(1S,6S,7R)-2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-ene

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  • Identifiers

    CAS number
    4545-68-0

    Molecular formula
    C15H24

    SMILES
    CC1=CCC[C@@]2([C@]13CC[C@@H]2C(C3)(C)C)C

    Retention indicies (RI)

    • DB5: 1454.0

  • Odor profile

    Woody 89.96%
    Dry 56.87%
    Amber 56.19%
    Sweet 45.17%
    Cedar 43.05%
    Musk 37.8%
    Spicy 34.88%
    Sandalwood 31.65%
    Vetiver 31.2%
    Powdery 29.25%

    Scent© AI

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    9.95 (weak base)

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    261°C

    Flash point est.
    107.65 ˚C

  • Synonyms

    • (1S,6S,7R)-2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-ene
    • 4545-68-0
    • (-)-alpha-Neoclovene
    • .alpha.-Clovene
    • DTXSID20746610

  • Applications

    (1S,6S,7R)-2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-ene is a chiral, longifolene‑type tricyclic sesquiterpene hydrocarbon used mainly as a fragrance ingredient imparting woody–resinous, dry warm notes with slight camphor/smoky nuances in fine fragrances (notably woody and fougère accords), deodorants, personal‑care products, and household cleaners due to its odor impact and stability; it also serves as a versatile synthetic intermediate for selective functionalization (e.g., epoxidation, hydroformylation, controlled oxidations) to access terpene derivatives for perfumery and broader organic synthesis; is employed as a reference/working standard in GC/GC‑MS profiling of essential oils and in bio‑based feedstock traceability; supports research in stereoselective methodology because of its rigid carbocyclic scaffold and defined chirality, enabling studies in chiral recognition and terpene reaction mechanisms; and finds use as an odor modulator in consumer materials (candles, diffusers) while exemplifying a bio‑derived platform molecule for green chemistry.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 163.62
    methanol 149.79
    isopropanol 171.37
    water 1.6
    ethyl acetate 430.83
    n-propanol 200.42
    acetone 484.82
    n-butanol 213.54
    acetonitrile 340.47
    DMF 528.07
    toluene 693.61
    isobutanol 177.0
    1,4-dioxane 847.88
    methyl acetate 374.31
    THF 1508.03
    2-butanone 424.34
    n-pentanol 126.78
    sec-butanol 154.14
    n-hexane 116.91
    ethylene glycol 40.85
    NMP 541.25
    cyclohexane 230.43
    DMSO 235.92
    n-butyl acetate 414.66
    n-octanol 161.38
    chloroform 895.99
    n-propyl acetate 243.43
    acetic acid 127.03
    dichloromethane 752.82
    cyclohexanone 738.55
    propylene glycol 53.94
    isopropyl acetate 392.29
    DMAc 407.11
    2-ethoxyethanol 178.12
    isopentanol 198.04
    n-heptane 130.28
    ethyl formate 214.48
    1,2-dichloroethane 531.32
    n-hexanol 316.48
    2-methoxyethanol 296.93
    isobutyl acetate 243.16
    tetrachloromethane 277.67
    n-pentyl acetate 278.25
    transcutol 455.57
    n-heptanol 184.81
    ethylbenzene 281.94
    MIBK 365.11
    2-propoxyethanol 481.3
    tert-butanol 229.68
    MTBE 392.62
    2-butoxyethanol 282.06
    propionic acid 162.08
    o-xylene 368.07
    formic acid 39.97
    diethyl ether 495.39
    m-xylene 510.42
    p-xylene 347.91
    chlorobenzene 513.52
    dimethyl carbonate 268.7
    n-octane 56.74
    formamide 77.82
    cyclopentanone 947.71
    2-pentanone 439.43
    anisole 424.22
    cyclopentyl methyl ether 775.83
    gamma-butyrolactone 829.68
    1-methoxy-2-propanol 308.74
    pyridine 637.61
    3-pentanone 383.72
    furfural 558.63
    n-dodecane 38.11
    diethylene glycol 236.28
    diisopropyl ether 274.35
    tert-amyl alcohol 178.05
    acetylacetone 542.24
    n-hexadecane 45.48
    acetophenone 322.89
    methyl propionate 386.26
    isopentyl acetate 416.94
    trichloroethylene 817.75
    n-nonanol 154.09
    cyclohexanol 288.69
    benzyl alcohol 204.78
    2-ethylhexanol 227.87
    isooctanol 160.41
    dipropyl ether 417.28
    1,2-dichlorobenzene 461.56
    ethyl lactate 131.34
    propylene carbonate 435.6
    n-methylformamide 226.84
    2-pentanol 180.37
    n-pentane 130.09
    1-propoxy-2-propanol 352.44
    1-methoxy-2-propyl acetate 494.88
    2-(2-methoxypropoxy) propanol 232.71
    mesitylene 370.6
    ε-caprolactone 568.18
    p-cymene 228.72
    epichlorohydrin 783.44
    1,1,1-trichloroethane 641.03
    2-aminoethanol 81.03
    morpholine-4-carbaldehyde 586.13
    sulfolane 670.53
    2,2,4-trimethylpentane 69.58
    2-methyltetrahydrofuran 805.56
    n-hexyl acetate 356.21
    isooctane 77.99
    2-(2-butoxyethoxy)ethanol 280.52
    sec-butyl acetate 235.33
    tert-butyl acetate 458.08
    decalin 114.39
    glycerin 85.92
    diglyme 577.04
    acrylic acid 132.25
    isopropyl myristate 187.98
    n-butyric acid 257.59
    acetyl acetate 348.88
    di(2-ethylhexyl) phthalate 144.8
    ethyl propionate 287.8
    nitromethane 319.64
    1,2-diethoxyethane 332.94
    benzonitrile 355.7
    trioctyl phosphate 124.57
    1-bromopropane 411.81
    gamma-valerolactone 909.59
    n-decanol 118.96
    triethyl phosphate 177.82
    4-methyl-2-pentanol 156.67
    propionitrile 368.38
    vinylene carbonate 411.65
    1,1,2-trichlorotrifluoroethane 341.95
    DMS 355.65
    cumene 203.26
    2-octanol 133.56
    2-hexanone 262.72
    octyl acetate 201.53
    limonene 287.03
    1,2-dimethoxyethane 428.67
    ethyl orthosilicate 183.73
    tributyl phosphate 139.48
    diacetone alcohol 310.4
    N,N-dimethylaniline 293.26
    acrylonitrile 368.82
    aniline 379.75
    1,3-propanediol 138.52
    bromobenzene 625.11
    dibromomethane 551.87
    1,1,2,2-tetrachloroethane 611.32
    2-methyl-cyclohexyl acetate 285.2
    tetrabutyl urea 170.61
    diisobutyl methanol 170.31
    2-phenylethanol 325.32
    styrene 316.47
    dioctyl adipate 204.27
    dimethyl sulfate 327.71
    ethyl butyrate 317.44
    methyl lactate 174.83
    butyl lactate 173.33
    diethyl carbonate 212.49
    propanediol butyl ether 163.85
    triethyl orthoformate 259.38
    p-tert-butyltoluene 250.17
    methyl 4-tert-butylbenzoate 363.33
    morpholine 729.27
    tert-butylamine 199.38
    n-dodecanol 94.2
    dimethoxymethane 614.19
    ethylene carbonate 384.46
    cyrene 222.32
    2-ethoxyethyl acetate 333.65
    2-ethylhexyl acetate 370.42
    1,2,4-trichlorobenzene 488.52
    4-methylpyridine 650.99
    dibutyl ether 246.37
    2,6-dimethyl-4-heptanol 170.31
    DEF 397.91
    dimethyl isosorbide 483.32
    tetrachloroethylene 449.72
    eugenol 273.65
    triacetin 300.35
    span 80 202.19
    1,4-butanediol 55.99
    1,1-dichloroethane 531.69
    2-methyl-1-pentanol 129.05
    methyl formate 203.25
    2-methyl-1-butanol 181.05
    n-decane 66.54
    butyronitrile 352.24
    3,7-dimethyl-1-octanol 174.96
    1-chlorooctane 181.6
    1-chlorotetradecane 84.81
    n-nonane 64.59
    undecane 48.72
    tert-butylcyclohexane 103.57
    cyclooctane 136.19
    cyclopentanol 291.25
    tetrahydropyran 841.75
    tert-amyl methyl ether 302.69
    2,5,8-trioxanonane 362.75
    1-hexene 215.53
    2-isopropoxyethanol 157.31
    2,2,2-trifluoroethanol 94.94
    methyl butyrate 293.18

    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

Botanical

Name CAS Botanical Proportion
Ginseng Panax ginseng C.A. Meyer (P. quinquefolium L.), fam. Araliaceae 7.0%