Beta-Barbatene

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  • Identifiers

    CAS number
    39863-73-5

    Molecular formula
    C15H24

    SMILES
    C[C@@]12CCC(=C)[C@@H](C1)[C@]3([C@@]2(CCC3)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 81.67%
    Dry 47.13%
    Sweet 44.51%
    Amber 42.38%
    Cedar 35.8%
    Spicy 31.49%
    Green 30.96%
    Camphoreous 30.78%
    Fresh 28.1%
    Balsamic 28.09%

     

    Flavor
    Woody 51.02%
    Camphor 40.33%
    Dry 38.5%
    Sweet 37.62%
    Wood 30.03%
    Fir needle 29.99%
    Pine 29.81%
    Earthy 24.52%
    Old paper 24.1%
    Medical 23.44%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    10.01 (weak base)

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    271°C

    Flash point

    • 97.81 ˚C est.

  • Synonyms

    • beta-Barbatene
    • (1R,2R,6S,7R)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecane
    • b-Barbatene
    • (1R,2R,6S,7R)-1,2,6-trimethyl-8-methylidenetricyclo(5.3.1.02,6)undecane
    • RefChem:119211
    • 39863-73-5
    • (+)-beta-barbatene
    • SCHEMBL29377916
    • CHEBI:193086
    • 39863-73-5

  • Applications

    Beta-barbatene (CAS 39863-73-5) is a sesquiterpene hydrocarbon commonly found in essential oils and used as a fragrance component. In industry, it is commonly evaluated as an odorant in perfumery, may be used as a scent ingredient in cosmetics and personal care products, and can appear in household formulations such as air fresheners and cleaners to provide aroma. It is sometimes considered as a component for flavor applications in food processing, depending on regulatory status, and may serve as an intermediate or building block in the industrial synthesis of fragrance compounds; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 315.24
    methanol 324.2
    isopropanol 349.34
    water 3.13
    ethyl acetate 659.57
    n-propanol 337.11
    acetone 709.39
    n-butanol 354.36
    acetonitrile 544.51
    DMF 916.86
    toluene 787.63
    isobutanol 268.92
    1,4-dioxane 1321.34
    methyl acetate 524.21
    THF 2221.91
    2-butanone 542.67
    n-pentanol 165.06
    sec-butanol 230.23
    n-hexane 77.12
    ethylene glycol 69.03
    NMP 567.18
    cyclohexane 178.91
    DMSO 365.98
    n-butyl acetate 566.89
    n-octanol 172.03
    chloroform 1336.91
    n-propyl acetate 320.97
    acetic acid 193.95
    dichloromethane 1057.47
    cyclohexanone 867.94
    propylene glycol 85.08
    isopropyl acetate 609.04
    DMAc 523.33
    2-ethoxyethanol 264.82
    isopentanol 311.37
    n-heptane 99.18
    ethyl formate 333.09
    1,2-dichloroethane 731.87
    n-hexanol 367.12
    2-methoxyethanol 548.39
    isobutyl acetate 299.69
    tetrachloromethane 405.45
    n-pentyl acetate 329.07
    transcutol 806.88
    n-heptanol 211.92
    ethylbenzene 324.39
    MIBK 499.25
    2-propoxyethanol 641.71
    tert-butanol 420.6
    MTBE 579.13
    2-butoxyethanol 376.62
    propionic acid 221.03
    o-xylene 419.19
    formic acid 72.6
    diethyl ether 681.6
    m-xylene 586.66
    p-xylene 414.95
    chlorobenzene 665.93
    dimethyl carbonate 401.96
    n-octane 43.99
    formamide 160.31
    cyclopentanone 1204.66
    2-pentanone 570.05
    anisole 586.6
    cyclopentyl methyl ether 890.93
    gamma-butyrolactone 1072.87
    1-methoxy-2-propanol 553.47
    pyridine 922.69
    3-pentanone 468.75
    furfural 805.91
    n-dodecane 30.36
    diethylene glycol 362.43
    diisopropyl ether 326.65
    tert-amyl alcohol 258.76
    acetylacetone 818.05
    n-hexadecane 36.38
    acetophenone 420.6
    methyl propionate 515.6
    isopentyl acetate 578.45
    trichloroethylene 1172.36
    n-nonanol 170.89
    cyclohexanol 343.4
    benzyl alcohol 289.54
    2-ethylhexanol 243.56
    isooctanol 189.12
    dipropyl ether 498.48
    1,2-dichlorobenzene 608.49
    ethyl lactate 170.25
    propylene carbonate 575.35
    n-methylformamide 406.19
    2-pentanol 253.48
    n-pentane 105.44
    1-propoxy-2-propanol 499.07
    1-methoxy-2-propyl acetate 734.48
    2-(2-methoxypropoxy) propanol 313.18
    mesitylene 420.86
    ε-caprolactone 683.37
    p-cymene 254.86
    epichlorohydrin 1144.56
    1,1,1-trichloroethane 897.23
    2-aminoethanol 138.37
    morpholine-4-carbaldehyde 819.92
    sulfolane 806.44
    2,2,4-trimethylpentane 58.69
    2-methyltetrahydrofuran 986.99
    n-hexyl acetate 389.21
    isooctane 77.7
    2-(2-butoxyethoxy)ethanol 400.24
    sec-butyl acetate 289.85
    tert-butyl acetate 724.52
    decalin 93.85
    glycerin 142.13
    diglyme 865.42
    acrylic acid 182.06
    isopropyl myristate 220.06
    n-butyric acid 398.64
    acetyl acetate 523.03
    di(2-ethylhexyl) phthalate 172.11
    ethyl propionate 372.23
    nitromethane 542.6
    1,2-diethoxyethane 534.74
    benzonitrile 501.88
    trioctyl phosphate 140.48
    1-bromopropane 499.32
    gamma-valerolactone 1237.54
    n-decanol 129.17
    triethyl phosphate 221.14
    4-methyl-2-pentanol 227.27
    propionitrile 574.26
    vinylene carbonate 562.61
    1,1,2-trichlorotrifluoroethane 469.1
    DMS 439.52
    cumene 230.0
    2-octanol 147.14
    2-hexanone 306.12
    octyl acetate 227.04
    limonene 288.97
    1,2-dimethoxyethane 731.26
    ethyl orthosilicate 228.43
    tributyl phosphate 163.19
    diacetone alcohol 476.9
    N,N-dimethylaniline 373.23
    acrylonitrile 604.35
    aniline 546.7
    1,3-propanediol 269.16
    bromobenzene 781.95
    dibromomethane 728.85
    1,1,2,2-tetrachloroethane 879.05
    2-methyl-cyclohexyl acetate 332.43
    tetrabutyl urea 196.59
    diisobutyl methanol 215.07
    2-phenylethanol 434.37
    styrene 376.33
    dioctyl adipate 239.1
    dimethyl sulfate 439.76
    ethyl butyrate 427.8
    methyl lactate 251.25
    butyl lactate 224.96
    diethyl carbonate 287.13
    propanediol butyl ether 225.88
    triethyl orthoformate 343.44
    p-tert-butyltoluene 281.48
    methyl 4-tert-butylbenzoate 446.82
    morpholine 1093.73
    tert-butylamine 328.41
    n-dodecanol 100.24
    dimethoxymethane 981.56
    ethylene carbonate 541.05
    cyrene 271.18
    2-ethoxyethyl acetate 452.98
    2-ethylhexyl acetate 455.58
    1,2,4-trichlorobenzene 615.28
    4-methylpyridine 904.01
    dibutyl ether 285.71
    2,6-dimethyl-4-heptanol 215.07
    DEF 515.61
    dimethyl isosorbide 663.73
    tetrachloroethylene 644.09
    eugenol 363.37
    triacetin 371.54
    span 80 263.57
    1,4-butanediol 82.72
    1,1-dichloroethane 782.91
    2-methyl-1-pentanol 153.73
    methyl formate 347.9
    2-methyl-1-butanol 244.75
    n-decane 53.41
    butyronitrile 567.09
    3,7-dimethyl-1-octanol 211.95
    1-chlorooctane 169.01
    1-chlorotetradecane 78.04
    n-nonane 49.21
    undecane 38.84
    tert-butylcyclohexane 92.11
    cyclooctane 92.12
    cyclopentanol 374.65
    tetrahydropyran 1107.75
    tert-amyl methyl ether 365.98
    2,5,8-trioxanonane 539.42
    1-hexene 190.64
    2-isopropoxyethanol 224.23
    2,2,2-trifluoroethanol 153.67
    methyl butyrate 388.91

    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