(1R,3aS,5aS,8aR)-1,2,3,3a,5a,6,7,8-Octahydro-1,4,7,7-tetramethylcyclopenta(c)pentalene

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  • Identifiers

    CAS number
    73306-73-7

    Molecular formula
    C15H24

    SMILES
    C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 86.64%
    Spicy 53.04%
    Dry 49.88%
    Amber 47.98%
    Sweet 41.07%
    Cedar 38.78%
    Vetiver 33.63%
    Sandalwood 33.3%
    Balsamic 32.45%
    Herbal 30.63%

     

    Flavor
    Woody 65.9%
    Sweet 57.59%
    Wood 47.85%
    Dry 43.64%
    Pine 38.71%
    Earthy 38.11%
    Fresh 36.8%
    Camphor 34.82%
    Spicy 34.07%
    Spice 32.99%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    9.53 (weak base)

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    255°C

    Flash point

    • 111.34 ˚C est.

  • Synonyms

    • Pentalenene
    • 73306-73-7
    • CHEBI:17251
    • DTXSID101126804
    • (1R,2R,5S,8S)-2,6,10,10-tetramethyltricyclo[6.3.0.01,5]undec-6-ene
    • (1R,3aS,5aS,8aR)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta[c]pentalene
    • (1R,3aS,5aS,8aR)-1,4,7,7-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene
    • (1R,2R,5S,8S)-2,6,10,10-tetramethyltricyclo(6.3.0.01,5)undec-6-ene
    • (1R,3AS,5as,8ar)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta(c)pentalene
    • (1R,3aS,5aS,8aR)-1,4,7,7-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta(c)pentalene
    • RefChem:171385
    • DTXCID401558315
    • (1 alpha,3a alpha,5a beta,8aR*)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta(c)pentalene
    • 62065-26-3
    • (+)-pentalenene
    • cyclopenta[c]pentalene
    • SCHEMBL715372
    • Q27102286
    • (1alpha,3a alpha,5a beta,8aR*)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta(c)pentalene
    • 62065-26-3

  • Applications

    The compound (1R,3aS,5aS,8aR)-1,2,3,3a,5a,6,7,8-Octahydro-1,4,7,7-tetramethylcyclopenta(c)pentalene (CAS 73306-73-7) is regarded as a chiral building block and synthetic intermediate in pharmaceutical and agrochemical R&D; it can serve as a rigid hydrocarbon scaffold for specialty polymers and materials development; it is evaluated as a nonpolar additive or motif in coatings, inks and other industrial formulations; and it may be considered for fragrance formulations in perfumery or personal care products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 102.05
    methanol 58.73
    isopropanol 150.04
    water 0.34
    ethyl acetate 369.84
    n-propanol 144.56
    acetone 353.85
    n-butanol 198.06
    acetonitrile 192.03
    DMF 321.27
    toluene 666.09
    isobutanol 159.5
    1,4-dioxane 662.05
    methyl acetate 286.78
    THF 1352.95
    2-butanone 376.73
    n-pentanol 115.65
    sec-butanol 147.68
    n-hexane 119.63
    ethylene glycol 18.92
    NMP 384.84
    cyclohexane 255.38
    DMSO 160.25
    n-butyl acetate 478.33
    n-octanol 218.51
    chloroform 735.0
    n-propyl acetate 238.03
    acetic acid 68.35
    dichloromethane 562.38
    cyclohexanone 723.29
    propylene glycol 38.45
    isopropyl acetate 364.83
    DMAc 300.76
    2-ethoxyethanol 128.54
    isopentanol 205.39
    n-heptane 186.66
    ethyl formate 167.2
    1,2-dichloroethane 387.11
    n-hexanol 340.19
    2-methoxyethanol 184.6
    isobutyl acetate 253.84
    tetrachloromethane 201.64
    n-pentyl acetate 307.05
    transcutol 389.88
    n-heptanol 196.19
    ethylbenzene 318.01
    MIBK 365.77
    2-propoxyethanol 371.6
    tert-butanol 217.19
    MTBE 401.96
    2-butoxyethanol 230.34
    propionic acid 102.28
    o-xylene 386.37
    formic acid 12.48
    diethyl ether 392.38
    m-xylene 515.73
    p-xylene 373.39
    chlorobenzene 462.05
    dimethyl carbonate 165.84
    n-octane 78.24
    formamide 26.27
    cyclopentanone 831.47
    2-pentanone 407.47
    anisole 399.26
    cyclopentyl methyl ether 719.79
    gamma-butyrolactone 643.35
    1-methoxy-2-propanol 233.57
    pyridine 541.29
    3-pentanone 343.93
    furfural 393.73
    n-dodecane 63.55
    diethylene glycol 156.32
    diisopropyl ether 254.62
    tert-amyl alcohol 179.22
    acetylacetone 438.41
    n-hexadecane 75.89
    acetophenone 319.94
    methyl propionate 291.83
    isopentyl acetate 504.13
    trichloroethylene 621.1
    n-nonanol 202.52
    cyclohexanol 298.13
    benzyl alcohol 200.39
    2-ethylhexanol 272.45
    isooctanol 178.85
    dipropyl ether 434.41
    1,2-dichlorobenzene 404.25
    ethyl lactate 122.64
    propylene carbonate 384.53
    n-methylformamide 103.95
    2-pentanol 175.84
    n-pentane 128.96
    1-propoxy-2-propanol 330.77
    1-methoxy-2-propyl acetate 471.84
    2-(2-methoxypropoxy) propanol 245.15
    mesitylene 369.13
    ε-caprolactone 555.71
    p-cymene 295.15
    epichlorohydrin 600.23
    1,1,1-trichloroethane 511.48
    2-aminoethanol 45.21
    morpholine-4-carbaldehyde 447.62
    sulfolane 520.28
    2,2,4-trimethylpentane 75.33
    2-methyltetrahydrofuran 817.25
    n-hexyl acetate 450.51
    isooctane 87.1
    2-(2-butoxyethoxy)ethanol 276.01
    sec-butyl acetate 235.42
    tert-butyl acetate 413.31
    decalin 130.99
    glycerin 51.66
    diglyme 507.88
    acrylic acid 81.98
    isopropyl myristate 243.58
    n-butyric acid 205.29
    acetyl acetate 274.07
    di(2-ethylhexyl) phthalate 183.31
    ethyl propionate 260.2
    nitromethane 161.96
    1,2-diethoxyethane 321.86
    benzonitrile 326.21
    trioctyl phosphate 161.51
    1-bromopropane 387.56
    gamma-valerolactone 708.06
    n-decanol 159.59
    triethyl phosphate 185.73
    4-methyl-2-pentanol 162.96
    propionitrile 248.62
    vinylene carbonate 322.56
    1,1,2-trichlorotrifluoroethane 232.21
    DMS 320.04
    cumene 227.93
    2-octanol 160.96
    2-hexanone 276.52
    octyl acetate 277.77
    limonene 368.39
    1,2-dimethoxyethane 363.4
    ethyl orthosilicate 186.38
    tributyl phosphate 177.28
    diacetone alcohol 289.54
    N,N-dimethylaniline 270.56
    acrylonitrile 223.69
    aniline 319.25
    1,3-propanediol 90.84
    bromobenzene 601.21
    dibromomethane 467.64
    1,1,2,2-tetrachloroethane 500.54
    2-methyl-cyclohexyl acetate 342.09
    tetrabutyl urea 219.76
    diisobutyl methanol 195.99
    2-phenylethanol 329.72
    styrene 331.5
    dioctyl adipate 256.55
    dimethyl sulfate 190.74
    ethyl butyrate 351.41
    methyl lactate 124.94
    butyl lactate 194.78
    diethyl carbonate 229.02
    propanediol butyl ether 176.49
    triethyl orthoformate 273.66
    p-tert-butyltoluene 308.27
    methyl 4-tert-butylbenzoate 341.77
    morpholine 567.06
    tert-butylamine 196.5
    n-dodecanol 130.53
    dimethoxymethane 396.71
    ethylene carbonate 310.85
    cyrene 226.61
    2-ethoxyethyl acetate 333.48
    2-ethylhexyl acetate 455.17
    1,2,4-trichlorobenzene 428.1
    4-methylpyridine 606.29
    dibutyl ether 316.58
    2,6-dimethyl-4-heptanol 195.99
    DEF 333.47
    dimethyl isosorbide 506.6
    tetrachloroethylene 320.68
    eugenol 252.53
    triacetin 318.92
    span 80 237.65
    1,4-butanediol 42.64
    1,1-dichloroethane 432.62
    2-methyl-1-pentanol 129.64
    methyl formate 108.4
    2-methyl-1-butanol 176.88
    n-decane 102.31
    butyronitrile 283.37
    3,7-dimethyl-1-octanol 223.17
    1-chlorooctane 244.7
    1-chlorotetradecane 116.45
    n-nonane 103.02
    undecane 79.17
    tert-butylcyclohexane 120.05
    cyclooctane 155.91
    cyclopentanol 297.62
    tetrahydropyran 814.89
    tert-amyl methyl ether 299.93
    2,5,8-trioxanonane 352.98
    1-hexene 219.12
    2-isopropoxyethanol 137.99
    2,2,2-trifluoroethanol 44.49
    methyl butyrate 285.23

    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