4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aalpha,4alpha,7alpha,7aalpha)-

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  • Identifiers

    CAS number
    80657-64-3

    Molecular formula
    C13H20O2

    SMILES
    CCOC(=O)[C@@]12CCC[C@@H]1[C@@H]3CC[C@H]2C3

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fruity 89.42%
    Floral 66.86%
    Sweet 52.43%
    Woody 51.06%
    Green 49.59%
    Herbal 41.4%
    Rose 36.39%
    Jasmin 35.99%
    Balsamic 33.97%
    Fresh 33.81%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    208.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    273°C

    Flash point est.
    105.5 ˚C

  • Synonyms

    • 80657-64-3
    • Ethyl hexahydro-4,7-methanoindane-3a-carboxylate
    • EC 407-520-0
    • 4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aR,4S,7R,7aR)-rel-
    • ethyl (1S,2R,6R,7R)-tricyclo[5.2.1.02,6]decane-2-carboxylate
    • 4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aalpha,4alpha,7alpha,7aalpha)-
    • SCHEMBL1773391
    • DTXSID4052552
    • MGQPKOBPXHENPO-LSCVPOLPSA-N
    • 4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3a.alpha.,4.alpha.,7.alpha.,7a.alpha.)-
    • NS00123436
    • Ethyl (3aR,4S,7R,7aR)-octahydro-3aH-4,7-methanoindene-3a-carboxylate rel
    • 4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aR,4S,7R,7aR)-
    • 687-614-8

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1470.92
    methanol 2062.74
    isopropanol 1858.13
    water 11.98
    ethyl acetate 1304.07
    n-propanol 1531.24
    acetone 1925.07
    n-butanol 1441.86
    acetonitrile 2013.28
    DMF 2129.35
    toluene 1879.83
    isobutanol 1324.58
    1,4-dioxane 2915.75
    methyl acetate 1402.48
    THF 3305.53
    2-butanone 1649.41
    n-pentanol 719.13
    sec-butanol 1163.62
    n-hexane 73.03
    ethylene glycol 242.02
    NMP 1269.09
    cyclohexane 344.5
    DMSO 866.36
    n-butyl acetate 965.73
    n-octanol 465.02
    chloroform 9540.7
    n-propyl acetate 858.85
    acetic acid 1277.04
    dichloromethane 6524.49
    cyclohexanone 2881.66
    propylene glycol 347.23
    isopropyl acetate 994.3
    DMAc 1005.42
    2-ethoxyethanol 817.17
    isopentanol 1222.93
    n-heptane 64.61
    ethyl formate 1363.95
    1,2-dichloroethane 2790.79
    n-hexanol 772.59
    2-methoxyethanol 1464.61
    isobutyl acetate 621.65
    tetrachloromethane 1229.24
    n-pentyl acetate 776.44
    transcutol 1618.65
    n-heptanol 474.65
    ethylbenzene 577.82
    MIBK 870.91
    2-propoxyethanol 1135.72
    tert-butanol 1429.55
    MTBE 997.14
    2-butoxyethanol 792.74
    propionic acid 1114.66
    o-xylene 780.93
    formic acid 473.92
    diethyl ether 1061.44
    m-xylene 997.41
    p-xylene 846.09
    chlorobenzene 2476.28
    dimethyl carbonate 572.03
    n-octane 44.95
    formamide 791.68
    cyclopentanone 2709.83
    2-pentanone 1271.03
    anisole 985.86
    cyclopentyl methyl ether 1193.55
    gamma-butyrolactone 2830.85
    1-methoxy-2-propanol 1151.3
    pyridine 3879.17
    3-pentanone 885.32
    furfural 2650.27
    n-dodecane 48.31
    diethylene glycol 750.44
    diisopropyl ether 340.89
    tert-amyl alcohol 858.51
    acetylacetone 1315.11
    n-hexadecane 57.86
    acetophenone 874.66
    methyl propionate 922.42
    isopentyl acetate 949.24
    trichloroethylene 5948.29
    n-nonanol 396.75
    cyclohexanol 1483.62
    benzyl alcohol 988.45
    2-ethylhexanol 391.08
    isooctanol 398.19
    dipropyl ether 357.26
    1,2-dichlorobenzene 1850.32
    ethyl lactate 366.82
    propylene carbonate 1764.56
    n-methylformamide 1473.86
    2-pentanol 888.91
    n-pentane 125.14
    1-propoxy-2-propanol 736.35
    1-methoxy-2-propyl acetate 791.07
    2-(2-methoxypropoxy) propanol 483.81
    mesitylene 618.01
    ε-caprolactone 1998.75
    p-cymene 339.48
    epichlorohydrin 3126.13
    1,1,1-trichloroethane 3144.76
    2-aminoethanol 583.77
    morpholine-4-carbaldehyde 1530.32
    sulfolane 1767.99
    2,2,4-trimethylpentane 70.27
    2-methyltetrahydrofuran 2020.91
    n-hexyl acetate 951.42
    isooctane 79.66
    2-(2-butoxyethoxy)ethanol 739.2
    sec-butyl acetate 590.76
    tert-butyl acetate 826.5
    decalin 116.33
    glycerin 448.2
    diglyme 1470.83
    acrylic acid 1049.01
    isopropyl myristate 352.64
    n-butyric acid 1737.7
    acetyl acetate 992.98
    di(2-ethylhexyl) phthalate 333.03
    ethyl propionate 652.57
    nitromethane 2066.04
    1,2-diethoxyethane 763.82
    benzonitrile 2248.45
    trioctyl phosphate 239.25
    1-bromopropane 1482.1
    gamma-valerolactone 2953.32
    n-decanol 273.46
    triethyl phosphate 271.53
    4-methyl-2-pentanol 529.67
    propionitrile 2148.46
    vinylene carbonate 1967.94
    1,1,2-trichlorotrifluoroethane 1571.52
    DMS 688.83
    cumene 370.71
    2-octanol 361.33
    2-hexanone 789.81
    octyl acetate 429.03
    limonene 389.46
    1,2-dimethoxyethane 1462.38
    ethyl orthosilicate 254.19
    tributyl phosphate 282.73
    diacetone alcohol 718.21
    N,N-dimethylaniline 511.07
    acrylonitrile 2523.18
    aniline 1716.4
    1,3-propanediol 1048.84
    bromobenzene 2845.35
    dibromomethane 3949.43
    1,1,2,2-tetrachloroethane 3933.17
    2-methyl-cyclohexyl acetate 470.5
    tetrabutyl urea 333.99
    diisobutyl methanol 275.63
    2-phenylethanol 902.38
    styrene 819.29
    dioctyl adipate 422.87
    dimethyl sulfate 576.89
    ethyl butyrate 622.54
    methyl lactate 478.6
    butyl lactate 492.11
    diethyl carbonate 464.97
    propanediol butyl ether 584.21
    triethyl orthoformate 426.59
    p-tert-butyltoluene 322.88
    methyl 4-tert-butylbenzoate 689.49
    morpholine 2593.61
    tert-butylamine 909.78
    n-dodecanol 202.44
    dimethoxymethane 1234.07
    ethylene carbonate 1718.5
    cyrene 496.95
    2-ethoxyethyl acetate 826.48
    2-ethylhexyl acetate 685.55
    1,2,4-trichlorobenzene 1882.58
    4-methylpyridine 3318.83
    dibutyl ether 446.0
    2,6-dimethyl-4-heptanol 275.63
    DEF 950.02
    dimethyl isosorbide 853.13
    tetrachloroethylene 2739.53
    eugenol 661.76
    triacetin 682.74
    span 80 482.56
    1,4-butanediol 386.59
    1,1-dichloroethane 3698.94
    2-methyl-1-pentanol 622.9
    methyl formate 1254.13
    2-methyl-1-butanol 1013.28
    n-decane 77.71
    butyronitrile 2139.78
    3,7-dimethyl-1-octanol 415.01
    1-chlorooctane 339.91
    1-chlorotetradecane 136.63
    n-nonane 72.04
    undecane 58.7
    tert-butylcyclohexane 94.16
    cyclooctane 100.78
    cyclopentanol 1512.89
    tetrahydropyran 2695.85
    tert-amyl methyl ether 496.01
    2,5,8-trioxanonane 799.92
    1-hexene 303.6
    2-isopropoxyethanol 599.44
    2,2,2-trifluoroethanol 598.43
    methyl butyrate 917.05

    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