3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl isobutyrate

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  • Identifiers

    CAS number
    68039-39-4

    Molecular formula
    C14H20O2

    SMILES
    CC(C)C(=O)OC1CC2CC1C3C2C=CC3

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 80.05%
    Green 69.03%
    Woody 66.15%
    Floral 63.05%
    Herbal 62.51%
    Sweet 58.64%
    Balsamic 48.12%
    Oily 47.58%
    Jasmin 45.16%
    Fresh 35.65%

     

    Flavor
    Bitter 57.57%
    Fruity 29.66%
    Cedarleaf 22.05%
    Sweet-like 20.4%
    Fruit 19.93%
    Genet 19.82%
    Broom 19.78%
    Lovage 19.74%
    Ripe apricot 19.73%
    Heather 19.69%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.19 (neutral)

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    274°C

    Flash point

    • 109.05 ˚C est.

  • Synonyms

    • 68039-39-4
    • 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl isobutyrate
    • EINECS 268-255-2
    • Tricyclo(5.2.1.02,6)dec-3-en-8-yl isobutyrate
    • 8-tricyclo[5.2.1.02,6]dec-3-enyl 2-methylpropanoate
    • DTXSID0052386
    • Propanoic acid, 2-methyl-, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl ester
    • 6-Butyroxy-3a,4,5,6,7,7a-hexahydro-4,7-methanoindene
    • SCHEMBL3505602
    • DTXCID0030958
    • NOVRMYIRGSLBER-UHFFFAOYSA-N
    • 3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-6-yl isobutyrate
    • STK025748
    • AKOS005379557
    • NS00012543
    • 3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-6-yl 2-methylpropanoate
    • Propanoic acid,2-methyl-,3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl ester
    • 268-255-2

  • Applications

    3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl isobutyrate (CAS 68039-39-4) is used primarily as a fragrance-related intermediate and aroma ingredient in perfumery and cosmetics, where it can contribute specific notes and may function as a fixative in formulations; it is also evaluated as a chemical precursor in organic synthesis for specialty polymers and materials, and may appear as an ester intermediate in industrial formulations for polymers, coatings, and inks, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1029.73
    methanol 1123.1
    isopropanol 1033.48
    water 5.47
    ethyl acetate 1105.02
    n-propanol 818.96
    acetone 1065.16
    n-butanol 950.18
    acetonitrile 881.25
    DMF 914.61
    toluene 954.68
    isobutanol 759.51
    1,4-dioxane 1752.67
    methyl acetate 845.19
    THF 1761.04
    2-butanone 918.42
    n-pentanol 601.28
    sec-butanol 737.94
    n-hexane 93.27
    ethylene glycol 145.84
    NMP 503.29
    cyclohexane 186.62
    DMSO 519.97
    n-butyl acetate 914.72
    n-octanol 324.74
    chloroform 3499.85
    n-propyl acetate 765.14
    acetic acid 849.95
    dichloromethane 2516.49
    cyclohexanone 1168.56
    propylene glycol 226.7
    isopropyl acetate 978.33
    DMAc 757.47
    2-ethoxyethanol 891.49
    isopentanol 1026.2
    n-heptane 51.18
    ethyl formate 715.12
    1,2-dichloroethane 1245.12
    n-hexanol 690.84
    2-methoxyethanol 1197.07
    isobutyl acetate 607.2
    tetrachloromethane 536.2
    n-pentyl acetate 528.95
    transcutol 2681.91
    n-heptanol 352.27
    ethylbenzene 450.88
    MIBK 779.12
    2-propoxyethanol 1112.02
    tert-butanol 931.77
    MTBE 1108.97
    2-butoxyethanol 648.31
    propionic acid 521.91
    o-xylene 500.43
    formic acid 293.19
    diethyl ether 1053.26
    m-xylene 660.73
    p-xylene 633.07
    chlorobenzene 962.77
    dimethyl carbonate 379.21
    n-octane 34.67
    formamide 435.01
    cyclopentanone 1006.23
    2-pentanone 906.5
    anisole 777.07
    cyclopentyl methyl ether 826.0
    gamma-butyrolactone 1065.53
    1-methoxy-2-propanol 999.57
    pyridine 1359.9
    3-pentanone 625.56
    furfural 1093.63
    n-dodecane 33.98
    diethylene glycol 760.94
    diisopropyl ether 447.3
    tert-amyl alcohol 705.92
    acetylacetone 986.0
    n-hexadecane 39.48
    acetophenone 668.26
    methyl propionate 653.9
    isopentyl acetate 966.14
    trichloroethylene 2461.14
    n-nonanol 288.0
    cyclohexanol 738.94
    benzyl alcohol 614.33
    2-ethylhexanol 400.69
    isooctanol 318.73
    dipropyl ether 363.14
    1,2-dichlorobenzene 815.61
    ethyl lactate 331.91
    propylene carbonate 861.98
    n-methylformamide 540.7
    2-pentanol 699.87
    n-pentane 115.15
    1-propoxy-2-propanol 738.98
    1-methoxy-2-propyl acetate 839.78
    2-(2-methoxypropoxy) propanol 528.95
    mesitylene 408.89
    ε-caprolactone 1025.86
    p-cymene 230.36
    epichlorohydrin 1472.6
    1,1,1-trichloroethane 1398.1
    2-aminoethanol 366.57
    morpholine-4-carbaldehyde 992.77
    sulfolane 684.24
    2,2,4-trimethylpentane 87.21
    2-methyltetrahydrofuran 1252.35
    n-hexyl acetate 688.83
    isooctane 95.23
    2-(2-butoxyethoxy)ethanol 817.65
    sec-butyl acetate 644.39
    tert-butyl acetate 847.93
    decalin 112.26
    glycerin 314.92
    diglyme 1375.53
    acrylic acid 445.19
    isopropyl myristate 255.66
    n-butyric acid 1072.54
    acetyl acetate 769.6
    di(2-ethylhexyl) phthalate 243.89
    ethyl propionate 599.86
    nitromethane 999.46
    1,2-diethoxyethane 1044.07
    benzonitrile 952.29
    trioctyl phosphate 166.05
    1-bromopropane 849.5
    gamma-valerolactone 1382.67
    n-decanol 206.35
    triethyl phosphate 238.8
    4-methyl-2-pentanol 543.08
    propionitrile 758.88
    vinylene carbonate 881.58
    1,1,2-trichlorotrifluoroethane 881.54
    DMS 542.51
    cumene 323.21
    2-octanol 252.29
    2-hexanone 659.65
    octyl acetate 305.34
    limonene 265.01
    1,2-dimethoxyethane 1335.55
    ethyl orthosilicate 247.79
    tributyl phosphate 223.34
    diacetone alcohol 664.47
    N,N-dimethylaniline 441.87
    acrylonitrile 817.04
    aniline 784.66
    1,3-propanediol 736.25
    bromobenzene 1126.91
    dibromomethane 1662.62
    1,1,2,2-tetrachloroethane 1834.08
    2-methyl-cyclohexyl acetate 405.24
    tetrabutyl urea 232.12
    diisobutyl methanol 268.88
    2-phenylethanol 646.04
    styrene 563.85
    dioctyl adipate 305.49
    dimethyl sulfate 358.36
    ethyl butyrate 567.65
    methyl lactate 343.08
    butyl lactate 378.36
    diethyl carbonate 399.6
    propanediol butyl ether 546.14
    triethyl orthoformate 384.38
    p-tert-butyltoluene 221.37
    methyl 4-tert-butylbenzoate 443.88
    morpholine 1608.74
    tert-butylamine 658.13
    n-dodecanol 159.07
    dimethoxymethane 917.01
    ethylene carbonate 805.31
    cyrene 393.67
    2-ethoxyethyl acetate 725.63
    2-ethylhexyl acetate 664.09
    1,2,4-trichlorobenzene 838.54
    4-methylpyridine 1497.43
    dibutyl ether 423.17
    2,6-dimethyl-4-heptanol 268.88
    DEF 742.24
    dimethyl isosorbide 705.68
    tetrachloroethylene 1304.47
    eugenol 474.29
    triacetin 565.41
    span 80 410.32
    1,4-butanediol 316.74
    1,1-dichloroethane 1612.8
    2-methyl-1-pentanol 671.92
    methyl formate 486.8
    2-methyl-1-butanol 769.46
    n-decane 54.53
    butyronitrile 1022.99
    3,7-dimethyl-1-octanol 394.47
    1-chlorooctane 222.59
    1-chlorotetradecane 97.21
    n-nonane 49.06
    undecane 41.6
    tert-butylcyclohexane 107.91
    cyclooctane 75.63
    cyclopentanol 595.88
    tetrahydropyran 1550.62
    tert-amyl methyl ether 619.96
    2,5,8-trioxanonane 805.84
    1-hexene 355.91
    2-isopropoxyethanol 713.66
    2,2,2-trifluoroethanol 374.18
    methyl butyrate 812.81

    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