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

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  • Identifiers

    CAS number
    68039-45-2

    Molecular formula
    C15H22O2

    SMILES
    CC(C)(C)C(=O)OC1CC2CC1C3C2CC=C3

    Safety labels

  • Odor profile

    Fragrance
    Fruity 73.94%
    Floral 72.04%
    Green 70.9%
    Sweet 67.98%
    Woody 58.99%
    Herbal 57.88%
    Balsamic 46.14%
    Fresh 38.82%
    Jasmin 38.59%
    Oily 36.55%

     

    Flavor
    Bitter 59.72%
    Fruity 28.78%
    Herbal 28.31%
    Cedarleaf 22.47%
    Fruit 21.9%
    Old wood 20.31%
    Heather 20.24%
    Broom 20.15%
    Ripe apricot 20.0%
    Genet 19.98%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.06 (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

    • 105.65 ˚C est.

  • Synonyms

    • 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl pivalate
    • EINECS 268-261-5
    • Tricyclo(5.2.1.02,6)dec-3-en-9-yl pivalate
    • Propanoic acid, 2,2-dimethyl-, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-5-yl ester
    • 2,2-Dimethylpropanoic acid, tricyclo(5.2.1.02,6)dec-3-en-9-yl ester
    • RefChem:869147
    • 268-261-5
    • 68039-45-2
    • 8-tricyclo[5.2.1.02,6]dec-4-enyl 2,2-dimethylpropanoate
    • peach pivalate
    • SCHEMBL5083482
    • DTXSID0052388
    • SARNDXMIYRKJOG-UHFFFAOYSA-N
    • NS00012544
    • 3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-5-yl pivalate
    • 3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoinden-5-yl 2,2-dimethylpropanoate
    • 68039-45-2

  • Applications

    Propanoic acid, 2,2-dimethyl-, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-5-yl ester (CAS 68039-45-2) is primarily used as a fragrance ingredient and fixative in perfumery, contributing woody and resinous notes with enhanced longevity; it can be incorporated in cosmetics and personal care formulations to impart aroma; it may appear in household products such as air fresheners and cleaners as a scent component; in coatings and inks it can serve as a fragrance additive or scent carrier; and in industrial manufacturing it may function as an intermediate for the synthesis of fragrance-related compounds or specialty polymers.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 974.51
    methanol 891.76
    isopropanol 960.28
    water 4.99
    ethyl acetate 1331.52
    n-propanol 815.5
    acetone 1153.65
    n-butanol 896.73
    acetonitrile 872.45
    DMF 1170.3
    toluene 1342.74
    isobutanol 762.65
    1,4-dioxane 1668.96
    methyl acetate 1062.55
    THF 1916.6
    2-butanone 1100.48
    n-pentanol 675.68
    sec-butanol 816.09
    n-hexane 176.14
    ethylene glycol 149.65
    NMP 694.02
    cyclohexane 261.69
    DMSO 551.45
    n-butyl acetate 1224.6
    n-octanol 530.32
    chloroform 3692.1
    n-propyl acetate 1014.0
    acetic acid 908.99
    dichloromethane 2569.14
    cyclohexanone 1285.77
    propylene glycol 271.58
    isopropyl acetate 1234.29
    DMAc 1064.64
    2-ethoxyethanol 923.02
    isopentanol 1042.87
    n-heptane 110.63
    ethyl formate 786.33
    1,2-dichloroethane 1342.52
    n-hexanol 869.03
    2-methoxyethanol 1182.41
    isobutyl acetate 858.13
    tetrachloromethane 656.39
    n-pentyl acetate 727.15
    transcutol 2830.93
    n-heptanol 537.31
    ethylbenzene 789.16
    MIBK 957.13
    2-propoxyethanol 1265.87
    tert-butanol 1009.48
    MTBE 1331.33
    2-butoxyethanol 862.25
    propionic acid 591.59
    o-xylene 787.76
    formic acid 315.83
    diethyl ether 1117.06
    m-xylene 1024.5
    p-xylene 1054.52
    chlorobenzene 1255.92
    dimethyl carbonate 509.88
    n-octane 74.03
    formamide 502.06
    cyclopentanone 1175.12
    2-pentanone 1088.43
    anisole 1135.01
    cyclopentyl methyl ether 1018.71
    gamma-butyrolactone 1240.14
    1-methoxy-2-propanol 1093.0
    pyridine 1499.62
    3-pentanone 764.18
    furfural 1315.54
    n-dodecane 61.57
    diethylene glycol 792.76
    diisopropyl ether 610.9
    tert-amyl alcohol 909.75
    acetylacetone 1226.1
    n-hexadecane 70.59
    acetophenone 956.0
    methyl propionate 830.92
    isopentyl acetate 1294.59
    trichloroethylene 2902.82
    n-nonanol 471.98
    cyclohexanol 803.1
    benzyl alcohol 806.62
    2-ethylhexanol 593.89
    isooctanol 507.63
    dipropyl ether 549.43
    1,2-dichlorobenzene 1125.49
    ethyl lactate 439.45
    propylene carbonate 1048.76
    n-methylformamide 622.82
    2-pentanol 782.72
    n-pentane 181.6
    1-propoxy-2-propanol 912.53
    1-methoxy-2-propyl acetate 1151.53
    2-(2-methoxypropoxy) propanol 767.5
    mesitylene 685.54
    ε-caprolactone 1212.98
    p-cymene 406.23
    epichlorohydrin 1667.75
    1,1,1-trichloroethane 1799.0
    2-aminoethanol 394.33
    morpholine-4-carbaldehyde 1288.34
    sulfolane 788.12
    2,2,4-trimethylpentane 149.57
    2-methyltetrahydrofuran 1431.58
    n-hexyl acetate 1005.62
    isooctane 167.52
    2-(2-butoxyethoxy)ethanol 1073.2
    sec-butyl acetate 932.55
    tert-butyl acetate 1147.76
    decalin 195.22
    glycerin 329.2
    diglyme 1695.05
    acrylic acid 523.96
    isopropyl myristate 418.34
    n-butyric acid 1116.26
    acetyl acetate 993.42
    di(2-ethylhexyl) phthalate 360.16
    ethyl propionate 831.52
    nitromethane 1155.21
    1,2-diethoxyethane 1139.97
    benzonitrile 1192.25
    trioctyl phosphate 259.41
    1-bromopropane 993.02
    gamma-valerolactone 1632.54
    n-decanol 335.1
    triethyl phosphate 338.41
    4-methyl-2-pentanol 691.04
    propionitrile 808.9
    vinylene carbonate 1084.95
    1,1,2-trichlorotrifluoroethane 1060.12
    DMS 743.83
    cumene 572.51
    2-octanol 414.35
    2-hexanone 886.68
    octyl acetate 497.1
    limonene 457.0
    1,2-dimethoxyethane 1487.01
    ethyl orthosilicate 365.11
    tributyl phosphate 330.18
    diacetone alcohol 869.9
    N,N-dimethylaniline 747.78
    acrylonitrile 891.93
    aniline 976.37
    1,3-propanediol 680.52
    bromobenzene 1441.02
    dibromomethane 1742.02
    1,1,2,2-tetrachloroethane 2209.42
    2-methyl-cyclohexyl acetate 607.92
    tetrabutyl urea 340.52
    diisobutyl methanol 400.21
    2-phenylethanol 884.48
    styrene 898.78
    dioctyl adipate 471.92
    dimethyl sulfate 462.06
    ethyl butyrate 824.18
    methyl lactate 454.08
    butyl lactate 547.35
    diethyl carbonate 570.22
    propanediol butyl ether 739.89
    triethyl orthoformate 549.28
    p-tert-butyltoluene 402.11
    methyl 4-tert-butylbenzoate 720.29
    morpholine 1567.52
    tert-butylamine 796.97
    n-dodecanol 257.45
    dimethoxymethane 1083.73
    ethylene carbonate 930.16
    cyrene 522.38
    2-ethoxyethyl acetate 925.21
    2-ethylhexyl acetate 964.74
    1,2,4-trichlorobenzene 1190.69
    4-methylpyridine 1862.1
    dibutyl ether 627.55
    2,6-dimethyl-4-heptanol 400.21
    DEF 954.24
    dimethyl isosorbide 1032.82
    tetrachloroethylene 1519.96
    eugenol 694.3
    triacetin 817.93
    span 80 594.0
    1,4-butanediol 337.72
    1,1-dichloroethane 1793.84
    2-methyl-1-pentanol 806.88
    methyl formate 552.74
    2-methyl-1-butanol 851.77
    n-decane 103.57
    butyronitrile 1017.44
    3,7-dimethyl-1-octanol 635.22
    1-chlorooctane 379.49
    1-chlorotetradecane 165.74
    n-nonane 99.54
    undecane 76.31
    tert-butylcyclohexane 196.24
    cyclooctane 132.38
    cyclopentanol 671.35
    tetrahydropyran 1494.17
    tert-amyl methyl ether 881.08
    2,5,8-trioxanonane 1062.62
    1-hexene 560.3
    2-isopropoxyethanol 822.34
    2,2,2-trifluoroethanol 424.0
    methyl butyrate 1070.37

    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