Isobisabolene

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  • Identifiers

    CAS number
    6009-90-1

    Molecular formula
    C15H24

    SMILES
    CC(=CCCC(=C)C1CCC(=C)CC1)C

  • Odor profile

    Woody 68.43%
    Sweet 55.59%
    Citrus 52.72%
    Herbal 47.65%
    Green 45.5%
    Floral 43.99%
    Balsamic 42.37%
    Fresh 41.35%
    Oily 39.18%
    Terpenic 38.3%

    Scent© AI

  • Properties

    XLogP3-AA
    5.5

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    272°C

    Flash point est.
    100.75 ˚C

  • Synonyms

    • Isobisabolene
    • 6009-90-1
    • DTXSID201346788
    • 3(15),7(14),10-Bisabolatriene

  • Applications

    Isobisabolene (CAS 6009-90-1) is a sesquiterpene hydrocarbon used mainly as a fragrance and flavor ingredient in perfumery, cosmetics and personal care (woody, herbal, slightly spicy-citrus nuances) and as a trace flavor modulator in foods and beverages; as a renewable chemical building block to prepare derivatives such as epoxides, bisabolene alcohols/ketones and Diels-Alder adducts for terpene resins, adhesives and plasticizers; as a precursor that can be hydrogenated to bisabolane-type hydrocarbons targeted for drop-in middle-distillate biofuels; as a terpene-based compatibilizer or co-solvent for low-VOC coatings and inks; as a reference standard in GC-MS/GC-FID profiling of essential oils; and as a research substrate in isoprenoid biotechnology, antimicrobial and insect-activity screening, or terpene-based agrochemical adjuvants (subject to local regulations).

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 845.77
    methanol 323.16
    isopropanol 794.17
    water 0.01
    ethyl acetate 2581.29
    n-propanol 827.96
    acetone 891.91
    n-butanol 1176.23
    acetonitrile 425.27
    DMF 354.62
    toluene 2104.71
    isobutanol 579.37
    1,4-dioxane 3536.48
    methyl acetate 922.53
    THF 4370.88
    2-butanone 1301.27
    n-pentanol 648.45
    sec-butanol 870.42
    n-hexane 1139.34
    ethylene glycol 15.59
    NMP 336.4
    cyclohexane 1571.25
    DMSO 333.9
    n-butyl acetate 3284.92
    n-octanol 367.06
    chloroform 2178.12
    n-propyl acetate 1031.43
    acetic acid 189.11
    dichloromethane 1871.87
    cyclohexanone 1527.25
    propylene glycol 64.95
    isopropyl acetate 1900.93
    DMAc 534.34
    2-ethoxyethanol 615.21
    isopentanol 1045.74
    n-heptane 1119.1
    ethyl formate 433.63
    1,2-dichloroethane 1443.53
    n-hexanol 1588.01
    2-methoxyethanol 803.58
    isobutyl acetate 734.14
    tetrachloromethane 427.15
    n-pentyl acetate 892.97
    transcutol 4749.66
    n-heptanol 430.25
    ethylbenzene 799.24
    MIBK 1134.82
    2-propoxyethanol 1594.94
    tert-butanol 1267.5
    MTBE 4000.62
    2-butoxyethanol 614.09
    propionic acid 211.81
    o-xylene 774.25
    formic acid 21.85
    diethyl ether 5627.82
    m-xylene 1132.1
    p-xylene 722.22
    chlorobenzene 819.64
    dimethyl carbonate 185.91
    n-octane 231.8
    formamide 46.09
    cyclopentanone 999.61
    2-pentanone 1659.54
    anisole 1096.08
    cyclopentyl methyl ether 2396.27
    gamma-butyrolactone 701.99
    1-methoxy-2-propanol 828.59
    pyridine 1767.6
    3-pentanone 1247.89
    furfural 534.72
    n-dodecane 98.79
    diethylene glycol 336.05
    diisopropyl ether 2013.55
    tert-amyl alcohol 1098.11
    acetylacetone 1128.66
    n-hexadecane 119.91
    acetophenone 555.3
    methyl propionate 948.62
    isopentyl acetate 2744.91
    trichloroethylene 1763.26
    n-nonanol 388.47
    cyclohexanol 986.31
    benzyl alcohol 365.02
    2-ethylhexanol 1325.85
    isooctanol 380.64
    dipropyl ether 4992.16
    1,2-dichlorobenzene 600.22
    ethyl lactate 186.19
    propylene carbonate 527.37
    n-methylformamide 131.68
    2-pentanol 1045.53
    n-pentane 945.66
    1-propoxy-2-propanol 1723.64
    1-methoxy-2-propyl acetate 2362.05
    2-(2-methoxypropoxy) propanol 765.1
    mesitylene 649.48
    ε-caprolactone 1254.29
    p-cymene 609.76
    epichlorohydrin 1561.03
    1,1,1-trichloroethane 1426.52
    2-aminoethanol 87.24
    morpholine-4-carbaldehyde 736.6
    sulfolane 509.92
    2,2,4-trimethylpentane 326.9
    2-methyltetrahydrofuran 3634.37
    n-hexyl acetate 1146.06
    isooctane 332.42
    2-(2-butoxyethoxy)ethanol 1157.26
    sec-butyl acetate 1084.58
    tert-butyl acetate 2029.64
    decalin 456.24
    glycerin 66.79
    diglyme 2320.47
    acrylic acid 91.5
    isopropyl myristate 566.1
    n-butyric acid 859.05
    acetyl acetate 866.59
    di(2-ethylhexyl) phthalate 297.21
    ethyl propionate 976.54
    nitromethane 291.35
    1,2-diethoxyethane 5266.01
    benzonitrile 492.01
    trioctyl phosphate 187.34
    1-bromopropane 2055.24
    gamma-valerolactone 1170.47
    n-decanol 286.05
    triethyl phosphate 475.58
    4-methyl-2-pentanol 640.73
    propionitrile 638.09
    vinylene carbonate 358.07
    1,1,2-trichlorotrifluoroethane 420.76
    DMS 507.17
    cumene 462.39
    2-octanol 292.87
    2-hexanone 1067.29
    octyl acetate 556.0
    limonene 1195.52
    1,2-dimethoxyethane 2052.95
    ethyl orthosilicate 617.84
    tributyl phosphate 297.27
    diacetone alcohol 949.9
    N,N-dimethylaniline 598.21
    acrylonitrile 348.01
    aniline 871.93
    1,3-propanediol 297.19
    bromobenzene 1083.29
    dibromomethane 1562.92
    1,1,2,2-tetrachloroethane 1594.35
    2-methyl-cyclohexyl acetate 1038.56
    tetrabutyl urea 353.29
    diisobutyl methanol 819.07
    2-phenylethanol 742.45
    styrene 918.36
    dioctyl adipate 613.61
    dimethyl sulfate 149.57
    ethyl butyrate 2290.18
    methyl lactate 159.16
    butyl lactate 355.93
    diethyl carbonate 989.86
    propanediol butyl ether 316.54
    triethyl orthoformate 1503.45
    p-tert-butyltoluene 657.92
    methyl 4-tert-butylbenzoate 531.17
    morpholine 3495.8
    tert-butylamine 1301.67
    n-dodecanol 228.31
    dimethoxymethane 1102.59
    ethylene carbonate 406.19
    cyrene 275.96
    2-ethoxyethyl acetate 1260.76
    2-ethylhexyl acetate 2299.59
    1,2,4-trichlorobenzene 669.33
    4-methylpyridine 1698.24
    dibutyl ether 2229.04
    2,6-dimethyl-4-heptanol 819.07
    DEF 1236.78
    dimethyl isosorbide 1295.7
    tetrachloroethylene 916.42
    eugenol 356.78
    triacetin 641.08
    span 80 587.21
    1,4-butanediol 65.1
    1,1-dichloroethane 1429.65
    2-methyl-1-pentanol 718.27
    methyl formate 90.19
    2-methyl-1-butanol 868.87
    n-decane 211.1
    butyronitrile 1088.57
    3,7-dimethyl-1-octanol 628.83
    1-chlorooctane 596.19
    1-chlorotetradecane 218.25
    n-nonane 235.31
    undecane 135.17
    tert-butylcyclohexane 433.73
    cyclooctane 613.99
    cyclopentanol 513.31
    tetrahydropyran 5339.37
    tert-amyl methyl ether 2508.2
    2,5,8-trioxanonane 1433.76
    1-hexene 2066.63
    2-isopropoxyethanol 565.67
    2,2,2-trifluoroethanol 31.25
    methyl butyrate 1032.22

    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
Thymus mongolicus (China) 2 Thymus mongolicus Ronn., fam. Lamiaceae (Labiatae) 0.71%