Rotundene

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  • Identifiers

    CAS number
    65128-08-7

    Molecular formula
    C15H24

    SMILES
    CC1CCC2C1CC3CCC2(C=C3C)C

  • Odor profile

    Woody 79.55%
    Sweet 48.27%
    Spicy 46.64%
    Dry 45.69%
    Fresh 40.21%
    Amber 38.54%
    Green 36.46%
    Herbal 34.2%
    Cedar 33.5%
    Balsamic 33.08%

    Scent© AI

  • Properties

    XLogP3-AA
    5.0

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    265°C

    Flash point est.
    103.32 ˚C

  • Synonyms

    • rotundene
    • 1,4,6-Trimethyl-1,2,3,3a,4,7,8,8a-octahydro-4,7-ethanoazulene
    • 65128-08-7
    • 1,5,9-trimethyltricyclo(6.2.2.02,6)dodec-9-ene
    • 1,5,9-trimethyltricyclo[6.2.2.02,6]dodec-9-ene
    • Q67880167
    • 1,2,3,3a,4,7,8,8a-Octahydro-1,4,6-trimethyl-4,7-ethanoazulene

  • Applications

    Rotundene (CAS 65128-08-7) is a sesquiterpene hydrocarbon found in certain plant essential oils, used primarily as a reference/analytical standard in GC/MS to identify, quantify, and calibrate retention indices of volatile constituents; as a chemical marker for botanical authentication, quality control, and traceability of herbs and essential oils; as a scaffold in semi-synthetic studies and in fragrance R&D to probe structure–odor relationships (evaluating woody, earthy, herbaceous nuances in accords) and in chemical ecology; and it is frequently investigated for bioactivities (antimicrobial, anti-inflammatory, insect-repellent) and for natural-product-based crop protection concepts, although its current commercial role remains largely in research and analytical applications.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 96.43
    methanol 57.51
    isopropanol 112.6
    water 0.29
    ethyl acetate 264.56
    n-propanol 124.27
    acetone 233.36
    n-butanol 152.23
    acetonitrile 130.48
    DMF 205.26
    toluene 503.2
    isobutanol 114.49
    1,4-dioxane 533.65
    methyl acetate 200.52
    THF 884.92
    2-butanone 258.91
    n-pentanol 78.03
    sec-butanol 88.37
    n-hexane 66.08
    ethylene glycol 13.58
    NMP 218.27
    cyclohexane 180.97
    DMSO 113.42
    n-butyl acetate 407.28
    n-octanol 137.04
    chloroform 593.3
    n-propyl acetate 168.86
    acetic acid 58.87
    dichloromethane 500.49
    cyclohexanone 499.4
    propylene glycol 21.99
    isopropyl acetate 246.02
    DMAc 184.6
    2-ethoxyethanol 94.07
    isopentanol 145.12
    n-heptane 134.04
    ethyl formate 123.88
    1,2-dichloroethane 306.16
    n-hexanol 241.27
    2-methoxyethanol 140.42
    isobutyl acetate 179.02
    tetrachloromethane 166.32
    n-pentyl acetate 233.37
    transcutol 417.12
    n-heptanol 145.15
    ethylbenzene 213.51
    MIBK 229.32
    2-propoxyethanol 258.59
    tert-butanol 138.87
    MTBE 247.93
    2-butoxyethanol 178.01
    propionic acid 75.99
    o-xylene 266.71
    formic acid 10.59
    diethyl ether 297.12
    m-xylene 342.14
    p-xylene 248.15
    chlorobenzene 337.08
    dimethyl carbonate 105.74
    n-octane 53.84
    formamide 22.15
    cyclopentanone 522.19
    2-pentanone 271.52
    anisole 271.32
    cyclopentyl methyl ether 434.17
    gamma-butyrolactone 407.68
    1-methoxy-2-propanol 155.48
    pyridine 467.46
    3-pentanone 233.93
    furfural 289.53
    n-dodecane 40.82
    diethylene glycol 115.58
    diisopropyl ether 154.05
    tert-amyl alcohol 98.71
    acetylacetone 304.04
    n-hexadecane 47.71
    acetophenone 223.0
    methyl propionate 195.43
    isopentyl acetate 410.12
    trichloroethylene 485.34
    n-nonanol 130.08
    cyclohexanol 191.84
    benzyl alcohol 144.18
    2-ethylhexanol 201.02
    isooctanol 127.49
    dipropyl ether 343.7
    1,2-dichlorobenzene 301.54
    ethyl lactate 72.87
    propylene carbonate 264.5
    n-methylformamide 72.48
    2-pentanol 108.68
    n-pentane 81.36
    1-propoxy-2-propanol 240.92
    1-methoxy-2-propyl acetate 345.5
    2-(2-methoxypropoxy) propanol 182.99
    mesitylene 240.73
    ε-caprolactone 377.0
    p-cymene 221.16
    epichlorohydrin 404.51
    1,1,1-trichloroethane 361.52
    2-aminoethanol 32.73
    morpholine-4-carbaldehyde 292.7
    sulfolane 323.5
    2,2,4-trimethylpentane 43.63
    2-methyltetrahydrofuran 499.71
    n-hexyl acetate 286.82
    isooctane 52.91
    2-(2-butoxyethoxy)ethanol 230.97
    sec-butyl acetate 161.94
    tert-butyl acetate 266.65
    decalin 84.7
    glycerin 34.04
    diglyme 426.09
    acrylic acid 57.56
    isopropyl myristate 164.3
    n-butyric acid 164.95
    acetyl acetate 202.67
    di(2-ethylhexyl) phthalate 129.78
    ethyl propionate 177.94
    nitromethane 112.31
    1,2-diethoxyethane 306.75
    benzonitrile 244.04
    trioctyl phosphate 108.32
    1-bromopropane 307.49
    gamma-valerolactone 462.89
    n-decanol 101.04
    triethyl phosphate 140.08
    4-methyl-2-pentanol 102.71
    propionitrile 187.49
    vinylene carbonate 247.05
    1,1,2-trichlorotrifluoroethane 154.19
    DMS 208.61
    cumene 153.13
    2-octanol 104.95
    2-hexanone 180.51
    octyl acetate 175.39
    limonene 267.64
    1,2-dimethoxyethane 270.1
    ethyl orthosilicate 144.95
    tributyl phosphate 123.44
    diacetone alcohol 179.11
    N,N-dimethylaniline 179.55
    acrylonitrile 162.6
    aniline 247.58
    1,3-propanediol 69.68
    bromobenzene 444.0
    dibromomethane 394.48
    1,1,2,2-tetrachloroethane 349.15
    2-methyl-cyclohexyl acetate 238.86
    tetrabutyl urea 145.88
    diisobutyl methanol 147.37
    2-phenylethanol 234.55
    styrene 233.24
    dioctyl adipate 181.11
    dimethyl sulfate 119.72
    ethyl butyrate 283.72
    methyl lactate 74.95
    butyl lactate 133.64
    diethyl carbonate 180.05
    propanediol butyl ether 117.97
    triethyl orthoformate 210.94
    p-tert-butyltoluene 217.59
    methyl 4-tert-butylbenzoate 236.51
    morpholine 427.09
    tert-butylamine 122.17
    n-dodecanol 82.4
    dimethoxymethane 279.31
    ethylene carbonate 229.16
    cyrene 149.58
    2-ethoxyethyl acetate 263.33
    2-ethylhexyl acetate 366.73
    1,2,4-trichlorobenzene 308.63
    4-methylpyridine 458.71
    dibutyl ether 226.56
    2,6-dimethyl-4-heptanol 147.37
    DEF 227.1
    dimethyl isosorbide 351.83
    tetrachloroethylene 255.43
    eugenol 186.08
    triacetin 227.31
    span 80 171.0
    1,4-butanediol 27.77
    1,1-dichloroethane 312.32
    2-methyl-1-pentanol 88.69
    methyl formate 71.5
    2-methyl-1-butanol 120.14
    n-decane 65.26
    butyronitrile 226.07
    3,7-dimethyl-1-octanol 146.83
    1-chlorooctane 153.83
    1-chlorotetradecane 74.28
    n-nonane 65.15
    undecane 50.34
    tert-butylcyclohexane 72.93
    cyclooctane 95.54
    cyclopentanol 165.43
    tetrahydropyran 599.38
    tert-amyl methyl ether 167.96
    2,5,8-trioxanonane 283.18
    1-hexene 138.61
    2-isopropoxyethanol 96.25
    2,2,2-trifluoroethanol 33.52
    methyl butyrate 192.79

    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
Cyperus scariosus Cyperus scariosus R.Br., fam. Cupressaceae 4.75%
Scleria striatinux rhizome (Cameroon) Scleria striatinux De Wild., fam. Cyperaceae 2.0%
Cyperus maculatus rhizome Cyperus maculatus Boeck, fam. Cyperaceae 1.7%