1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydro-8a-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-6-oxo-, (1R-(1alpha,4abeta,4balpha,8aalpha,10aalpha))-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    130252-62-9

    Molecular formula
    C20H30O4

    SMILES
    CC(C)C1=C[C@]2(CC[C@@H]3[C@@]([C@H]2CC1=O)(CCC[C@@]3(C)C(=O)O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 47.33%
    Mint 45.84%
    Herbal 42.14%
    Cooling 41.92%
    Spicy 37.63%
    Camphoreous 34.7%
    Odorless 34.19%
    Balsamic 27.48%
    Pine 27.01%
    Fresh 25.33%

     

    Flavor
    Bitter 61.15%
    Minty 31.02%
    Cedarleaf 22.33%
    Leaves 21.17%
    Ripe apricot 20.87%
    Lovage 20.55%
    Red fruit 20.41%
    Basil 20.33%
    Parsley 19.58%
    Fenugreek 19.55%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.78 (neutral)

    Molecular weight
    334.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    525°C

    Flash point

    • 254.35 ˚C est.

  • Synonyms

    • 130252-62-9
    • 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydro-8a-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-6-oxo-, (1R-(1alpha,4abeta,4balpha,8aalpha,10aalpha))-
    • 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydro-8a-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-6-oxo-, [1R-(1alpha,4abeta,4balpha,8aalpha,10aalpha)]-
    • RefChem:233009
    • (1R,4aS,4bR,8aS,10aR)-8a-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
    • CHEMBL3797727
    • DTXSID501100232
    • 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydro-8a-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-6-oxo-, [1R-(1I+/-,4aI(2),4bI+/-,8aI+/-,10aI+/-)]-
    • 130252-62-9

  • Applications

    CAS 130252-62-9 corresponds to the compound 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydro-8a-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-6-oxo-, (1R-(1alpha,4abeta,4balpha,8aalpha,10aalpha))-; in industrial and pharmaceutical contexts, it is primarily valued as a chiral building block and synthetic intermediate for steroid-like scaffolds, enabling derivatization to amides, esters and other derivatives. It is commonly evaluated as a starting point for SAR-focused libraries and as a reference material in analytical methods for related phenanthrene/steroid compounds. In research and development, it may serve as a tool compound for medicinal chemistry studies and as a constrained hydrophobic core for structure-activity exploration, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 69.41
    methanol 104.5
    isopropanol 61.25
    water 0.17
    ethyl acetate 19.53
    n-propanol 65.32
    acetone 40.59
    n-butanol 42.34
    acetonitrile 17.43
    DMF 207.13
    toluene 17.26
    isobutanol 32.57
    1,4-dioxane 100.47
    methyl acetate 19.03
    THF 263.26
    2-butanone 31.49
    n-pentanol 18.62
    sec-butanol 18.39
    n-hexane 0.45
    ethylene glycol 14.36
    NMP 57.39
    cyclohexane 0.96
    DMSO 133.78
    n-butyl acetate 19.94
    n-octanol 7.96
    chloroform 57.13
    n-propyl acetate 11.82
    acetic acid 29.65
    dichloromethane 35.31
    cyclohexanone 48.28
    propylene glycol 15.68
    isopropyl acetate 16.93
    DMAc 80.54
    2-ethoxyethanol 44.08
    isopentanol 26.59
    n-heptane 0.3
    ethyl formate 15.78
    1,2-dichloroethane 27.98
    n-hexanol 27.9
    2-methoxyethanol 115.22
    isobutyl acetate 9.85
    tetrachloromethane 7.0
    n-pentyl acetate 18.17
    transcutol 46.68
    n-heptanol 15.34
    ethylbenzene 6.44
    MIBK 21.59
    2-propoxyethanol 94.84
    tert-butanol 43.18
    MTBE 11.81
    2-butoxyethanol 40.24
    propionic acid 17.41
    o-xylene 8.95
    formic acid 23.46
    diethyl ether 20.98
    m-xylene 12.11
    p-xylene 8.03
    chlorobenzene 15.71
    dimethyl carbonate 21.14
    n-octane 0.25
    formamide 36.6
    cyclopentanone 81.29
    2-pentanone 29.16
    anisole 16.28
    cyclopentyl methyl ether 32.6
    gamma-butyrolactone 69.0
    1-methoxy-2-propanol 88.82
    pyridine 55.74
    3-pentanone 19.39
    furfural 50.83
    n-dodecane 0.18
    diethylene glycol 71.38
    diisopropyl ether 4.2
    tert-amyl alcohol 15.09
    acetylacetone 32.61
    n-hexadecane 0.22
    acetophenone 18.14
    methyl propionate 24.32
    isopentyl acetate 20.94
    trichloroethylene 50.2
    n-nonanol 8.77
    cyclohexanol 17.89
    benzyl alcohol 20.97
    2-ethylhexanol 8.93
    isooctanol 11.62
    dipropyl ether 7.56
    1,2-dichlorobenzene 14.66
    ethyl lactate 11.72
    propylene carbonate 24.73
    n-methylformamide 81.56
    2-pentanol 15.47
    n-pentane 0.58
    1-propoxy-2-propanol 45.73
    1-methoxy-2-propyl acetate 34.95
    2-(2-methoxypropoxy) propanol 26.19
    mesitylene 6.46
    ε-caprolactone 34.2
    p-cymene 4.69
    epichlorohydrin 89.43
    1,1,1-trichloroethane 18.43
    2-aminoethanol 36.79
    morpholine-4-carbaldehyde 88.39
    sulfolane 75.3
    2,2,4-trimethylpentane 0.36
    2-methyltetrahydrofuran 41.38
    n-hexyl acetate 18.26
    isooctane 0.41
    2-(2-butoxyethoxy)ethanol 34.39
    sec-butyl acetate 8.79
    tert-butyl acetate 19.94
    decalin 0.69
    glycerin 27.49
    diglyme 57.46
    acrylic acid 16.92
    isopropyl myristate 6.58
    n-butyric acid 27.3
    acetyl acetate 14.32
    di(2-ethylhexyl) phthalate 12.06
    ethyl propionate 12.62
    nitromethane 43.28
    1,2-diethoxyethane 18.78
    benzonitrile 19.16
    trioctyl phosphate 9.19
    1-bromopropane 11.6
    gamma-valerolactone 109.24
    n-decanol 5.58
    triethyl phosphate 8.75
    4-methyl-2-pentanol 10.36
    propionitrile 24.08
    vinylene carbonate 25.96
    1,1,2-trichlorotrifluoroethane 47.63
    DMS 18.45
    cumene 4.79
    2-octanol 7.4
    2-hexanone 15.23
    octyl acetate 9.23
    limonene 4.81
    1,2-dimethoxyethane 64.95
    ethyl orthosilicate 8.43
    tributyl phosphate 8.02
    diacetone alcohol 32.18
    N,N-dimethylaniline 12.18
    acrylonitrile 32.27
    aniline 24.39
    1,3-propanediol 58.26
    bromobenzene 13.87
    dibromomethane 21.95
    1,1,2,2-tetrachloroethane 42.67
    2-methyl-cyclohexyl acetate 13.94
    tetrabutyl urea 13.01
    diisobutyl methanol 5.77
    2-phenylethanol 29.98
    styrene 6.62
    dioctyl adipate 11.16
    dimethyl sulfate 33.39
    ethyl butyrate 11.25
    methyl lactate 23.46
    butyl lactate 18.71
    diethyl carbonate 8.62
    propanediol butyl ether 25.32
    triethyl orthoformate 10.74
    p-tert-butyltoluene 4.62
    methyl 4-tert-butylbenzoate 24.92
    morpholine 122.13
    tert-butylamine 13.83
    n-dodecanol 3.46
    dimethoxymethane 136.06
    ethylene carbonate 23.13
    cyrene 30.44
    2-ethoxyethyl acetate 28.52
    2-ethylhexyl acetate 14.61
    1,2,4-trichlorobenzene 18.34
    4-methylpyridine 41.89
    dibutyl ether 4.53
    2,6-dimethyl-4-heptanol 5.77
    DEF 27.31
    dimethyl isosorbide 44.56
    tetrachloroethylene 29.56
    eugenol 27.45
    triacetin 16.91
    span 80 21.11
    1,4-butanediol 16.94
    1,1-dichloroethane 22.07
    2-methyl-1-pentanol 12.26
    methyl formate 47.06
    2-methyl-1-butanol 19.06
    n-decane 0.37
    butyronitrile 20.87
    3,7-dimethyl-1-octanol 7.22
    1-chlorooctane 2.71
    1-chlorotetradecane 0.88
    n-nonane 0.3
    undecane 0.25
    tert-butylcyclohexane 0.6
    cyclooctane 0.38
    cyclopentanol 29.28
    tetrahydropyran 56.25
    tert-amyl methyl ether 7.83
    2,5,8-trioxanonane 38.13
    1-hexene 2.51
    2-isopropoxyethanol 25.11
    2,2,2-trifluoroethanol 14.77
    methyl butyrate 14.81

    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