beta-Isocomene

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    74311-15-2

    Molecular formula
    C15H24

    SMILES
    C[C@@H]1CC[C@@]2([C@]13CCC[C@]3(CC2=C)C)C

    Retention indicies (RI)

    • DB5: 1406.0

  • Odor profile

    Woody 82.4%
    Dry 47.74%
    Amber 46.71%
    Sweet 37.0%
    Cedar 36.97%
    Musk 31.26%
    Spicy 30.2%
    Vetiver 28.48%
    Sandalwood 28.05%
    Camphoreous 26.41%

    Scent© AI

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    10.43 (weak base)

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point est.
    109.48 ˚C

  • Synonyms

    • beta-isocomene
    • (+-)-beta-Isocomene
    • .beta.-Isocomene
    • 71596-72-0
    • Cyclopenta(c)pentalene, decahydro-1,3a,5a-trimethyl-4-methylene-, (1alpha,3aalpha,5abeta,8aR*)-(+-)-
    • (1R,2R,5S,8S)-2,5,8-trimethyl-6-methylidenetricyclo(6.3.0.01,5)undecane
    • (1R,2R,5S,8S)-2,5,8-trimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane
    • (1S,8AS)-decahydro-1b,3abeta,5aalpha-trimethyl-4-methylenecyclopenta(c)pentalene
    • (1S,8AS)-decahydro-1b,3abeta,5aalpha-trimethyl-4-methylenecyclopenta[c]pentalene
    • (1S,8AS)-decahydro-1I2,3abeta,5aalpha-trimethyl-4-methylenecyclopenta(c)pentalene
    • (1S,8AS)-decahydro-1I2,3abeta,5aalpha-trimethyl-4-methylenecyclopenta[c]pentalene
    • 74311-15-2

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 504.89
    methanol 577.72
    isopropanol 434.64
    water 5.35
    ethyl acetate 827.99
    n-propanol 492.2
    acetone 1006.91
    n-butanol 492.06
    acetonitrile 872.42
    DMF 1100.13
    toluene 1062.64
    isobutanol 376.36
    1,4-dioxane 1710.48
    methyl acetate 670.83
    THF 3342.54
    2-butanone 707.92
    n-pentanol 228.71
    sec-butanol 302.48
    n-hexane 123.33
    ethylene glycol 100.71
    NMP 895.23
    cyclohexane 297.57
    DMSO 555.29
    n-butyl acetate 750.66
    n-octanol 202.55
    chloroform 1712.95
    n-propyl acetate 405.61
    acetic acid 354.46
    dichloromethane 1580.25
    cyclohexanone 1287.25
    propylene glycol 108.11
    isopropyl acetate 742.02
    DMAc 563.12
    2-ethoxyethanol 333.11
    isopentanol 426.9
    n-heptane 138.85
    ethyl formate 470.44
    1,2-dichloroethane 1072.71
    n-hexanol 497.21
    2-methoxyethanol 711.54
    isobutyl acetate 369.3
    tetrachloromethane 555.48
    n-pentyl acetate 429.59
    transcutol 823.66
    n-heptanol 250.9
    ethylbenzene 339.66
    MIBK 677.34
    2-propoxyethanol 832.82
    tert-butanol 505.82
    MTBE 700.55
    2-butoxyethanol 441.68
    propionic acid 335.89
    o-xylene 465.84
    formic acid 145.93
    diethyl ether 964.13
    m-xylene 733.56
    p-xylene 423.66
    chlorobenzene 943.18
    dimethyl carbonate 473.93
    n-octane 54.8
    formamide 246.81
    cyclopentanone 1789.43
    2-pentanone 796.0
    anisole 613.28
    cyclopentyl methyl ether 1360.71
    gamma-butyrolactone 1739.12
    1-methoxy-2-propanol 613.12
    pyridine 1298.6
    3-pentanone 602.54
    furfural 1143.52
    n-dodecane 37.59
    diethylene glycol 459.92
    diisopropyl ether 434.13
    tert-amyl alcohol 307.15
    acetylacetone 989.3
    n-hexadecane 45.03
    acetophenone 436.8
    methyl propionate 655.77
    isopentyl acetate 719.81
    trichloroethylene 1569.94
    n-nonanol 194.21
    cyclohexanol 487.82
    benzyl alcohol 331.43
    2-ethylhexanol 317.02
    isooctanol 220.66
    dipropyl ether 615.57
    1,2-dichlorobenzene 787.93
    ethyl lactate 191.72
    propylene carbonate 838.46
    n-methylformamide 603.39
    2-pentanol 334.82
    n-pentane 177.22
    1-propoxy-2-propanol 574.14
    1-methoxy-2-propyl acetate 833.38
    2-(2-methoxypropoxy) propanol 328.41
    mesitylene 505.63
    ε-caprolactone 989.22
    p-cymene 280.23
    epichlorohydrin 1597.63
    1,1,1-trichloroethane 1234.88
    2-aminoethanol 185.61
    morpholine-4-carbaldehyde 1001.56
    sulfolane 1262.52
    2,2,4-trimethylpentane 81.76
    2-methyltetrahydrofuran 1554.23
    n-hexyl acetate 482.5
    isooctane 110.59
    2-(2-butoxyethoxy)ethanol 427.72
    sec-butyl acetate 338.4
    tert-butyl acetate 839.9
    decalin 121.39
    glycerin 171.59
    diglyme 940.25
    acrylic acid 291.15
    isopropyl myristate 250.94
    n-butyric acid 583.57
    acetyl acetate 627.71
    di(2-ethylhexyl) phthalate 197.37
    ethyl propionate 430.86
    nitromethane 842.43
    1,2-diethoxyethane 582.3
    benzonitrile 671.06
    trioctyl phosphate 162.15
    1-bromopropane 744.35
    gamma-valerolactone 1711.89
    n-decanol 143.78
    triethyl phosphate 244.9
    4-methyl-2-pentanol 283.02
    propionitrile 811.73
    vinylene carbonate 792.33
    1,1,2-trichlorotrifluoroethane 604.63
    DMS 498.57
    cumene 236.29
    2-octanol 166.03
    2-hexanone 389.01
    octyl acetate 263.41
    limonene 355.9
    1,2-dimethoxyethane 823.96
    ethyl orthosilicate 258.62
    tributyl phosphate 198.13
    diacetone alcohol 541.19
    N,N-dimethylaniline 379.3
    acrylonitrile 864.07
    aniline 671.67
    1,3-propanediol 344.75
    bromobenzene 1095.03
    dibromomethane 1083.92
    1,1,2,2-tetrachloroethane 1059.15
    2-methyl-cyclohexyl acetate 392.73
    tetrabutyl urea 228.95
    diisobutyl methanol 253.18
    2-phenylethanol 512.29
    styrene 417.69
    dioctyl adipate 271.4
    dimethyl sulfate 522.7
    ethyl butyrate 498.88
    methyl lactate 280.3
    butyl lactate 256.68
    diethyl carbonate 321.64
    propanediol butyl ether 239.01
    triethyl orthoformate 390.54
    p-tert-butyltoluene 309.02
    methyl 4-tert-butylbenzoate 503.76
    morpholine 1498.47
    tert-butylamine 404.74
    n-dodecanol 112.54
    dimethoxymethane 1329.09
    ethylene carbonate 753.55
    cyrene 321.75
    2-ethoxyethyl acetate 554.22
    2-ethylhexyl acetate 577.11
    1,2,4-trichlorobenzene 784.51
    4-methylpyridine 1240.64
    dibutyl ether 340.89
    2,6-dimethyl-4-heptanol 253.18
    DEF 646.31
    dimethyl isosorbide 754.55
    tetrachloroethylene 826.44
    eugenol 386.11
    triacetin 397.35
    span 80 283.19
    1,4-butanediol 110.21
    1,1-dichloroethane 1068.27
    2-methyl-1-pentanol 211.14
    methyl formate 553.68
    2-methyl-1-butanol 347.78
    n-decane 66.87
    butyronitrile 818.67
    3,7-dimethyl-1-octanol 235.86
    1-chlorooctane 212.79
    1-chlorotetradecane 98.3
    n-nonane 63.51
    undecane 48.36
    tert-butylcyclohexane 115.93
    cyclooctane 146.34
    cyclopentanol 565.95
    tetrahydropyran 1655.53
    tert-amyl methyl ether 436.66
    2,5,8-trioxanonane 559.34
    1-hexene 269.27
    2-isopropoxyethanol 260.77
    2,2,2-trifluoroethanol 216.12
    methyl butyrate 457.98

    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
Porophyllum ruderale (Brazil) 1b root Porophyllum ruderale Sass, fam. Asteraceae (Compositae) 8.9%
Conyza bonariensis (Brazil) Conyza bonariensis (L.) Cronquist, fam. Asteraceae (Compositae) 0.1%