(3aS,6R,7aS)-6-Ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1H-indene-4-carboxylic acid

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  • Identifiers

    CAS number
    62251-98-3

    Molecular formula
    C12H16O3

    SMILES
    CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Green 39.52%
    Spicy 36.74%
    Woody 35.81%
    Odorless 34.54%
    Herbal 34.24%
    Mint 31.19%
    Cooling 22.22%
    Lactonic 20.65%
    Balsamic 19.76%
    Fresh 19.13%

     

    Flavor
    Bitter 39.89%
    Lovage 20.99%
    Basil 20.93%
    Odorless 20.91%
    Minty 20.45%
    Leaves 20.44%
    Cedarleaf 19.95%
    Fenugreek 19.75%
    Maple syrup 19.49%
    Valerian 19.01%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.39 (neutral)

    Molecular weight
    208.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    367°C

    Flash point

    • 188.58 ˚C est.

  • Synonyms

    • Coronafacic acid
    • 62251-98-3
    • (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylic acid
    • RefChem:905974
    • (3aS,6R,7aS)-6-Ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1H-indene-4-carboxylic acid
    • (3AS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylic acid
    • rel-(3aR,6S,7aR)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylic acid
    • 66322-23-4
    • SCHEMBL28304159
    • CHEBI:80089
    • DTXSID80977827
    • 6-Ethyl-2,3,3aS,6R,7,7aS-hexahydro-1-oxo-1H-indene-4-Carboxylic acid
    • AKOS026743250
    • CS-0168706
    • CS-0168710
    • EN300-152203
    • EN300-1588500
    • Q27149241
    • (3AS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylicacid
    • 1H-Indene-4-Carboxylic acid, 6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-, (3aS,6R,7aS)-
    • rel-(3aS,6R,7aS)-6-Ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxylic acid
    • 1H-Indene-4-Carboxylic acid, 6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-, (3aS-(3alpha,6beta,7aalpha))-
    • 62251-98-3

  • Applications

    (3aS,6R,7aS)-6-Ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1H-indene-4-carboxylic acid (CAS 62251-98-3) is primarily used as a pharmaceutical intermediate and as a chiral building block for the synthesis of enantiomerically pure active pharmaceutical ingredients. It also serves in fine chemicals and specialty chemicals applications as a starting point for asymmetric synthesis and for preparing complex intermediates. In research and development settings it is employed as a precursor for ligand or catalyst development in medicinal chemistry. Subject to applicable regulations, it may be used within formulation chemistry or other synthetic routes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 84.43
    methanol 148.48
    isopropanol 123.14
    water 1.74
    ethyl acetate 35.96
    n-propanol 80.51
    acetone 82.93
    n-butanol 81.67
    acetonitrile 33.68
    DMF 315.62
    toluene 28.08
    isobutanol 63.75
    1,4-dioxane 121.03
    methyl acetate 42.72
    THF 139.43
    2-butanone 62.11
    n-pentanol 48.63
    sec-butanol 66.08
    n-hexane 0.55
    ethylene glycol 52.05
    NMP 151.72
    cyclohexane 1.3
    DMSO 228.68
    n-butyl acetate 34.31
    n-octanol 26.78
    chloroform 111.89
    n-propyl acetate 25.06
    acetic acid 53.22
    dichloromethane 112.69
    cyclohexanone 99.18
    propylene glycol 59.43
    isopropyl acetate 33.24
    DMAc 179.71
    2-ethoxyethanol 79.59
    isopentanol 69.9
    n-heptane 0.8
    ethyl formate 39.48
    1,2-dichloroethane 63.88
    n-hexanol 50.33
    2-methoxyethanol 166.36
    isobutyl acetate 20.07
    tetrachloromethane 10.55
    n-pentyl acetate 28.71
    transcutol 123.77
    n-heptanol 32.3
    ethylbenzene 16.05
    MIBK 40.87
    2-propoxyethanol 112.91
    tert-butanol 103.73
    MTBE 26.77
    2-butoxyethanol 61.51
    propionic acid 47.97
    o-xylene 25.15
    formic acid 39.23
    diethyl ether 21.77
    m-xylene 29.43
    p-xylene 21.05
    chlorobenzene 37.19
    dimethyl carbonate 29.15
    n-octane 0.88
    formamide 67.22
    cyclopentanone 123.26
    2-pentanone 50.61
    anisole 35.33
    cyclopentyl methyl ether 37.13
    gamma-butyrolactone 117.96
    1-methoxy-2-propanol 146.43
    pyridine 79.8
    3-pentanone 29.15
    furfural 112.2
    n-dodecane 1.46
    diethylene glycol 123.58
    diisopropyl ether 8.66
    tert-amyl alcohol 55.12
    acetylacetone 66.99
    n-hexadecane 1.72
    acetophenone 44.77
    methyl propionate 38.86
    isopentyl acetate 37.02
    trichloroethylene 118.12
    n-nonanol 25.43
    cyclohexanol 52.9
    benzyl alcohol 54.03
    2-ethylhexanol 24.94
    isooctanol 27.59
    dipropyl ether 11.95
    1,2-dichlorobenzene 39.08
    ethyl lactate 29.89
    propylene carbonate 66.62
    n-methylformamide 100.82
    2-pentanol 45.21
    n-pentane 0.75
    1-propoxy-2-propanol 69.09
    1-methoxy-2-propyl acetate 52.34
    2-(2-methoxypropoxy) propanol 59.41
    mesitylene 18.83
    ε-caprolactone 71.5
    p-cymene 14.01
    epichlorohydrin 121.86
    1,1,1-trichloroethane 39.07
    2-aminoethanol 74.95
    morpholine-4-carbaldehyde 151.89
    sulfolane 153.25
    2,2,4-trimethylpentane 1.28
    2-methyltetrahydrofuran 56.9
    n-hexyl acetate 37.04
    isooctane 1.42
    2-(2-butoxyethoxy)ethanol 75.84
    sec-butyl acetate 19.93
    tert-butyl acetate 35.07
    decalin 2.12
    glycerin 98.26
    diglyme 102.43
    acrylic acid 49.45
    isopropyl myristate 18.68
    n-butyric acid 63.45
    acetyl acetate 29.63
    di(2-ethylhexyl) phthalate 30.39
    ethyl propionate 22.23
    nitromethane 83.81
    1,2-diethoxyethane 33.69
    benzonitrile 54.28
    trioctyl phosphate 22.26
    1-bromopropane 23.46
    gamma-valerolactone 149.02
    n-decanol 20.53
    triethyl phosphate 18.23
    4-methyl-2-pentanol 31.06
    propionitrile 35.66
    vinylene carbonate 68.72
    1,1,2-trichlorotrifluoroethane 88.51
    DMS 36.48
    cumene 14.27
    2-octanol 20.53
    2-hexanone 29.3
    octyl acetate 24.94
    limonene 15.83
    1,2-dimethoxyethane 91.02
    ethyl orthosilicate 17.06
    tributyl phosphate 21.98
    diacetone alcohol 69.0
    N,N-dimethylaniline 32.05
    acrylonitrile 58.26
    aniline 48.27
    1,3-propanediol 108.26
    bromobenzene 33.16
    dibromomethane 57.92
    1,1,2,2-tetrachloroethane 91.33
    2-methyl-cyclohexyl acetate 28.99
    tetrabutyl urea 33.52
    diisobutyl methanol 18.74
    2-phenylethanol 56.75
    styrene 16.49
    dioctyl adipate 27.48
    dimethyl sulfate 55.15
    ethyl butyrate 22.38
    methyl lactate 50.02
    butyl lactate 34.97
    diethyl carbonate 18.85
    propanediol butyl ether 61.79
    triethyl orthoformate 19.8
    p-tert-butyltoluene 13.12
    methyl 4-tert-butylbenzoate 50.67
    morpholine 118.77
    tert-butylamine 39.33
    n-dodecanol 15.84
    dimethoxymethane 108.85
    ethylene carbonate 54.55
    cyrene 71.76
    2-ethoxyethyl acetate 40.79
    2-ethylhexyl acetate 26.63
    1,2,4-trichlorobenzene 46.83
    4-methylpyridine 75.4
    dibutyl ether 13.01
    2,6-dimethyl-4-heptanol 18.74
    DEF 58.28
    dimethyl isosorbide 86.7
    tetrachloroethylene 52.48
    eugenol 59.26
    triacetin 40.7
    span 80 51.39
    1,4-butanediol 51.69
    1,1-dichloroethane 55.15
    2-methyl-1-pentanol 43.63
    methyl formate 70.46
    2-methyl-1-butanol 53.74
    n-decane 1.92
    butyronitrile 42.5
    3,7-dimethyl-1-octanol 27.89
    1-chlorooctane 10.8
    1-chlorotetradecane 5.42
    n-nonane 1.41
    undecane 1.69
    tert-butylcyclohexane 1.93
    cyclooctane 0.76
    cyclopentanol 63.79
    tetrahydropyran 55.03
    tert-amyl methyl ether 20.04
    2,5,8-trioxanonane 88.57
    1-hexene 4.21
    2-isopropoxyethanol 58.4
    2,2,2-trifluoroethanol 33.87
    methyl butyrate 31.02

    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