Italicene

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  • Identifiers

    CAS number
    94535-52-1

    Molecular formula
    C15H24

    SMILES
    CC1CCC2C13CCC(=CC3C2(C)C)C

    Retention indicies (RI)

    • DB5: 1401.0
    • Carbowax: 1536.0

  • Odor profile

    Woody 85.91%
    Sweet 52.96%
    Spicy 52.26%
    Dry 47.38%
    Amber 42.09%
    Herbal 41.69%
    Fresh 39.69%
    Cedar 37.91%
    Balsamic 35.75%
    Pine 34.29%

    Scent© AI

  • Properties

    XLogP3-AA
    4.6

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    260°C

    Flash point est.
    99.98 ˚C

  • Synonyms

    • Italicene
    • (-)-Italicene
    • BWAXOYJGXIEEOE-UHFFFAOYSA-N
    • (1R,3aS,4aS,8aS)-1,4,4,6-Tetramethyl-1,2,3,3a,4,4a,7,8-octahydrocyclopenta[1,4]cyclobuta[1,2]benzene
    • Q67879971
    • Cyclopenta[1,4]cyclobuta[1,2]benzene, 1,2,3,3a,4,4a,7,8-octahydro-1,4,4,6-tetramethyl-, (1.alpha.,3a.alpha.,4a.beta.,8aS*)-(-)-
    • Cyclopenta[1,4]cyclobuta[1,2]benzene, 1,2,3,3a,4,4a,7,8-octahydro-1,4,4,6-tetramethyl-, (1R,3aS,4aS,8aS)-rel-(-)-

  • Applications

    Italicene (CAS 94535-52-1) is used primarily in research and analytical settings: as a reference/benchmark compound for GC–MS/GC×GC to aid identification of nonpolar hydrocarbons in essential oils and plant extracts; as a model olefin in mechanistic and catalyst evaluation studies (selective oxidations, hydrofunctionalizations, cycloadditions) to generate functionalized derivatives for bioactivity screening or fragrance tuning; as a tracer in chemical ecology and chemotaxonomic profiling to track the biological origin of volatile constituents; and in studies of physical–environmental properties (volatility, partitioning, sorption) that support modeling of organic-compound fate; any practical deployment should consider safety, material compatibility, and compliance with applicable regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 107.6
    methanol 59.51
    isopropanol 153.26
    water 0.45
    ethyl acetate 321.85
    n-propanol 148.57
    acetone 340.27
    n-butanol 185.87
    acetonitrile 186.99
    DMF 320.75
    toluene 561.97
    isobutanol 151.39
    1,4-dioxane 618.36
    methyl acetate 267.78
    THF 1131.75
    2-butanone 346.97
    n-pentanol 100.29
    sec-butanol 135.83
    n-hexane 77.56
    ethylene glycol 20.2
    NMP 310.24
    cyclohexane 186.39
    DMSO 154.41
    n-butyl acetate 398.19
    n-octanol 174.04
    chloroform 665.63
    n-propyl acetate 203.01
    acetic acid 67.13
    dichloromethane 522.59
    cyclohexanone 594.28
    propylene glycol 38.02
    isopropyl acetate 306.74
    DMAc 267.42
    2-ethoxyethanol 125.59
    isopentanol 175.49
    n-heptane 135.68
    ethyl formate 160.52
    1,2-dichloroethane 354.18
    n-hexanol 272.33
    2-methoxyethanol 188.67
    isobutyl acetate 205.9
    tetrachloromethane 194.14
    n-pentyl acetate 257.97
    transcutol 355.07
    n-heptanol 169.92
    ethylbenzene 268.27
    MIBK 297.39
    2-propoxyethanol 314.35
    tert-butanol 199.24
    MTBE 331.43
    2-butoxyethanol 205.0
    propionic acid 100.99
    o-xylene 330.49
    formic acid 13.49
    diethyl ether 339.13
    m-xylene 416.03
    p-xylene 328.57
    chlorobenzene 387.87
    dimethyl carbonate 149.1
    n-octane 59.42
    formamide 31.45
    cyclopentanone 704.59
    2-pentanone 344.0
    anisole 332.85
    cyclopentyl methyl ether 543.17
    gamma-butyrolactone 568.8
    1-methoxy-2-propanol 214.85
    pyridine 501.66
    3-pentanone 293.06
    furfural 364.83
    n-dodecane 46.6
    diethylene glycol 148.81
    diisopropyl ether 199.46
    tert-amyl alcohol 153.9
    acetylacetone 397.56
    n-hexadecane 55.64
    acetophenone 276.2
    methyl propionate 255.65
    isopentyl acetate 415.48
    trichloroethylene 555.55
    n-nonanol 166.84
    cyclohexanol 243.28
    benzyl alcohol 180.11
    2-ethylhexanol 210.69
    isooctanol 149.3
    dipropyl ether 347.03
    1,2-dichlorobenzene 349.83
    ethyl lactate 103.18
    propylene carbonate 322.28
    n-methylformamide 112.4
    2-pentanol 149.19
    n-pentane 94.53
    1-propoxy-2-propanol 283.64
    1-methoxy-2-propyl acetate 401.57
    2-(2-methoxypropoxy) propanol 209.43
    mesitylene 292.36
    ε-caprolactone 451.83
    p-cymene 248.03
    epichlorohydrin 520.29
    1,1,1-trichloroethane 443.3
    2-aminoethanol 47.43
    morpholine-4-carbaldehyde 398.97
    sulfolane 432.8
    2,2,4-trimethylpentane 55.21
    2-methyltetrahydrofuran 638.46
    n-hexyl acetate 360.11
    isooctane 66.05
    2-(2-butoxyethoxy)ethanol 244.11
    sec-butyl acetate 190.55
    tert-butyl acetate 339.06
    decalin 99.28
    glycerin 49.77
    diglyme 445.64
    acrylic acid 78.27
    isopropyl myristate 195.23
    n-butyric acid 192.89
    acetyl acetate 247.39
    di(2-ethylhexyl) phthalate 146.48
    ethyl propionate 222.73
    nitromethane 160.99
    1,2-diethoxyethane 280.88
    benzonitrile 291.0
    trioctyl phosphate 130.74
    1-bromopropane 332.45
    gamma-valerolactone 614.12
    n-decanol 131.89
    triethyl phosphate 153.92
    4-methyl-2-pentanol 133.3
    propionitrile 239.8
    vinylene carbonate 294.0
    1,1,2-trichlorotrifluoroethane 214.87
    DMS 267.34
    cumene 190.65
    2-octanol 131.29
    2-hexanone 233.44
    octyl acetate 214.33
    limonene 297.22
    1,2-dimethoxyethane 325.19
    ethyl orthosilicate 156.08
    tributyl phosphate 142.14
    diacetone alcohol 246.06
    N,N-dimethylaniline 229.6
    acrylonitrile 224.49
    aniline 287.66
    1,3-propanediol 93.98
    bromobenzene 484.55
    dibromomethane 415.99
    1,1,2,2-tetrachloroethane 426.54
    2-methyl-cyclohexyl acetate 274.36
    tetrabutyl urea 172.57
    diisobutyl methanol 162.73
    2-phenylethanol 288.43
    styrene 277.63
    dioctyl adipate 206.32
    dimethyl sulfate 177.07
    ethyl butyrate 297.47
    methyl lactate 111.98
    butyl lactate 165.18
    diethyl carbonate 197.47
    propanediol butyl ether 155.07
    triethyl orthoformate 231.55
    p-tert-butyltoluene 258.36
    methyl 4-tert-butylbenzoate 287.54
    morpholine 502.52
    tert-butylamine 172.93
    n-dodecanol 105.49
    dimethoxymethane 364.69
    ethylene carbonate 278.32
    cyrene 186.56
    2-ethoxyethyl acetate 292.16
    2-ethylhexyl acetate 358.04
    1,2,4-trichlorobenzene 362.98
    4-methylpyridine 540.93
    dibutyl ether 248.84
    2,6-dimethyl-4-heptanol 162.73
    DEF 286.24
    dimethyl isosorbide 428.62
    tetrachloroethylene 289.93
    eugenol 220.16
    triacetin 266.38
    span 80 192.79
    1,4-butanediol 41.81
    1,1-dichloroethane 380.52
    2-methyl-1-pentanol 107.48
    methyl formate 110.38
    2-methyl-1-butanol 152.08
    n-decane 76.1
    butyronitrile 262.22
    3,7-dimethyl-1-octanol 175.17
    1-chlorooctane 187.26
    1-chlorotetradecane 87.93
    n-nonane 75.42
    undecane 58.22
    tert-butylcyclohexane 90.01
    cyclooctane 110.7
    cyclopentanol 246.04
    tetrahydropyran 673.37
    tert-amyl methyl ether 237.52
    2,5,8-trioxanonane 307.72
    1-hexene 162.8
    2-isopropoxyethanol 126.12
    2,2,2-trifluoroethanol 45.66
    methyl butyrate 245.82

    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
Helichrysum italicum (Yugoslavia) 8023-95-8 Helichrysum italicum (Roth) G. Don (H. angustifolium D.C.), fam.Asteraceae 4.0%
Helichrysum italicum 1a 8023-95-8 Helichrysum italicum (Roth) G. Don ssp. italicum, fam. Asteraceae 1.84%
Helichrysum italicum 1b 8023-95-8 Helichrysum italicum ssp. microphyllum (Willd.) Nyman, fam. Asteraceae 1.08%
Helichrysum italicum (Croatia) 1a 8023-95-8 Helichrysum italicum (Roth) G. Don, fam. Asteraceae (Compositae) 1.5%
Helichrysum italicum (France-Corsica) 8025-95-8 Helichyrsum italicum (Roth) G. Don ssp.italicum, fam. Asteraceae (Compos.) 2.6%
Peppermint (Bulgaria) 5a hydrodistilled 8006-90-4 Mentha piperita L. cultivar 'Zefir', fam. Lamiaceae (Labiatae) 0.1%