trans-beta-Bergamotene

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  • Identifiers

    CAS number
    15438-94-5

    Molecular formula
    C15H24

    SMILES
    CC(=CCC[C@@]1([C@H]2CCC(=C)[C@@H]1C2)C)C

    Retention indicies (RI)

    • DB5: 1435.0
    • Carbowax: 1584.25

  • Odor profile

    Fragrance
    Woody 80.32%
    Sweet 55.48%
    Green 41.56%
    Balsamic 39.89%
    Herbal 39.31%
    Citrus 39.18%
    Oily 38.77%
    Spicy 38.14%
    Fresh 37.37%
    Terpenic 36.03%

     

    Flavor
    Woody 58.5%
    Wood 52.38%
    Spice 32.53%
    Herb 29.21%
    Balsamic 28.1%
    Balsam 25.09%
    Herbal 24.99%
    Fresh 24.45%
    Citrus 22.48%
    Low 22.31%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    9.69 (weak base)

    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

    • 87.63 ˚C est.

  • Synonyms

    • (E)-Bergamotene
    • exo-beta-bergamotene
    • HUX3KW3H6H
    • (+)-exo-beta-bergamotene
    • (-)-beta-trans-Bergamotene
    • 15438-94-5
    • beta-Bergamotene, trans-
    • UNII-HUX3KW3H6H
    • beta-trans-bergamotene
    • (1S,5S,6R)-6-Methyl-2-methylene-6-(4-methyl-3-penten-1-yl)bicyclo(3.1.1)heptane
    • Bicyclo(3.1.1)heptane, 6-methyl-2-methylene-6-(4-methyl-3-penten-1-yl)-, (1S,5S,6R)-
    • trans-beta-bergamotene
    • (1S,5S,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane
    • .beta.-trans-Bergamotene
    • (-)-.beta.-trans-Bergamotene
    • (E)-beta-bergamotene
    • EXO-.BETA.-BERGAMOTENE
    • CHEBI:193166
    • DGZBGCMPRYFWFF-SOUVJXGZSA-N
    • DTXSID701336982
    • .BETA.-BERGAMOTENE, TRANS-
    • C22617

  • Applications

    Trans-beta-Bergamotene is primarily considered as a fragrance component due to its citrus aroma; in industry it is commonly evaluated for use in perfumery as an odorant and may function as a flavor/aroma ingredient in approved formulations. It may be employed in cosmetics and personal care products as a fragrance ingredient, and may be incorporated into household products such as cleaners and air fresheners to impart a citrus note. Additionally, it can serve as an intermediate in the synthesis of other aroma compounds in industrial manufacturing, supporting fragrance-formulation development and related materials, subject to local regulations and formulation limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1634.62
    methanol 670.54
    isopropanol 1752.1
    water 0.21
    ethyl acetate 2603.23
    n-propanol 1621.52
    acetone 1645.44
    n-butanol 1969.77
    acetonitrile 854.58
    DMF 797.89
    toluene 2245.53
    isobutanol 1233.18
    1,4-dioxane 4256.53
    methyl acetate 1330.08
    THF 5173.35
    2-butanone 1740.82
    n-pentanol 812.19
    sec-butanol 1240.63
    n-hexane 656.75
    ethylene glycol 61.28
    NMP 463.83
    cyclohexane 1286.3
    DMSO 403.47
    n-butyl acetate 2646.16
    n-octanol 545.12
    chloroform 2668.58
    n-propyl acetate 979.0
    acetic acid 414.33
    dichloromethane 2057.71
    cyclohexanone 1740.99
    propylene glycol 168.07
    isopropyl acetate 1996.38
    DMAc 730.55
    2-ethoxyethanol 844.2
    isopentanol 1652.94
    n-heptane 671.83
    ethyl formate 681.64
    1,2-dichloroethane 1643.23
    n-hexanol 2119.79
    2-methoxyethanol 1483.69
    isobutyl acetate 755.16
    tetrachloromethane 607.62
    n-pentyl acetate 836.12
    transcutol 4555.32
    n-heptanol 590.47
    ethylbenzene 641.55
    MIBK 1435.55
    2-propoxyethanol 2317.1
    tert-butanol 1874.26
    MTBE 4020.13
    2-butoxyethanol 858.06
    propionic acid 458.87
    o-xylene 767.46
    formic acid 77.87
    diethyl ether 5503.9
    m-xylene 1297.95
    p-xylene 702.27
    chlorobenzene 1168.5
    dimethyl carbonate 455.86
    n-octane 179.82
    formamide 161.54
    cyclopentanone 1475.53
    2-pentanone 2007.32
    anisole 1046.59
    cyclopentyl methyl ether 2578.31
    gamma-butyrolactone 1195.82
    1-methoxy-2-propanol 1504.35
    pyridine 2120.76
    3-pentanone 1397.73
    furfural 849.15
    n-dodecane 100.05
    diethylene glycol 792.4
    diisopropyl ether 1897.52
    tert-amyl alcohol 1210.08
    acetylacetone 1475.69
    n-hexadecane 117.34
    acetophenone 580.01
    methyl propionate 1324.47
    isopentyl acetate 2290.47
    trichloroethylene 2095.97
    n-nonanol 516.4
    cyclohexanol 1299.55
    benzyl alcohol 486.36
    2-ethylhexanol 1226.19
    isooctanol 505.17
    dipropyl ether 3053.16
    1,2-dichlorobenzene 789.36
    ethyl lactate 265.92
    propylene carbonate 790.08
    n-methylformamide 373.72
    2-pentanol 1525.32
    n-pentane 924.43
    1-propoxy-2-propanol 1925.51
    1-methoxy-2-propyl acetate 2359.74
    2-(2-methoxypropoxy) propanol 850.0
    mesitylene 796.78
    ε-caprolactone 1391.13
    p-cymene 564.79
    epichlorohydrin 1928.04
    1,1,1-trichloroethane 1529.66
    2-aminoethanol 279.58
    morpholine-4-carbaldehyde 1125.55
    sulfolane 647.88
    2,2,4-trimethylpentane 309.46
    2-methyltetrahydrofuran 3670.16
    n-hexyl acetate 1155.99
    isooctane 407.8
    2-(2-butoxyethoxy)ethanol 1288.31
    sec-butyl acetate 920.41
    tert-butyl acetate 1982.47
    decalin 328.95
    glycerin 194.39
    diglyme 2335.04
    acrylic acid 226.11
    isopropyl myristate 507.74
    n-butyric acid 1308.29
    acetyl acetate 1080.36
    di(2-ethylhexyl) phthalate 314.38
    ethyl propionate 905.2
    nitromethane 570.42
    1,2-diethoxyethane 3603.43
    benzonitrile 723.21
    trioctyl phosphate 238.31
    1-bromopropane 1918.81
    gamma-valerolactone 1742.33
    n-decanol 382.13
    triethyl phosphate 420.15
    4-methyl-2-pentanol 1009.39
    propionitrile 1163.98
    vinylene carbonate 714.36
    1,1,2-trichlorotrifluoroethane 610.36
    DMS 712.05
    cumene 433.12
    2-octanol 392.97
    2-hexanone 896.3
    octyl acetate 537.59
    limonene 869.87
    1,2-dimethoxyethane 1884.65
    ethyl orthosilicate 496.72
    tributyl phosphate 322.76
    diacetone alcohol 1117.05
    N,N-dimethylaniline 573.64
    acrylonitrile 736.77
    aniline 1286.46
    1,3-propanediol 741.05
    bromobenzene 1377.15
    dibromomethane 1725.86
    1,1,2,2-tetrachloroethane 1631.05
    2-methyl-cyclohexyl acetate 810.15
    tetrabutyl urea 338.98
    diisobutyl methanol 813.5
    2-phenylethanol 939.82
    styrene 751.02
    dioctyl adipate 509.68
    dimethyl sulfate 291.21
    ethyl butyrate 1472.13
    methyl lactate 316.31
    butyl lactate 435.35
    diethyl carbonate 768.1
    propanediol butyl ether 523.89
    triethyl orthoformate 1068.75
    p-tert-butyltoluene 619.76
    methyl 4-tert-butylbenzoate 600.54
    morpholine 4254.94
    tert-butylamine 1697.61
    n-dodecanol 295.04
    dimethoxymethane 2026.17
    ethylene carbonate 757.04
    cyrene 345.15
    2-ethoxyethyl acetate 1289.2
    2-ethylhexyl acetate 1744.81
    1,2,4-trichlorobenzene 837.04
    4-methylpyridine 2066.42
    dibutyl ether 1537.47
    2,6-dimethyl-4-heptanol 813.5
    DEF 1298.96
    dimethyl isosorbide 1212.09
    tetrachloroethylene 1048.14
    eugenol 455.81
    triacetin 731.77
    span 80 618.64
    1,4-butanediol 164.95
    1,1-dichloroethane 1912.9
    2-methyl-1-pentanol 726.13
    methyl formate 262.9
    2-methyl-1-butanol 1277.05
    n-decane 198.34
    butyronitrile 1641.49
    3,7-dimethyl-1-octanol 769.55
    1-chlorooctane 505.44
    1-chlorotetradecane 211.18
    n-nonane 206.27
    undecane 134.95
    tert-butylcyclohexane 324.17
    cyclooctane 516.56
    cyclopentanol 912.64
    tetrahydropyran 5646.12
    tert-amyl methyl ether 1954.47
    2,5,8-trioxanonane 1387.18
    1-hexene 1245.38
    2-isopropoxyethanol 708.89
    2,2,2-trifluoroethanol 119.63
    methyl butyrate 903.94

    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
Ambrosia artemisiafolia Ambrosia artemisiafolia (Catinga de bode), fam. Asteraceae (Compositae) 0.26%
Artemisia monosperma Artemisia monosperma Del., fam. Asteraceae (Compositae) 0.2%
Lemon (Spain) 7 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.5%
Plectranthus barbatus (Brazil) 1 Plectranthus barbatus Andr. (Coleus barbatus), fam. Lamiaceae (Labiatae) 1.29%
Ocimum minimum (Brazil) Ocimum minimum (common name: Mangericao), fam. Lamiaceae (Labiatae) 0.64%
Lemon (USA) 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.37%
Lemon (USA-California) 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.37%
Lemon (Italy-Sicily) 8 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.35%
Etrog, leaf Citrus medica L., cultivar ethrog Engl., fam. Rutaceae 0.73%
Etrog, peel Citrus medica L., cultivar ethrog Engl., fam. Rutaceae 0.21%
Polygonum minus (Kesom) Polygonum minus Huds., fam. Polygonaceae 1.61%
Mandarin leaf (Petitgrain mandarin.) (Israel) 4 Citrus reticulata Blanco, cultivar Maya, fam. Rutaceae 0.02%
Mandarin leaf (Petitgrain mandarin.) (Israel) 7 Citrus reticulata Blanco, cultivar Nectarine, fam. Rutaceae 0.03%
Pistacia lentiscus (Spain) 1a leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.2%
Tagetes 2 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.01%
Basil (Israel) 8015-73-4 Ocimum basilicum L., fam. Lamiaceae (Labiatae) 0.01%
Carrot seed (France) 4 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.19%
Carrot seed (France) 3 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 2.84%
Lemon (Italy-Sicily) 2 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.23%
Carrot seed 2 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.15%
Pepper, black 3 8006-82-4 Piper nigrum L., fam. Piperaceae 0.01%
Orange, bitter (Italy) 72968-50-4 Citrus aurantium L., ssp. amara Engl., fam. Rutaceae 0.01%
Origanum syriacum (Turkey) 2 Origanum syriacum L. var. bevanii (Holmes) Ietswaart, fam. Lamiaceae 0.02%
Cumin (Egypt) 4 8014-30-9 Cuminum cyminum L., Fam. Apiaceae (Umbelliferae) 0.31%
Copaiba (Colombia) 8001-61-4 Copaifera officinalis L., fam. Legumiosae (Papilionaceae) 0.41%
Grapefruit leaf (Mauritius) 90045-43-5 Citrus paradisi Macfayden, fam. Rutaceae 0.01%
Orange leaf, sweet (Mauritius) Citrus sinensis (L.) Osbeck, fam. Rutaceae 1.15%
Lemon 1 84929-31-7 Citrus limon (L.) Burm. f., cultivar Eureka, fam. Rutaceae 0.12%
Lemon (Uruguay) 6 84929-31-7 Citrus limon (L.) Burm. f., cultivar Ferres, fam. Rutaceae 0.3%
Phoebe 1 Phoebe porosa Mez. (syn. Oreodaphne porosa Nees et Mart.), fam. Lauraceae 1.5%
Ocimum gratissimum (Cuba) 1a Ocimum gratissimum L., fam. Lamiaceae (Labiatae) 1.03%
Ocimum gratissimum (Cuba) 1b Ocimum gratissimum L., fam. Lamiaceae (Labiatae) 2.29%
Bitter orange leaf (Petitgrain) (Italy) 1 8014-17-3 Citrus aurantium L., ssp. amara Engl., fam. Rutaceae 0.01%
Lemon leaf (petitgrain) (Italy) 4 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.01%
Sideritis condensata Sideritis condensata Boiss. et Heldr., fam. Lamiaceae (Labiatae) 0.1%
Aegle marmelos leaf (India) 1 Aegle marmelos (L.) Correa, fam. Rutaceae 0.26%
Helichrysum italicum 1a 8023-95-8 Helichrysum italicum (Roth) G. Don ssp. italicum, fam. Asteraceae 2.01%
Annona senegalensis fruit (Cameroon) Annona senegalensis Pers., fam. Annonaceae 0.4%
Fitweed seed Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.16%
Parsley herb (Cuba) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.02%
Lime (Mexican, West Indian, Key) 5 8008-26-2 Citrus aurantifolia (Christm.) Swingle, fam. Rutaceae 0.7%
Tagetes lucida Tagetes lucida Cav. ssp. lucida, fam. Asteraceae (Compositae) 0.2%
Monizia edulis Monizia edulis Lowe [Melanoselinum edulis (Lowe) Drude], fam. Apiaceae 0.1%
Lime (Mexican, West Indian, Key) 7 8008-26-2 Citrus aurantifolia (Christm.) Swingle, fam. Rutaceae 0.05%
Grapefruit (Italy) 4a 8016-20-4 Citrus paradisi Macfayden, fam. Rutaceae 0.02%
Clementine (Uruguay) 1b Citrus clementina Hort. ex Tan., cultivar Comune, fam. Rutaceae 0.01%
Mentha spicata (Cuba) Chemotype Mentha spicata L., fam. Lamiaceae (Labiatae) 1.5%
Ocimum gratissimum (Cuba) 2a Ocimum gratissimum L., fam. Lamiaceae (Labiatae) 1.3%
Ocimum gratissimum (Cuba) 2b Ocimum gratissimum L., fam. Lamiaceae (Labiatae) 0.1%
Melissa romana Melissa romana Mill., fam. Lamiaceae (Labiatae) 0.8%