alpha-Bisabolene

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  • Identifiers

    CAS number
    17627-44-0

    Molecular formula
    C15H24

    SMILES
    CC1=CCC(CC1)C(=CCC=C(C)C)C

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • Carbowax: 1724.0

  • Odor profile

    Woody 75.12%
    Sweet 72.28%
    Floral 65.6%
    Citrus 63.47%
    Tropical 56.3%
    Herbal 55.39%
    Balsamic 54.48%
    Terpenic 50.17%
    Spicy 50.01%
    Fresh 47.83%

    Scent© AI

  • Properties

    XLogP3-AA
    5.2

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    261°C

    Flash point est.
    106.19 ˚C

  • Synonyms

    • alpha-Bisabolene
    • 17627-44-0
    • alpha1-Bisabolene
    • 1-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohexene
    • 1,8,12-Bisabolatriene
    • SUQ209P6FX
    • DTXSID1051800
    • EINECS 241-610-9
    • Cyclohexene, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-
    • 6-Methyl-2-(4-methylcyclohex-3-enyl)hept-2,5-diene
    • alpha-Bisabolen
    • Cyclohexene, 4-(1,5-dimethyl-1,4-hexadien-1-yl)-1-methyl-
    • .alpha.-Bisabolene
    • bisabola-4,7(11),9-triene
    • CHEBI:49240
    • UNII-SUQ209P6FX
    • .ALPHA.1-BISABOLENE
    • 4-(1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene
    • 2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-
    • DTXCID7030355
    • NS00012919
    • NS00100376

  • Applications

    alpha-Bisabolene (CAS 17627-44-0) is a sesquiterpene hydrocarbon used widely as a fragrance ingredient in perfumes, cosmetics, and personal care (woody, warm, slightly sweet notes) and as a flavor modifier in foods and beverages; in the flavor–fragrance industry it also serves as a versatile intermediate for synthesizing other aroma chemicals and for chemical derivatization to tune scent profiles; in biotechnology and energy, alpha-bisabolene can be produced by fermentation and hydrogenated to bisabolane, a diesel/jet-like biofuel candidate and a starting point for bio-based materials; biologically, numerous preclinical in vitro/in vivo studies report anti-inflammatory, antimicrobial, antioxidant, and insect-repellent/insecticidal activities, suggesting utility in skin-care formulations, adjunct natural preservation, and crop protection, though concrete uses must follow safety limits and local regulations; additionally, it can be blended as a fragrance/flavor booster in household cleaners, scented candles, and diffusers thanks to its moderate volatility and good compatibility with essential-oil solvent systems.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 141.52
    methanol 54.15
    isopropanol 126.79
    water 0.01
    ethyl acetate 579.84
    n-propanol 142.74
    acetone 179.64
    n-butanol 225.49
    acetonitrile 96.88
    DMF 69.34
    toluene 787.08
    isobutanol 102.79
    1,4-dioxane 941.27
    methyl acetate 223.66
    THF 1159.33
    2-butanone 315.31
    n-pentanol 151.19
    sec-butanol 169.66
    n-hexane 462.24
    ethylene glycol 4.39
    NMP 108.74
    cyclohexane 622.38
    DMSO 83.3
    n-butyl acetate 1017.94
    n-octanol 140.26
    chloroform 738.86
    n-propyl acetate 299.6
    acetic acid 43.58
    dichloromethane 564.41
    cyclohexanone 453.09
    propylene glycol 17.7
    isopropyl acetate 470.24
    DMAc 155.33
    2-ethoxyethanol 135.46
    isopentanol 225.15
    n-heptane 560.47
    ethyl formate 92.07
    1,2-dichloroethane 412.74
    n-hexanol 433.22
    2-methoxyethanol 153.36
    isobutyl acetate 253.6
    tetrachloromethane 152.84
    n-pentyl acetate 291.59
    transcutol 1369.85
    n-heptanol 150.06
    ethylbenzene 396.11
    MIBK 313.29
    2-propoxyethanol 388.61
    tert-butanol 218.43
    MTBE 846.45
    2-butoxyethanol 179.62
    propionic acid 50.81
    o-xylene 363.03
    formic acid 5.27
    diethyl ether 1193.92
    m-xylene 460.54
    p-xylene 362.28
    chlorobenzene 309.62
    dimethyl carbonate 50.97
    n-octane 123.86
    formamide 9.97
    cyclopentanone 308.12
    2-pentanone 388.12
    anisole 462.72
    cyclopentyl methyl ether 707.1
    gamma-butyrolactone 189.79
    1-methoxy-2-propanol 176.9
    pyridine 554.28
    3-pentanone 343.83
    furfural 165.88
    n-dodecane 58.94
    diethylene glycol 93.31
    diisopropyl ether 551.85
    tert-amyl alcohol 238.64
    acetylacetone 306.06
    n-hexadecane 71.29
    acetophenone 242.11
    methyl propionate 225.46
    isopentyl acetate 875.46
    trichloroethylene 578.09
    n-nonanol 154.39
    cyclohexanol 249.02
    benzyl alcohol 128.62
    2-ethylhexanol 468.27
    isooctanol 136.82
    dipropyl ether 1570.86
    1,2-dichlorobenzene 261.5
    ethyl lactate 62.95
    propylene carbonate 150.71
    n-methylformamide 24.53
    2-pentanol 225.99
    n-pentane 311.91
    1-propoxy-2-propanol 478.99
    1-methoxy-2-propyl acetate 710.6
    2-(2-methoxypropoxy) propanol 317.8
    mesitylene 308.96
    ε-caprolactone 380.35
    p-cymene 334.65
    epichlorohydrin 408.07
    1,1,1-trichloroethane 512.73
    2-aminoethanol 18.6
    morpholine-4-carbaldehyde 230.35
    sulfolane 167.25
    2,2,4-trimethylpentane 138.33
    2-methyltetrahydrofuran 998.66
    n-hexyl acetate 415.52
    isooctane 121.93
    2-(2-butoxyethoxy)ethanol 384.72
    sec-butyl acetate 352.03
    tert-butyl acetate 586.0
    decalin 247.4
    glycerin 19.95
    diglyme 776.73
    acrylic acid 25.74
    isopropyl myristate 253.08
    n-butyric acid 175.13
    acetyl acetate 261.2
    di(2-ethylhexyl) phthalate 153.68
    ethyl propionate 298.49
    nitromethane 68.69
    1,2-diethoxyethane 1600.97
    benzonitrile 170.97
    trioctyl phosphate 88.42
    1-bromopropane 633.41
    gamma-valerolactone 331.65
    n-decanol 119.21
    triethyl phosphate 216.62
    4-methyl-2-pentanol 166.96
    propionitrile 146.66
    vinylene carbonate 110.37
    1,1,2-trichlorotrifluoroethane 132.62
    DMS 207.5
    cumene 259.82
    2-octanol 109.97
    2-hexanone 337.57
    octyl acetate 246.53
    limonene 561.91
    1,2-dimethoxyethane 517.21
    ethyl orthosilicate 272.61
    tributyl phosphate 128.45
    diacetone alcohol 258.37
    N,N-dimethylaniline 294.73
    acrylonitrile 83.67
    aniline 268.19
    1,3-propanediol 55.84
    bromobenzene 440.06
    dibromomethane 502.61
    1,1,2,2-tetrachloroethane 562.8
    2-methyl-cyclohexyl acetate 475.35
    tetrabutyl urea 159.75
    diisobutyl methanol 288.24
    2-phenylethanol 275.63
    styrene 400.84
    dioctyl adipate 302.31
    dimethyl sulfate 50.05
    ethyl butyrate 775.68
    methyl lactate 47.24
    butyl lactate 118.21
    diethyl carbonate 359.74
    propanediol butyl ether 105.61
    triethyl orthoformate 565.95
    p-tert-butyltoluene 347.01
    methyl 4-tert-butylbenzoate 271.15
    morpholine 837.87
    tert-butylamine 247.69
    n-dodecanol 101.41
    dimethoxymethane 226.46
    ethylene carbonate 117.78
    cyrene 123.8
    2-ethoxyethyl acetate 414.63
    2-ethylhexyl acetate 852.37
    1,2,4-trichlorobenzene 301.74
    4-methylpyridine 512.39
    dibutyl ether 807.52
    2,6-dimethyl-4-heptanol 288.24
    DEF 300.09
    dimethyl isosorbide 565.89
    tetrachloroethylene 309.58
    eugenol 167.33
    triacetin 276.38
    span 80 244.09
    1,4-butanediol 16.26
    1,1-dichloroethane 393.25
    2-methyl-1-pentanol 202.73
    methyl formate 19.06
    2-methyl-1-butanol 196.62
    n-decane 117.01
    butyronitrile 246.04
    3,7-dimethyl-1-octanol 221.12
    1-chlorooctane 274.53
    1-chlorotetradecane 119.84
    n-nonane 126.84
    undecane 78.07
    tert-butylcyclohexane 219.45
    cyclooctane 306.35
    cyclopentanol 127.47
    tetrahydropyran 1397.78
    tert-amyl methyl ether 686.61
    2,5,8-trioxanonane 555.82
    1-hexene 719.03
    2-isopropoxyethanol 140.79
    2,2,2-trifluoroethanol 9.12
    methyl butyrate 295.97

    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
Abies semenovii Abies semenovii L., fam. Pinaceae 0.6%
Bergamot (Italy) 1 8007-75-8 Citrus bergamia Risso et Poiteau, fam. Rutaceae 0.01%
Bergamot (Italy) 3 8007-75-8 Citrus bergamia Risso et Poiteau, fam. Rutaceae 0.01%
Capillipedium foetidum Capillipedium foetidum (Lisboa) Raiz & Jain, fam. Poaceae (Gramineae) 0.45%
Carrot seed (France) 1 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 3.38%
Mandarin (Spain) 1 8008-31-9 Citrus deliciosa Tenore (C. reticulata Blanco, cv.mandarin), fam. Rutaceae 0.01%
Homalomena aromatica rhizome (Vietnam) Homalomena aromatica Schott. (Calla aromatica), fam. Araceae 0.05%
Lavandula lanata (Spain) 1 Lavandula lanata Boiss., fam. Lamiaceae (Labiatae) 0.2%
Rosemary (Spain) 3 8000-25-7 Rosmarinus officinalis L., fam. Lamiaceae (Labiatae) 0.04%
Santolina canescens Santolina rosmarinifolia (L.) ssp. canescens (Lag.) Nyman, fam. Asteraceae 0.2%
Santolina pectina Santolina pectina Lag., fam. Asteraceae (Compositae) 1.4%
Santolina semidentata Santolina semidentata Hoffmanns. & Link, fam. Asteraceae (Compositae) 1.1%
Spike lavender (Spain) 2 8016-78-2 Lavandula latifolia Medikus (L. spica D.C.), fam. Lamiaceae (Labiatae) 1.9%
Vanillosmopsis arborea bark Vanillosmopsis arborea Baker, fam. Asteraceae (Compositae) 1.0%
Oregano, spanish (Italy) 4 8007-11-2 Coridothymus capitatus Rchb. (Thymus capitatus Hoffm. et Link.), Lamiaceae 0.36%
Carrot seed 2 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 1.0%
Pepper, black 3 8006-82-4 Piper nigrum L., fam. Piperaceae 0.6%
Pepper, black (India) 1 8006-82-4 Piper nigrum L., fam. Piperaceae 1.0%
Basil (China) 8015-73-4 Ocimum basilicum L., fam. Lamiaceae (Labiatae) 0.92%
Thymus mongolicus (China) 2 Thymus mongolicus Ronn., fam. Lamiaceae (Labiatae) 0.4%
Celery seed (Egypt) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.12%
Basil (Egypt) 2 8015-73-4 Ocimum basilicum L., fam. Lamiaceae (Labiatae) 1.29%
Basil (Egypt) 3b absolute 8015-73-4 Ocimum basilicum L., fam. Lamiaceae (Labiatae) 0.32%
Hyssop (Montenegro) 8006-83-5 Hyssopus officinalis L., fam. Lamiaceae (Labiatae) 0.04%
Cardamom, large (Nepalese) (India) 2 Amomum subulatum Roxb., fam. Zingiberaceae 0.35%
Thyme (Hungary) 1a 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.8%
Thyme (Hungary) 1b 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.4%
Savory, summer (Poland) 8016-68-0 Satureja hortensis L., cv. Saturn, fam. Lamiaceae (Labiatae) 0.01%
Ginger (Australia) 3 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 10.83%
Thymus serpyllum (France) Thymus serpyllum L., fam. Lamiaceae (Labiatae) 0.05%
Annona squamosa leaf Annona squamosa L., fam. Annonaceae (sweetsop or custard apple) 3.2%
Lime (Mexican, West Indian, Key) (Peru) 8008-26-2 Citrus aurantifolia (Christm.) Swingle, fam. Rutaceae 0.11%
Basil (Benin) 1b 8015-73-4 Ocimum basilicum L., fam. Lamiaceae (Labiatae) 0.5%
Lemon (Italy-Sicily) 12a Femminello 84929-31-7 Citrus limon (L.) Burm. f., cultivar Femminello, fam. Rutaceae 0.05%
Lemon (Italy-Sicily) 12b Lo Porto 84929-31-7 Citrus limon (L.) Burm. f., cultivar Lo Porto, fam. Rutaceae 0.07%
Lemon (Italy-Sicily) 12c Monachello 84929-31-7 Citrus limon (L.) Burm. f., cultivar Monachello, fam. Rutaceae 0.04%
Guava fruit (Reunion island) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.6%
Cajuput (Vietnam) 1 8008-98-8 Melaleuca cajuputi Powell, var. cajuputi, fam. Myrtaceae 0.05%
Lemon (France-Corsica) 1i Panache 84929-31-7 Citrus limon (L.) Burm. f., cultivar Panache, fam. Rutaceae 0.2%
Pepper, black (India) 5a 8006-82-4 Piper nigrum L., cultivar 'Karimunda', fam. Piperaceae 2.7%
Pepper, black (India) 5d 8006-82-4 Piper nigrum L., cultivar 'Arakulam', fam. Piperaceae 0.2%
Laurel leaf (Turkey) 4 8006-78-8 Laurus nobilis L., fam. Lauraceae 0.2%
Carrot umbel (Poland) 8015-88-1 Daucus carota L. ssp. carota, fam. Apiaceae (Umbelliferae) 0.03%
Pepper, black (India) 7b cv. Ottaplackal 8006-82-4 Piper nigrum L., cultivar Ottaplackal, fam. Piperaceae 0.7%
Pepper, black (India) 7c cv. Kuthiravally Piper nigrum L., cultivar Kuthiravally, fam. Piperaceae 4.5%
Pepper, black (India) 7d cv. Cheriakaniakadan 8006-82-4 Piper nigrum L., cultivar Cheriakaniakadan, fam. Piperceae 1.7%
Hedyosmum mexicanum (Costa Rica) 1a leaf Hedyosmum mexicanum Cordemoy, fam. Chloranthaceae 0.1%
Hedyosmum mexicanum (Costa Rica) 1b fruit Hedyosmum mexicanum Cordemoy, fam. Chloranthaceae 0.1%
Hedyosmum bonplandianum (Costa Rica) Hedyosmum bonplandianum Kunth, fam. Chloranthaceae 10.3%
Teucrium salviastrum (Portugal) Teucrium salviastrum Schreber, fam. Lamiaceae (Lagiatae) 0.1%