Propanoic acid, 2,2-dimethyl-, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl ester

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  • Identifiers

    CAS number
    68039-44-1

    Molecular formula
    C15H22O2

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

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 73.09%
    Green 71.81%
    Fruity 71.67%
    Sweet 68.55%
    Woody 58.53%
    Herbal 56.45%
    Balsamic 44.75%
    Fresh 39.52%
    Jasmin 38.44%
    Oily 36.25%

     

    Flavor
    Bitter 60.86%
    Herbal 27.95%
    Fruity 27.47%
    Cedarleaf 22.55%
    Fruit 21.59%
    Old wood 20.27%
    Heather 20.21%
    Broom 20.15%
    Ripe apricot 20.01%
    Genet 19.98%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.0 (neutral)

    Molecular weight
    234.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    280°C

    Flash point

    • 105.4 ˚C est.

  • Synonyms

    • 68039-44-1
    • tricyclo[5.2.1.02,6]dec-3-en-8-yl pivalate
    • Tricyclo(5.2.1.02,6)dec-3-en-8-yl pivalate
    • EINECS 268-259-4
    • Propanoic acid, 2,2-dimethyl-, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl ester
    • Hexahydro-4,7-methanoinden-5(or 6)-yl pivalate
    • 8-tricyclo[5.2.1.02,6]dec-3-enyl 2,2-dimethylpropanoate
    • 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl pivalate
    • 2,2-Dimethylpropanoic acid, tricyclo(5.2.1.02,6)dec-3-en-8-yl ester
    • SCHEMBL2970207
    • DTXSID5052387
    • MEAGMJILPLJCFQ-UHFFFAOYSA-N
    • NS00012540
    • 3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-6-yl pivalate
    • 3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoinden-6-yl 2,2-dimethylpropanoate
    • 268-259-4

  • Applications

    Propanoic acid, 2,2-dimethyl-, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl ester (CAS 68039-44-1) is the isobornyl propionate ester used primarily as a fragrance ingredient and fixative in perfumery and cosmetics. In perfumery it provides a warm, amber-like note and helps extend scent longevity in formulations. It is also employed as a fragrance additive in household products and air fresheners to impart characteristic aroma. In industrial manufacturing, it can serve as a fragrance additive and processing aid in coatings, inks, and plastics formulations, contributing odor and aiding compatibility with resin systems. Additionally, in polymers and adhesives, the ester may function as a plasticizer or processing aid in select polymer matrices, improving flexibility and finish while delivering consistent olfactory performance. These applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1018.83
    methanol 939.39
    isopropanol 1007.92
    water 5.32
    ethyl acetate 1330.57
    n-propanol 854.26
    acetone 1153.15
    n-butanol 937.93
    acetonitrile 873.65
    DMF 1151.3
    toluene 1337.33
    isobutanol 797.8
    1,4-dioxane 1720.24
    methyl acetate 1050.9
    THF 1979.63
    2-butanone 1096.23
    n-pentanol 706.77
    sec-butanol 853.64
    n-hexane 191.67
    ethylene glycol 150.97
    NMP 688.0
    cyclohexane 288.44
    DMSO 528.12
    n-butyl acetate 1233.86
    n-octanol 554.14
    chloroform 3738.8
    n-propyl acetate 1020.36
    acetic acid 908.61
    dichloromethane 2577.13
    cyclohexanone 1302.48
    propylene glycol 271.79
    isopropyl acetate 1243.88
    DMAc 1039.14
    2-ethoxyethanol 945.08
    isopentanol 1079.73
    n-heptane 122.73
    ethyl formate 787.06
    1,2-dichloroethane 1339.51
    n-hexanol 901.82
    2-methoxyethanol 1201.47
    isobutyl acetate 863.61
    tetrachloromethane 676.41
    n-pentyl acetate 736.54
    transcutol 2812.08
    n-heptanol 558.5
    ethylbenzene 802.29
    MIBK 963.72
    2-propoxyethanol 1310.51
    tert-butanol 1057.53
    MTBE 1376.1
    2-butoxyethanol 878.41
    propionic acid 595.42
    o-xylene 795.93
    formic acid 314.29
    diethyl ether 1163.16
    m-xylene 1031.61
    p-xylene 1065.76
    chlorobenzene 1235.44
    dimethyl carbonate 504.77
    n-octane 82.31
    formamide 496.48
    cyclopentanone 1182.53
    2-pentanone 1099.48
    anisole 1123.36
    cyclopentyl methyl ether 1051.6
    gamma-butyrolactone 1242.37
    1-methoxy-2-propanol 1102.1
    pyridine 1488.18
    3-pentanone 767.33
    furfural 1279.48
    n-dodecane 67.74
    diethylene glycol 799.67
    diisopropyl ether 638.89
    tert-amyl alcohol 941.7
    acetylacetone 1202.27
    n-hexadecane 77.22
    acetophenone 936.8
    methyl propionate 830.56
    isopentyl acetate 1318.92
    trichloroethylene 2853.22
    n-nonanol 494.64
    cyclohexanol 843.39
    benzyl alcohol 810.72
    2-ethylhexanol 621.19
    isooctanol 526.45
    dipropyl ether 575.08
    1,2-dichlorobenzene 1099.47
    ethyl lactate 436.12
    propylene carbonate 1045.05
    n-methylformamide 617.98
    2-pentanol 821.07
    n-pentane 197.85
    1-propoxy-2-propanol 928.9
    1-methoxy-2-propyl acetate 1151.35
    2-(2-methoxypropoxy) propanol 762.3
    mesitylene 694.35
    ε-caprolactone 1221.13
    p-cymene 419.72
    epichlorohydrin 1659.0
    1,1,1-trichloroethane 1789.29
    2-aminoethanol 402.77
    morpholine-4-carbaldehyde 1275.16
    sulfolane 773.88
    2,2,4-trimethylpentane 159.98
    2-methyltetrahydrofuran 1470.59
    n-hexyl acetate 1023.39
    isooctane 177.38
    2-(2-butoxyethoxy)ethanol 1082.07
    sec-butyl acetate 932.26
    tert-butyl acetate 1157.85
    decalin 206.97
    glycerin 329.28
    diglyme 1703.22
    acrylic acid 517.02
    isopropyl myristate 430.74
    n-butyric acid 1133.35
    acetyl acetate 975.79
    di(2-ethylhexyl) phthalate 364.23
    ethyl propionate 838.21
    nitromethane 1137.09
    1,2-diethoxyethane 1158.45
    benzonitrile 1170.55
    trioctyl phosphate 263.84
    1-bromopropane 1011.3
    gamma-valerolactone 1624.79
    n-decanol 350.0
    triethyl phosphate 340.69
    4-methyl-2-pentanol 711.85
    propionitrile 824.27
    vinylene carbonate 1068.56
    1,1,2-trichlorotrifluoroethane 1032.26
    DMS 739.25
    cumene 582.36
    2-octanol 435.33
    2-hexanone 890.36
    octyl acetate 509.54
    limonene 474.28
    1,2-dimethoxyethane 1533.63
    ethyl orthosilicate 371.01
    tributyl phosphate 334.84
    diacetone alcohol 863.76
    N,N-dimethylaniline 744.32
    acrylonitrile 887.08
    aniline 964.58
    1,3-propanediol 700.35
    bromobenzene 1418.17
    dibromomethane 1762.89
    1,1,2,2-tetrachloroethane 2184.2
    2-methyl-cyclohexyl acetate 622.37
    tetrabutyl urea 347.46
    diisobutyl methanol 413.45
    2-phenylethanol 893.04
    styrene 896.66
    dioctyl adipate 482.26
    dimethyl sulfate 447.2
    ethyl butyrate 842.65
    methyl lactate 439.61
    butyl lactate 549.27
    diethyl carbonate 579.06
    propanediol butyl ether 745.12
    triethyl orthoformate 561.41
    p-tert-butyltoluene 417.96
    methyl 4-tert-butylbenzoate 720.85
    morpholine 1605.1
    tert-butylamine 835.01
    n-dodecanol 270.31
    dimethoxymethane 1094.18
    ethylene carbonate 929.47
    cyrene 523.18
    2-ethoxyethyl acetate 925.37
    2-ethylhexyl acetate 978.84
    1,2,4-trichlorobenzene 1161.85
    4-methylpyridine 1831.91
    dibutyl ether 656.6
    2,6-dimethyl-4-heptanol 413.45
    DEF 952.21
    dimethyl isosorbide 1048.61
    tetrachloroethylene 1527.37
    eugenol 693.73
    triacetin 810.16
    span 80 599.88
    1,4-butanediol 342.56
    1,1-dichloroethane 1796.07
    2-methyl-1-pentanol 833.28
    methyl formate 546.52
    2-methyl-1-butanol 881.03
    n-decane 113.94
    butyronitrile 1048.88
    3,7-dimethyl-1-octanol 659.9
    1-chlorooctane 397.27
    1-chlorotetradecane 175.56
    n-nonane 109.41
    undecane 83.45
    tert-butylcyclohexane 206.93
    cyclooctane 145.31
    cyclopentanol 702.09
    tetrahydropyran 1559.93
    tert-amyl methyl ether 902.7
    2,5,8-trioxanonane 1066.53
    1-hexene 581.22
    2-isopropoxyethanol 838.29
    2,2,2-trifluoroethanol 417.3
    methyl butyrate 1075.0

    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