3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl propionate

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  • Identifiers

    CAS number
    1637564-95-4

    Molecular formula
    C13H18O2

    SMILES
    CCC(=O)OC1C=CC2C1C3CCC2C3

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 82.36%
    Green 81.37%
    Woody 78.9%
    Herbal 68.53%
    Oily 51.3%
    Balsamic 41.8%
    Jasmin 40.03%
    Fresh 39.06%
    Floral 38.68%
    Pine 32.8%

     

    Flavor
    Bitter 55.4%
    Fruity 25.16%
    Cedarleaf 21.9%
    Fatty 21.26%
    Sweet-like 20.73%
    Fruit 20.59%
    Alkaline 20.42%
    Lovage 20.39%
    Shrimp 20.09%
    Plant 20.05%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.08 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    257°C

    Flash point

    • 113.29 ˚C est.

  • Synonyms

    • 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl propionate
    • 3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate
    • 1637564-95-4
    • UNII-7MGZ636C87
    • SCHEMBL1551801
    • DTXSID20891139
    • BALAUIYKESNHDW-UHFFFAOYSA-N
    • NS00012546
    • 3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoinden-1-yl propanoate
    • 3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-1-yl propionate

  • Applications

    3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl propionate (CAS 1637564-95-4) is viewed as an organic synthesis intermediate with potential applicability across several sectors; in practice, it may be evaluated for fragrance and cosmetics use as a fragrance ingredient or fragrance intermediate for perfumes and personal care products; it may also be considered for household product formulations as a fragrance additive or specialty modifier; at the industrial manufacturing level, it can serve as a starting material or chiral building block in organic synthesis; it may function as a precursor for polymer or specialty plastic formulations in certain formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1298.21
    methanol 1669.33
    isopropanol 1318.18
    water 3.4
    ethyl acetate 1398.81
    n-propanol 1089.18
    acetone 1496.66
    n-butanol 1166.03
    acetonitrile 1163.56
    DMF 1264.69
    toluene 1119.9
    isobutanol 935.85
    1,4-dioxane 2484.16
    methyl acetate 982.3
    THF 2507.02
    2-butanone 1134.33
    n-pentanol 594.6
    sec-butanol 826.9
    n-hexane 64.79
    ethylene glycol 217.71
    NMP 696.07
    cyclohexane 211.91
    DMSO 919.12
    n-butyl acetate 892.09
    n-octanol 252.9
    chloroform 4465.01
    n-propyl acetate 707.17
    acetic acid 1147.69
    dichloromethane 3220.3
    cyclohexanone 1503.96
    propylene glycol 312.47
    isopropyl acetate 1132.44
    DMAc 837.56
    2-ethoxyethanol 875.56
    isopentanol 1165.66
    n-heptane 34.44
    ethyl formate 834.89
    1,2-dichloroethane 1593.95
    n-hexanol 673.85
    2-methoxyethanol 1545.1
    isobutyl acetate 547.72
    tetrachloromethane 513.72
    n-pentyl acetate 455.99
    transcutol 3229.23
    n-heptanol 267.35
    ethylbenzene 380.28
    MIBK 892.99
    2-propoxyethanol 1147.82
    tert-butanol 1180.09
    MTBE 1264.73
    2-butoxyethanol 583.35
    propionic acid 658.87
    o-xylene 470.78
    formic acid 380.59
    diethyl ether 1360.16
    m-xylene 672.51
    p-xylene 516.8
    chlorobenzene 1129.75
    dimethyl carbonate 475.49
    n-octane 20.51
    formamide 563.12
    cyclopentanone 1376.63
    2-pentanone 1144.1
    anisole 778.55
    cyclopentyl methyl ether 1044.76
    gamma-butyrolactone 1395.63
    1-methoxy-2-propanol 1255.2
    pyridine 1835.29
    3-pentanone 709.32
    furfural 1320.12
    n-dodecane 23.7
    diethylene glycol 908.26
    diisopropyl ether 465.44
    tert-amyl alcohol 703.57
    acetylacetone 1237.39
    n-hexadecane 28.04
    acetophenone 629.16
    methyl propionate 803.55
    isopentyl acetate 881.52
    trichloroethylene 3111.01
    n-nonanol 223.57
    cyclohexanol 955.18
    benzyl alcohol 626.71
    2-ethylhexanol 333.17
    isooctanol 233.58
    dipropyl ether 336.23
    1,2-dichlorobenzene 868.16
    ethyl lactate 311.27
    propylene carbonate 989.85
    n-methylformamide 737.01
    2-pentanol 759.56
    n-pentane 94.48
    1-propoxy-2-propanol 691.23
    1-methoxy-2-propyl acetate 873.01
    2-(2-methoxypropoxy) propanol 524.77
    mesitylene 382.45
    ε-caprolactone 1175.66
    p-cymene 183.46
    epichlorohydrin 1928.17
    1,1,1-trichloroethane 1594.4
    2-aminoethanol 483.05
    morpholine-4-carbaldehyde 1221.8
    sulfolane 978.67
    2,2,4-trimethylpentane 65.18
    2-methyltetrahydrofuran 1668.16
    n-hexyl acetate 623.23
    isooctane 73.38
    2-(2-butoxyethoxy)ethanol 827.3
    sec-butyl acetate 586.99
    tert-butyl acetate 936.78
    decalin 92.48
    glycerin 445.61
    diglyme 1432.33
    acrylic acid 577.21
    isopropyl myristate 218.33
    n-butyric acid 1325.45
    acetyl acetate 909.76
    di(2-ethylhexyl) phthalate 223.57
    ethyl propionate 559.4
    nitromethane 1402.83
    1,2-diethoxyethane 1020.11
    benzonitrile 1007.97
    trioctyl phosphate 144.78
    1-bromopropane 1028.87
    gamma-valerolactone 1739.82
    n-decanol 163.13
    triethyl phosphate 205.36
    4-methyl-2-pentanol 522.79
    propionitrile 934.63
    vinylene carbonate 1028.01
    1,1,2-trichlorotrifluoroethane 1157.68
    DMS 568.21
    cumene 253.66
    2-octanol 184.45
    2-hexanone 629.94
    octyl acetate 259.11
    limonene 232.62
    1,2-dimethoxyethane 1395.11
    ethyl orthosilicate 210.19
    tributyl phosphate 199.33
    diacetone alcohol 772.79
    N,N-dimethylaniline 414.62
    acrylonitrile 1021.78
    aniline 1052.49
    1,3-propanediol 929.56
    bromobenzene 1298.76
    dibromomethane 2076.22
    1,1,2,2-tetrachloroethane 2392.71
    2-methyl-cyclohexyl acetate 356.77
    tetrabutyl urea 212.15
    diisobutyl methanol 231.99
    2-phenylethanol 607.47
    styrene 539.26
    dioctyl adipate 279.54
    dimethyl sulfate 466.22
    ethyl butyrate 503.62
    methyl lactate 417.68
    butyl lactate 339.2
    diethyl carbonate 358.11
    propanediol butyl ether 548.6
    triethyl orthoformate 339.22
    p-tert-butyltoluene 178.94
    methyl 4-tert-butylbenzoate 406.51
    morpholine 2321.64
    tert-butylamine 764.74
    n-dodecanol 125.18
    dimethoxymethane 1184.72
    ethylene carbonate 959.84
    cyrene 406.19
    2-ethoxyethyl acetate 702.43
    2-ethylhexyl acetate 583.63
    1,2,4-trichlorobenzene 940.32
    4-methylpyridine 1800.39
    dibutyl ether 343.72
    2,6-dimethyl-4-heptanol 231.99
    DEF 891.81
    dimethyl isosorbide 704.69
    tetrachloroethylene 1539.59
    eugenol 443.49
    triacetin 544.88
    span 80 414.42
    1,4-butanediol 324.04
    1,1-dichloroethane 2041.69
    2-methyl-1-pentanol 616.61
    methyl formate 646.87
    2-methyl-1-butanol 865.5
    n-decane 36.1
    butyronitrile 1194.47
    3,7-dimethyl-1-octanol 315.26
    1-chlorooctane 173.57
    1-chlorotetradecane 77.43
    n-nonane 31.22
    undecane 28.2
    tert-butylcyclohexane 82.24
    cyclooctane 67.87
    cyclopentanol 789.31
    tetrahydropyran 2287.37
    tert-amyl methyl ether 603.74
    2,5,8-trioxanonane 848.89
    1-hexene 302.77
    2-isopropoxyethanol 675.25
    2,2,2-trifluoroethanol 466.26
    methyl butyrate 765.32

    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