4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-3-methyl-5-methylene-, 6-acetate, (3aR,4S,6R,7R,7aS)-rel-

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  • Identifiers

    CAS number
    81836-13-7

    Molecular formula
    C14H18O2

    SMILES
    CC1=CC[C@H]2[C@@H]1[C@@H]3C[C@H]2[C@H](C3=C)OC(=O)C

  • Odor profile

    Fragrance
    Green 73.78%
    Woody 64.68%
    Fresh 46.99%
    Herbal 43.48%
    Spicy 33.07%
    Fruity 29.91%
    Floral 28.9%
    Cedar 27.54%
    Mint 26.46%
    Leafy 25.18%

     

    Flavor
    Bitter 69.58%
    Fruity 23.36%
    Cedarleaf 20.87%
    Ripe apricot 19.73%
    Odorless 19.69%
    Nitrile 19.65%
    Basil 19.56%
    Toffee 19.54%
    Lovage 19.5%
    Sweet-like 19.48%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.75 (neutral)

    Molecular weight
    218.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    289°C

    Flash point

    • 107.81 ˚C est.

  • Synonyms

    • 81836-13-7
    • EINECS 279-836-5
    • 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-3-methyl-5-methylene-, acetate, (3aR,4S,6R,7R,7aS)-rel-
    • (3aalpha,4alpha,6alpha,7alpha,7aalpha)-3a,4,5,6,7,7a-Hexahydro-3-methyl-5-methylene-4,7-methano-1H-inden-6-yl acetate
    • 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-3-methyl-5-methylene-, 6-acetate, (3aR,4S,6R,7R,7aS)-rel-
    • 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-3-methyl-5-methylene-, acetate, (3aalpha,4alpha,6alpha,7alpha,7aalpha)-
    • DTXSID3052565
    • WVQDRUDZFCGZPH-KSTCHIGDSA-N
    • 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-3-methyl-5-methylene-, acetate, (3a.alpha.,4.alpha.,6.alpha.,7.alpha.,7a.alpha.)-
    • (3aR,4S,6R,7R,7aS)-3-Methyl-5-methylidene-3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-6-yl acetate

  • Applications

    CAS 81836-13-7, 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-3-methyl-5-methylene-, 6-acetate, (3aR,4S,6R,7R,7aS)-rel- is a bicyclic, chiral ester that is commonly evaluated as a fragrance ingredient and aroma chemical and used as a synthetic intermediate in specialty chemicals. In perfumery and cosmetics, it may function as an odorant or fixative component; in flavor applications it may be considered for aroma contributions; in industrial manufacturing and pharmaceutical development it serves as a building block for further synthesis of targeted compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1064.57
    methanol 1576.18
    isopropanol 1720.26
    water 4.99
    ethyl acetate 1214.34
    n-propanol 1091.22
    acetone 1730.7
    n-butanol 1122.64
    acetonitrile 1034.19
    DMF 1789.84
    toluene 764.97
    isobutanol 1002.12
    1,4-dioxane 2536.42
    methyl acetate 1113.8
    THF 2957.84
    2-butanone 1279.05
    n-pentanol 473.45
    sec-butanol 937.45
    n-hexane 21.16
    ethylene glycol 309.23
    NMP 535.4
    cyclohexane 63.9
    DMSO 908.97
    n-butyl acetate 484.74
    n-octanol 205.28
    chloroform 3046.08
    n-propyl acetate 483.44
    acetic acid 553.83
    dichloromethane 2060.99
    cyclohexanone 1165.97
    propylene glycol 415.79
    isopropyl acetate 976.74
    DMAc 1079.17
    2-ethoxyethanol 894.62
    isopentanol 1089.87
    n-heptane 14.61
    ethyl formate 648.27
    1,2-dichloroethane 1257.97
    n-hexanol 508.44
    2-methoxyethanol 1891.07
    isobutyl acetate 395.97
    tetrachloromethane 307.5
    n-pentyl acetate 320.48
    transcutol 1916.89
    n-heptanol 218.86
    ethylbenzene 269.57
    MIBK 768.15
    2-propoxyethanol 1140.33
    tert-butanol 1625.44
    MTBE 1200.43
    2-butoxyethanol 529.68
    propionic acid 517.29
    o-xylene 369.55
    formic acid 273.63
    diethyl ether 1081.64
    m-xylene 519.18
    p-xylene 380.2
    chlorobenzene 678.91
    dimethyl carbonate 536.09
    n-octane 12.35
    formamide 494.55
    cyclopentanone 1424.1
    2-pentanone 1064.6
    anisole 677.86
    cyclopentyl methyl ether 964.31
    gamma-butyrolactone 1302.54
    1-methoxy-2-propanol 1632.17
    pyridine 1342.23
    3-pentanone 685.45
    furfural 1062.81
    n-dodecane 14.16
    diethylene glycol 968.26
    diisopropyl ether 306.0
    tert-amyl alcohol 832.09
    acetylacetone 1253.9
    n-hexadecane 16.66
    acetophenone 474.99
    methyl propionate 828.75
    isopentyl acetate 545.09
    trichloroethylene 2155.76
    n-nonanol 182.58
    cyclohexanol 754.92
    benzyl alcohol 524.88
    2-ethylhexanol 209.29
    isooctanol 200.06
    dipropyl ether 220.58
    1,2-dichlorobenzene 554.93
    ethyl lactate 267.36
    propylene carbonate 768.17
    n-methylformamide 883.26
    2-pentanol 755.88
    n-pentane 37.31
    1-propoxy-2-propanol 640.87
    1-methoxy-2-propyl acetate 734.48
    2-(2-methoxypropoxy) propanol 431.41
    mesitylene 283.97
    ε-caprolactone 841.59
    p-cymene 120.74
    epichlorohydrin 1966.62
    1,1,1-trichloroethane 1184.18
    2-aminoethanol 562.34
    morpholine-4-carbaldehyde 1181.48
    sulfolane 800.82
    2,2,4-trimethylpentane 31.23
    2-methyltetrahydrofuran 1461.91
    n-hexyl acetate 453.83
    isooctane 35.47
    2-(2-butoxyethoxy)ethanol 651.38
    sec-butyl acetate 420.12
    tert-butyl acetate 815.72
    decalin 38.21
    glycerin 559.06
    diglyme 1164.18
    acrylic acid 414.67
    isopropyl myristate 170.05
    n-butyric acid 907.95
    acetyl acetate 709.27
    di(2-ethylhexyl) phthalate 168.5
    ethyl propionate 458.28
    nitromethane 1142.44
    1,2-diethoxyethane 642.21
    benzonitrile 684.3
    trioctyl phosphate 113.78
    1-bromopropane 671.13
    gamma-valerolactone 1693.7
    n-decanol 136.56
    triethyl phosphate 142.36
    4-methyl-2-pentanol 497.07
    propionitrile 886.96
    vinylene carbonate 742.89
    1,1,2-trichlorotrifluoroethane 879.25
    DMS 506.67
    cumene 174.63
    2-octanol 176.03
    2-hexanone 480.87
    octyl acetate 201.57
    limonene 149.65
    1,2-dimethoxyethane 1340.05
    ethyl orthosilicate 145.73
    tributyl phosphate 146.62
    diacetone alcohol 781.09
    N,N-dimethylaniline 335.37
    acrylonitrile 1002.69
    aniline 842.81
    1,3-propanediol 1020.01
    bromobenzene 725.14
    dibromomethane 1220.7
    1,1,2,2-tetrachloroethane 1777.49
    2-methyl-cyclohexyl acetate 238.31
    tetrabutyl urea 170.74
    diisobutyl methanol 169.87
    2-phenylethanol 464.59
    styrene 328.14
    dioctyl adipate 199.97
    dimethyl sulfate 575.6
    ethyl butyrate 315.84
    methyl lactate 464.43
    butyl lactate 279.38
    diethyl carbonate 224.34
    propanediol butyl ether 492.45
    triethyl orthoformate 222.44
    p-tert-butyltoluene 126.88
    methyl 4-tert-butylbenzoate 357.15
    morpholine 2352.84
    tert-butylamine 827.37
    n-dodecanol 107.29
    dimethoxymethane 1572.09
    ethylene carbonate 707.11
    cyrene 345.59
    2-ethoxyethyl acetate 570.87
    2-ethylhexyl acetate 353.38
    1,2,4-trichlorobenzene 617.13
    4-methylpyridine 1355.38
    dibutyl ether 240.72
    2,6-dimethyl-4-heptanol 169.87
    DEF 747.37
    dimethyl isosorbide 611.02
    tetrachloroethylene 957.14
    eugenol 380.41
    triacetin 400.05
    span 80 308.55
    1,4-butanediol 353.71
    1,1-dichloroethane 1632.32
    2-methyl-1-pentanol 459.11
    methyl formate 746.19
    2-methyl-1-butanol 790.84
    n-decane 22.4
    butyronitrile 900.28
    3,7-dimethyl-1-octanol 260.68
    1-chlorooctane 124.42
    1-chlorotetradecane 53.65
    n-nonane 19.28
    undecane 17.29
    tert-butylcyclohexane 38.48
    cyclooctane 22.55
    cyclopentanol 772.34
    tetrahydropyran 1754.35
    tert-amyl methyl ether 567.91
    2,5,8-trioxanonane 692.78
    1-hexene 128.39
    2-isopropoxyethanol 618.97
    2,2,2-trifluoroethanol 339.12
    methyl butyrate 554.01

    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