    2-propoxyethanol 109.47
    tert-butanol 16.03
    MTBE 15.51
    2-butoxyethanol 46.73
    propionic acid 29.68
    o-xylene 11.1
    formic acid 14.9
    diethyl ether 27.72
    m-xylene 12.17
    p-xylene 6.94
    chlorobenzene 20.1
    dimethyl carbonate 31.58
    n-octane 0.17
    formamide 19.41
    cyclopentanone 113.68
    2-pentanone 36.66
    anisole 20.77
    cyclopentyl methyl ether 63.7
    gamma-butyrolactone 113.3
    1-methoxy-2-propanol 128.6
    pyridine 86.75
    3-pentanone 29.77
    furfural 75.18
    n-dodecane 0.08
    diethylene glycol 46.22
    diisopropyl ether 4.15
    tert-amyl alcohol 16.33
    acetylacetone 32.91
    n-hexadecane 0.1
    acetophenone 20.5
    methyl propionate 45.52
    isopentyl acetate 12.17
    trichloroethylene 90.42
    n-nonanol 6.27
    cyclohexanol 24.34
    benzyl alcohol 28.37
    2-ethylhexanol 7.04
    isooctanol 7.38
    dipropyl ether 11.06
    1,2-dichlorobenzene 17.32
    ethyl lactate 13.3
    propylene carbonate 36.86
    n-methylformamide 70.15
    2-pentanol 18.53
    n-pentane 1.2
    1-propoxy-2-propanol 55.23
    1-methoxy-2-propyl acetate 39.58
    2-(2-methoxypropoxy) propanol 24.52
    mesitylene 4.7
    ε-caprolactone 71.47
    p-cymene 3.12
    epichlorohydrin 148.24
    1,1,1-trichloroethane 21.85
    2-aminoethanol 24.17
    morpholine-4-carbaldehyde 228.55
    sulfolane 130.73
    2,2,4-trimethylpentane 0.58
    2-methyltetrahydrofuran 81.34
    n-hexyl acetate 15.99
    isooctane 0.38
    2-(2-butoxyethoxy)ethanol 37.31
    sec-butyl acetate 9.2
    tert-butyl acetate 16.93
    decalin 0.73
    glycerin 28.34
    diglyme 66.35
    acrylic acid 29.53
    isopropyl myristate 3.48
    n-butyric acid 44.9
    acetyl acetate 15.0
    di(2-ethylhexyl) phthalate 7.53
    ethyl propionate 13.61
    nitromethane 46.93
    1,2-diethoxyethane 18.14
    benzonitrile 14.06
    trioctyl phosphate 4.58
    1-bromopropane 20.11
    gamma-valerolactone 204.58
    n-decanol 3.08
    triethyl phosphate 6.12
    4-methyl-2-pentanol 7.89
    propionitrile 13.36
    vinylene carbonate 37.7
    1,1,2-trichlorotrifluoroethane 99.94
    DMS 17.82
    cumene 3.99
    2-octanol 4.73
    2-hexanone 17.01
    octyl acetate 6.17
    limonene 4.71
    1,2-dimethoxyethane 68.06
    ethyl orthosilicate 6.49
    tributyl phosphate 4.2
    diacetone alcohol 30.58
    N,N-dimethylaniline 15.97
    acrylonitrile 19.48
    aniline 36.45
    1,3-propanediol 44.74
    bromobenzene 19.2
    dibromomethane 35.41
    1,1,2,2-tetrachloroethane 70.6
    2-methyl-cyclohexyl acetate 10.37
    tetrabutyl urea 7.39
    diisobutyl methanol 3.05
    2-phenylethanol 26.05
    styrene 9.26
    dioctyl adipate 7.97
    dimethyl sulfate 50.75
    ethyl butyrate 10.3
    methyl lactate 41.3
    butyl lactate 18.63
    diethyl carbonate 5.67
    propanediol butyl ether 33.35
    triethyl orthoformate 10.1
    p-tert-butyltoluene 3.25
    methyl 4-tert-butylbenzoate 23.4
    morpholine 197.32
    tert-butylamine 6.18
    n-dodecanol 1.56
    dimethoxymethane 158.55
    ethylene carbonate 28.84
    cyrene 46.14
    2-ethoxyethyl acetate 29.37
    2-ethylhexyl acetate 9.51
    1,2,4-trichlorobenzene 27.77
    4-methylpyridine 61.2
    dibutyl ether 3.67
    2,6-dimethyl-4-heptanol 3.05
    DEF 63.49
    dimethyl isosorbide 47.0
    tetrachloroethylene 44.87
    eugenol 23.23
    triacetin 19.17
    span 80 25.96
    1,4-butanediol 13.19
    1,1-dichloroethane 26.7
    2-methyl-1-pentanol 14.47
    methyl formate 35.86
    2-methyl-1-butanol 23.88
    n-decane 0.24
    butyronitrile 13.0
    3,7-dimethyl-1-octanol 4.49
    1-chlorooctane 1.83
    1-chlorotetradecane 0.4
    n-nonane 0.21
    undecane 0.13
    tert-butylcyclohexane 0.6
    cyclooctane 0.51
    cyclopentanol 42.13
    tetrahydropyran 77.57
    tert-amyl methyl ether 14.93
    2,5,8-trioxanonane 33.41
    1-hexene 4.47
    2-isopropoxyethanol 33.96
    2,2,2-trifluoroethanol 12.86
    methyl butyrate 17.18

    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