4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-2-methyl-5-methylene-, 6-acetate, (3aR,4R,6S,7S,7aR)-rel-

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  • Identifiers

    CAS number
    81836-17-1

    Molecular formula
    C14H18O2

    SMILES
    CC1=C[C@H]2[C@@H]3C[C@H]([C@H]2C1)[C@H](C3=C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Green 72.59%
    Woody 61.54%
    Fresh 45.94%
    Herbal 42.78%
    Spicy 33.33%
    Fruity 31.9%
    Floral 29.92%
    Mint 26.93%
    Leafy 25.47%
    Cedar 25.16%

     

    Flavor
    Bitter 67.17%
    Fruity 25.53%
    Cedarleaf 20.66%
    Minty 20.21%
    Ripe apricot 19.62%
    Lovage 19.56%
    Orange flower 19.46%
    Orange blossom 19.45%
    Toffee 19.43%
    Cuminseed 19.41%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.68 (neutral)

    Molecular weight
    218.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    286°C

    Flash point

    • 106.76 ˚C est.

  • Synonyms

    • 81836-17-1
    • EINECS 279-837-0
    • 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-2-methyl-5-methylene-, 6-acetate, (3aR,4R,6S,7S,7aR)-rel-
    • 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-2-methyl-5-methylene-, acetate, (3aalpha,4alpha,6alpha,7alpha,7aalpha)-
    • RefChem:96750
    • 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-2-methyl-5-methylene-, acetate, (3aR,4R,6S,7S,7aR)-rel-
    • SCHEMBL29827719
    • WRWCOPOETDQPAY-HTOAHKCRSA-N
    • DTXSID201002261
    • (3aS,4S,6R,7R,7aS)-2-Methyl-5-methylidene-3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-6-yl acetate
    • 81836-17-1

  • Applications

    4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-2-methyl-5-methylene-, 6-acetate, (3aR,4R,6S,7S,7aR)-rel- (CAS number: 81836-17-1) is typically used as a fragrance intermediate and aroma chemical, contributing to woody and green notes in perfumery. It may also serve as a chiral building block in the synthesis of specialty chemicals, including cosmetic and personal care formulations. In addition, it can be used as an intermediate in industrial manufacturing for fragrance-related compounds and may be considered for use in coatings or inks as a fragrance additive. Its use is typically as an intermediate and aroma component, with regulatory and formulation limitations depending on jurisdiction.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1111.36
    methanol 1475.41
    isopropanol 1902.68
    water 4.85
    ethyl acetate 1157.64
    n-propanol 1156.99
    acetone 1667.61
    n-butanol 1190.81
    acetonitrile 1001.29
    DMF 1687.86
    toluene 756.39
    isobutanol 1056.8
    1,4-dioxane 2414.92
    methyl acetate 1105.81
    THF 2697.93
    2-butanone 1308.59
    n-pentanol 547.63
    sec-butanol 1119.28
    n-hexane 20.82
    ethylene glycol 309.73
    NMP 521.98
    cyclohexane 64.26
    DMSO 852.88
    n-butyl acetate 527.63
    n-octanol 244.5
    chloroform 3018.31
    n-propyl acetate 526.87
    acetic acid 563.07
    dichloromethane 1941.89
    cyclohexanone 1127.11
    propylene glycol 490.24
    isopropyl acetate 904.94
    DMAc 1070.36
    2-ethoxyethanol 914.68
    isopentanol 1129.1
    n-heptane 16.35
    ethyl formate 671.4
    1,2-dichloroethane 1097.68
    n-hexanol 570.41
    2-methoxyethanol 1784.69
    isobutyl acetate 413.11
    tetrachloromethane 289.31
    n-pentyl acetate 334.54
    transcutol 1903.64
    n-heptanol 242.67
    ethylbenzene 288.05
    MIBK 740.64
    2-propoxyethanol 1158.69
    tert-butanol 1658.8
    MTBE 1148.51
    2-butoxyethanol 549.45
    propionic acid 553.36
    o-xylene 374.54
    formic acid 265.98
    diethyl ether 962.0
    m-xylene 505.39
    p-xylene 405.89
    chlorobenzene 670.84
    dimethyl carbonate 500.51
    n-octane 13.68
    formamide 471.22
    cyclopentanone 1332.91
    2-pentanone 1012.69
    anisole 683.72
    cyclopentyl methyl ether 864.71
    gamma-butyrolactone 1239.26
    1-methoxy-2-propanol 1605.05
    pyridine 1334.26
    3-pentanone 644.2
    furfural 1054.2
    n-dodecane 16.48
    diethylene glycol 959.04
    diisopropyl ether 280.19
    tert-amyl alcohol 908.62
    acetylacetone 1125.71
    n-hexadecane 18.91
    acetophenone 506.23
    methyl propionate 801.97
    isopentyl acetate 587.58
    trichloroethylene 2052.15
    n-nonanol 211.92
    cyclohexanol 816.42
    benzyl alcohol 565.44
    2-ethylhexanol 241.49
    isooctanol 221.47
    dipropyl ether 229.77
    1,2-dichlorobenzene 534.42
    ethyl lactate 295.6
    propylene carbonate 769.67
    n-methylformamide 839.24
    2-pentanol 832.96
    n-pentane 38.95
    1-propoxy-2-propanol 677.86
    1-methoxy-2-propyl acetate 744.45
    2-(2-methoxypropoxy) propanol 467.27
    mesitylene 274.22
    ε-caprolactone 843.89
    p-cymene 133.16
    epichlorohydrin 1755.75
    1,1,1-trichloroethane 1082.21
    2-aminoethanol 591.98
    morpholine-4-carbaldehyde 1177.63
    sulfolane 747.46
    2,2,4-trimethylpentane 33.32
    2-methyltetrahydrofuran 1435.56
    n-hexyl acetate 476.83
    isooctane 37.49
    2-(2-butoxyethoxy)ethanol 683.41
    sec-butyl acetate 444.24
    tert-butyl acetate 761.88
    decalin 39.65
    glycerin 590.0
    diglyme 1182.85
    acrylic acid 445.46
    isopropyl myristate 182.94
    n-butyric acid 937.88
    acetyl acetate 666.58
    di(2-ethylhexyl) phthalate 184.02
    ethyl propionate 473.11
    nitromethane 1095.83
    1,2-diethoxyethane 664.91
    benzonitrile 701.95
    trioctyl phosphate 124.36
    1-bromopropane 644.13
    gamma-valerolactone 1634.16
    n-decanol 160.59
    triethyl phosphate 149.93
    4-methyl-2-pentanol 523.11
    propionitrile 874.73
    vinylene carbonate 763.36
    1,1,2-trichlorotrifluoroethane 892.38
    DMS 495.31
    cumene 185.8
    2-octanol 202.05
    2-hexanone 527.16
    octyl acetate 220.9
    limonene 164.77
    1,2-dimethoxyethane 1329.16
    ethyl orthosilicate 151.42
    tributyl phosphate 158.42
    diacetone alcohol 761.61
    N,N-dimethylaniline 353.12
    acrylonitrile 965.09
    aniline 806.73
    1,3-propanediol 992.39
    bromobenzene 695.57
    dibromomethane 1150.5
    1,1,2,2-tetrachloroethane 1662.49
    2-methyl-cyclohexyl acetate 257.14
    tetrabutyl urea 186.81
    diisobutyl methanol 183.08
    2-phenylethanol 502.25
    styrene 345.08
    dioctyl adipate 215.97
    dimethyl sulfate 524.9
    ethyl butyrate 346.26
    methyl lactate 477.68
    butyl lactate 303.97
    diethyl carbonate 244.65
    propanediol butyl ether 557.18
    triethyl orthoformate 233.41
    p-tert-butyltoluene 139.01
    methyl 4-tert-butylbenzoate 367.77
    morpholine 2294.67
    tert-butylamine 850.84
    n-dodecanol 125.36
    dimethoxymethane 1397.14
    ethylene carbonate 703.55
    cyrene 368.1
    2-ethoxyethyl acetate 568.97
    2-ethylhexyl acetate 376.71
    1,2,4-trichlorobenzene 600.26
    4-methylpyridine 1321.16
    dibutyl ether 254.16
    2,6-dimethyl-4-heptanol 183.08
    DEF 703.22
    dimethyl isosorbide 629.03
    tetrachloroethylene 881.17
    eugenol 396.85
    triacetin 430.52
    span 80 344.9
    1,4-butanediol 385.21
    1,1-dichloroethane 1525.14
    2-methyl-1-pentanol 517.29
    methyl formate 709.94
    2-methyl-1-butanol 860.94
    n-decane 25.64
    butyronitrile 923.89
    3,7-dimethyl-1-octanol 295.09
    1-chlorooctane 138.13
    1-chlorotetradecane 58.78
    n-nonane 21.6
    undecane 19.92
    tert-butylcyclohexane 41.04
    cyclooctane 22.56
    cyclopentanol 807.86
    tetrahydropyran 1716.69
    tert-amyl methyl ether 561.83
    2,5,8-trioxanonane 735.34
    1-hexene 137.47
    2-isopropoxyethanol 650.02
    2,2,2-trifluoroethanol 338.47
    methyl butyrate 592.97

    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