beta-Neoclovene

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  • Identifiers

    CAS number
    56684-96-9

    Molecular formula
    C15H24

    SMILES
    CC1(CC23CCC1C2(CCCC3=C)C)C

  • Odor profile

    Woody 86.6%
    Dry 53.32%
    Amber 52.34%
    Sweet 41.54%
    Cedar 41.1%
    Musk 35.62%
    Vetiver 30.09%
    Camphoreous 29.01%
    Spicy 28.3%
    Sandalwood 28.23%

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  • Properties

    XLogP3-AA
    5.1

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    269°C

    Flash point est.
    99.0 ˚C

  • Synonyms

    • beta-Neoclovene
    • .beta.-Neoclovene
    • 56684-96-9
    • 6,8,8-trimethyl-2-methylidenetricyclo[5.2.2.01,6]undecane
    • 6,8,8-trimethyl-2-methylidenetricyclo[5.2.2.0^{1,6}]undecane
    • 6,8,8-trimethyl-2-methylidenetricyclo(5.2.2.0^(1,6))undecane
    • CHEBI:89061
    • Q27161239
    • Octahydro-2,2,7a-trimethyl-4-methylene-1,3a-ethano-3aH-indene, 9CI

  • Applications

    beta-Neoclovene (CAS 56684-96-9) is a clovene-type sesquiterpene hydrocarbon whose uses are mainly research- and analytics-oriented: (1) as a GC–MS/GC×GC reference standard to identify sesquiterpenes in essential oils, establish retention indices, and build spectral libraries; (2) as a chemotaxonomic and authenticity marker to verify botanical origin/composition and detect adulteration of oils/resins; (3) in chemical ecology and aroma science to reconstruct plant volatile bouquets and assess the sensory contribution of trace constituents; (4) as a molecular scaffold in terpene/organic chemistry for total-synthesis targets, stereochemical assignment, development of chiral separation methods, and mechanistic studies of terpene cyclizations; (5) in early-stage in vitro pharmacological screening typical for sesquiterpenes (e.g., antimicrobial/anti-inflammatory assays), with no established therapeutic indication or broad commercial use; it can also serve as a control/stability sample in essential-oil quality control and stability studies, with appropriate chemical-safety handling and purity control.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 344.36
    methanol 349.95
    isopropanol 395.03
    water 2.26
    ethyl acetate 786.06
    n-propanol 393.49
    acetone 922.71
    n-butanol 404.45
    acetonitrile 675.41
    DMF 1044.16
    toluene 1049.45
    isobutanol 338.24
    1,4-dioxane 1529.35
    methyl acetate 635.14
    THF 3150.94
    2-butanone 689.06
    n-pentanol 207.6
    sec-butanol 291.96
    n-hexane 134.17
    ethylene glycol 72.64
    NMP 801.9
    cyclohexane 296.94
    DMSO 458.86
    n-butyl acetate 706.63
    n-octanol 243.02
    chloroform 1568.4
    n-propyl acetate 393.0
    acetic acid 236.39
    dichloromethane 1296.49
    cyclohexanone 1210.76
    propylene glycol 99.57
    isopropyl acetate 734.86
    DMAc 590.75
    2-ethoxyethanol 282.59
    isopentanol 379.53
    n-heptane 150.33
    ethyl formate 413.94
    1,2-dichloroethane 884.84
    n-hexanol 491.78
    2-methoxyethanol 568.36
    isobutyl acetate 374.34
    tetrachloromethane 445.65
    n-pentyl acetate 428.62
    transcutol 773.22
    n-heptanol 273.65
    ethylbenzene 376.95
    MIBK 641.89
    2-propoxyethanol 779.6
    tert-butanol 501.85
    MTBE 750.33
    2-butoxyethanol 438.28
    propionic acid 276.95
    o-xylene 493.9
    formic acid 72.83
    diethyl ether 857.95
    m-xylene 737.05
    p-xylene 461.28
    chlorobenzene 828.39
    dimethyl carbonate 469.02
    n-octane 64.96
    formamide 146.7
    cyclopentanone 1681.05
    2-pentanone 744.79
    anisole 621.66
    cyclopentyl methyl ether 1291.65
    gamma-butyrolactone 1548.22
    1-methoxy-2-propanol 584.85
    pyridine 1095.93
    3-pentanone 579.27
    furfural 957.41
    n-dodecane 43.12
    diethylene glycol 407.31
    diisopropyl ether 434.36
    tert-amyl alcohol 323.65
    acetylacetone 974.37
    n-hexadecane 51.78
    acetophenone 450.15
    methyl propionate 631.79
    isopentyl acetate 694.53
    trichloroethylene 1415.83
    n-nonanol 222.96
    cyclohexanol 473.94
    benzyl alcohol 317.62
    2-ethylhexanol 328.0
    isooctanol 238.83
    dipropyl ether 621.29
    1,2-dichlorobenzene 695.07
    ethyl lactate 196.71
    propylene carbonate 800.64
    n-methylformamide 465.49
    2-pentanol 320.4
    n-pentane 173.76
    1-propoxy-2-propanol 591.62
    1-methoxy-2-propyl acetate 828.86
    2-(2-methoxypropoxy) propanol 336.27
    mesitylene 513.31
    ε-caprolactone 945.75
    p-cymene 291.54
    epichlorohydrin 1441.16
    1,1,1-trichloroethane 1079.86
    2-aminoethanol 145.58
    morpholine-4-carbaldehyde 922.28
    sulfolane 1140.33
    2,2,4-trimethylpentane 87.58
    2-methyltetrahydrofuran 1452.13
    n-hexyl acetate 529.96
    isooctane 111.4
    2-(2-butoxyethoxy)ethanol 437.51
    sec-butyl acetate 347.89
    tert-butyl acetate 822.7
    decalin 128.08
    glycerin 154.21
    diglyme 912.82
    acrylic acid 222.6
    isopropyl myristate 259.03
    n-butyric acid 499.06
    acetyl acetate 605.52
    di(2-ethylhexyl) phthalate 197.91
    ethyl propionate 438.22
    nitromethane 634.37
    1,2-diethoxyethane 556.69
    benzonitrile 585.74
    trioctyl phosphate 171.26
    1-bromopropane 644.02
    gamma-valerolactone 1595.3
    n-decanol 165.05
    triethyl phosphate 245.56
    4-methyl-2-pentanol 275.37
    propionitrile 704.68
    vinylene carbonate 720.33
    1,1,2-trichlorotrifluoroethane 555.51
    DMS 516.1
    cumene 264.3
    2-octanol 199.3
    2-hexanone 391.19
    octyl acetate 275.65
    limonene 371.82
    1,2-dimethoxyethane 759.8
    ethyl orthosilicate 248.72
    tributyl phosphate 199.88
    diacetone alcohol 558.89
    N,N-dimethylaniline 402.39
    acrylonitrile 731.3
    aniline 617.1
    1,3-propanediol 274.97
    bromobenzene 965.48
    dibromomethane 906.53
    1,1,2,2-tetrachloroethane 1031.66
    2-methyl-cyclohexyl acetate 397.75
    tetrabutyl urea 237.26
    diisobutyl methanol 259.85
    2-phenylethanol 498.42
    styrene 440.8
    dioctyl adipate 278.53
    dimethyl sulfate 527.13
    ethyl butyrate 489.69
    methyl lactate 289.43
    butyl lactate 268.47
    diethyl carbonate 325.68
    propanediol butyl ether 264.43
    triethyl orthoformate 383.94
    p-tert-butyltoluene 327.67
    methyl 4-tert-butylbenzoate 503.86
    morpholine 1320.12
    tert-butylamine 400.33
    n-dodecanol 128.1
    dimethoxymethane 1147.78
    ethylene carbonate 696.76
    cyrene 313.62
    2-ethoxyethyl acetate 529.59
    2-ethylhexyl acetate 562.43
    1,2,4-trichlorobenzene 716.21
    4-methylpyridine 1119.35
    dibutyl ether 379.24
    2,6-dimethyl-4-heptanol 259.85
    DEF 614.16
    dimethyl isosorbide 729.56
    tetrachloroethylene 731.9
    eugenol 386.84
    triacetin 412.49
    span 80 295.93
    1,4-butanediol 93.88
    1,1-dichloroethane 950.36
    2-methyl-1-pentanol 197.79
    methyl formate 440.57
    2-methyl-1-butanol 314.38
    n-decane 79.43
    butyronitrile 695.6
    3,7-dimethyl-1-octanol 269.76
    1-chlorooctane 244.32
    1-chlorotetradecane 105.02
    n-nonane 77.4
    undecane 56.46
    tert-butylcyclohexane 125.01
    cyclooctane 157.49
    cyclopentanol 529.24
    tetrahydropyran 1516.76
    tert-amyl methyl ether 478.82
    2,5,8-trioxanonane 551.13
    1-hexene 288.72
    2-isopropoxyethanol 245.13
    2,2,2-trifluoroethanol 170.09
    methyl butyrate 468.58

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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

Botanical

Name CAS Botanical Proportion
Ginseng Panax ginseng C.A. Meyer (P. quinquefolium L.), fam. Araliaceae 3.0%