beta-Citraurinene

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  • Identifiers

    CAS number
    58947-97-0

    Molecular formula
    C30H42O

    SMILES
    CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C

    Safety labels

  • Odor profile

    Fragrance
    Woody 58.97%
    Balsamic 52.75%
    Floral 50.12%
    Sweet 49.84%
    Tropical 38.6%
    Fruity 35.86%
    Oily 32.37%
    Spicy 30.2%
    Powdery 29.95%
    Berry 29.53%

     

    Flavor
    Balsam 42.14%
    Balsamic 29.23%
    Oriental 26.34%
    Spicy 22.82%
    Wood 22.29%
    Diterpene 21.43%
    Low 21.25%
    Sweet 21.04%
    Herbal 20.6%
    Opoponax 20.34%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.5

    pKa est.
    7.96 (neutral)

    Molecular weight
    418.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    577°C

    Flash point

    • 230.11 ˚C est.

  • Synonyms

    • beta-Citraurinene
    • SCHEMBL16063095
    • CHEBI:175354
    • DTXSID101102612
    • (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol
    • 3-Cyclohexen-1-ol, 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15-heptadecaoctaenyl]-, (1R)-
    • 58947-97-0
    • 58947-97-0

  • Applications

    beta-Citraurinene (CAS 58947-97-0) is considered as a fragrance ingredient or odorant with citrus-like notes in fragrance applications, where it may serve as a citrus note in perfumery and personal care products; it may be evaluated as a flavoring component in foods or beverages at modest levels; in cosmetics and personal care, it can function as a scent ingredient; in household and cleaning products, it may be employed to impart a pleasant aroma; in industrial manufacturing, it may be used as an intermediate or starting material for the synthesis of aroma compounds or fragrance-related materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.78
    methanol 3.97
    isopropanol 0.7
    water 0.0
    ethyl acetate 10.3
    n-propanol 3.83
    acetone 4.06
    n-butanol 5.12
    acetonitrile 0.83
    DMF 7.17
    toluene 17.76
    isobutanol 2.23
    1,4-dioxane 18.35
    methyl acetate 4.72
    THF 76.25
    2-butanone 10.47
    n-pentanol 6.97
    sec-butanol 2.54
    n-hexane 4.44
    ethylene glycol 0.04
    NMP 28.84
    cyclohexane 3.89
    DMSO 4.26
    n-butyl acetate 22.23
    n-octanol 6.2
    chloroform 39.02
    n-propyl acetate 15.44
    acetic acid 2.32
    dichloromethane 32.44
    cyclohexanone 26.1
    propylene glycol 0.18
    isopropyl acetate 9.36
    DMAc 27.15
    2-ethoxyethanol 8.89
    isopentanol 5.01
    n-heptane 5.17
    ethyl formate 4.09
    1,2-dichloroethane 14.27
    n-hexanol 9.41
    2-methoxyethanol 5.61
    isobutyl acetate 16.27
    tetrachloromethane 4.53
    n-pentyl acetate 21.25
    transcutol 63.84
    n-heptanol 7.94
    ethylbenzene 15.33
    MIBK 11.94
    2-propoxyethanol 17.58
    tert-butanol 1.52
    MTBE 12.39
    2-butoxyethanol 16.41
    propionic acid 1.94
    o-xylene 9.65
    formic acid 0.57
    diethyl ether 15.51
    m-xylene 11.69
    p-xylene 13.55
    chlorobenzene 14.85
    dimethyl carbonate 2.65
    n-octane 1.43
    formamide 0.79
    cyclopentanone 25.95
    2-pentanone 11.37
    anisole 27.84
    cyclopentyl methyl ether 32.58
    gamma-butyrolactone 19.51
    1-methoxy-2-propanol 5.73
    pyridine 21.18
    3-pentanone 11.92
    furfural 16.42
    n-dodecane 0.76
    diethylene glycol 2.64
    diisopropyl ether 5.36
    tert-amyl alcohol 4.53
    acetylacetone 10.48
    n-hexadecane 0.89
    acetophenone 21.73
    methyl propionate 8.05
    isopentyl acetate 27.48
    trichloroethylene 31.69
    n-nonanol 8.39
    cyclohexanol 5.11
    benzyl alcohol 8.18
    2-ethylhexanol 12.12
    isooctanol 8.88
    dipropyl ether 31.68
    1,2-dichlorobenzene 15.8
    ethyl lactate 4.5
    propylene carbonate 12.02
    n-methylformamide 2.05
    2-pentanol 2.59
    n-pentane 1.97
    1-propoxy-2-propanol 16.8
    1-methoxy-2-propyl acetate 27.14
    2-(2-methoxypropoxy) propanol 29.62
    mesitylene 6.98
    ε-caprolactone 29.39
    p-cymene 10.51
    epichlorohydrin 31.18
    1,1,1-trichloroethane 12.62
    2-aminoethanol 0.37
    morpholine-4-carbaldehyde 22.97
    sulfolane 23.88
    2,2,4-trimethylpentane 2.56
    2-methyltetrahydrofuran 43.06
    n-hexyl acetate 24.74
    isooctane 1.29
    2-(2-butoxyethoxy)ethanol 30.25
    sec-butyl acetate 17.11
    tert-butyl acetate 18.43
    decalin 4.24
    glycerin 0.39
    diglyme 64.27
    acrylic acid 1.19
    isopropyl myristate 12.17
    n-butyric acid 6.59
    acetyl acetate 6.05
    di(2-ethylhexyl) phthalate 12.13
    ethyl propionate 16.29
    nitromethane 3.86
    1,2-diethoxyethane 37.23
    benzonitrile 6.02
    trioctyl phosphate 6.66
    1-bromopropane 16.5
    gamma-valerolactone 36.44
    n-decanol 5.38
    triethyl phosphate 15.96
    4-methyl-2-pentanol 3.08
    propionitrile 2.25
    vinylene carbonate 9.86
    1,1,2-trichlorotrifluoroethane 11.91
    DMS 8.53
    cumene 11.05
    2-octanol 5.07
    2-hexanone 20.56
    octyl acetate 13.81
    limonene 16.13
    1,2-dimethoxyethane 31.6
    ethyl orthosilicate 21.33
    tributyl phosphate 8.57
    diacetone alcohol 10.51
    N,N-dimethylaniline 24.28
    acrylonitrile 1.78
    aniline 7.05
    1,3-propanediol 1.19
    bromobenzene 19.39
    dibromomethane 22.39
    1,1,2,2-tetrachloroethane 26.34
    2-methyl-cyclohexyl acetate 36.06
    tetrabutyl urea 13.67
    diisobutyl methanol 7.0
    2-phenylethanol 14.15
    styrene 13.83
    dioctyl adipate 21.78
    dimethyl sulfate 4.91
    ethyl butyrate 31.13
    methyl lactate 2.16
    butyl lactate 11.34
    diethyl carbonate 13.83
    propanediol butyl ether 7.76
    triethyl orthoformate 31.51
    p-tert-butyltoluene 10.54
    methyl 4-tert-butylbenzoate 32.2
    morpholine 23.56
    tert-butylamine 1.4
    n-dodecanol 3.48
    dimethoxymethane 11.96
    ethylene carbonate 7.75
    cyrene 23.54
    2-ethoxyethyl acetate 27.15
    2-ethylhexyl acetate 29.71
    1,2,4-trichlorobenzene 18.74
    4-methylpyridine 22.23
    dibutyl ether 19.58
    2,6-dimethyl-4-heptanol 7.0
    DEF 16.66
    dimethyl isosorbide 65.61
    tetrachloroethylene 15.54
    eugenol 22.22
    triacetin 22.31
    span 80 22.35
    1,4-butanediol 0.55
    1,1-dichloroethane 8.29
    2-methyl-1-pentanol 10.79
    methyl formate 1.74
    2-methyl-1-butanol 6.12
    n-decane 2.02
    butyronitrile 3.89
    3,7-dimethyl-1-octanol 8.43
    1-chlorooctane 8.41
    1-chlorotetradecane 2.69
    n-nonane 1.73
    undecane 1.15
    tert-butylcyclohexane 4.62
    cyclooctane 2.13
    cyclopentanol 3.36
    tetrahydropyran 36.16
    tert-amyl methyl ether 19.89
    2,5,8-trioxanonane 44.61
    1-hexene 13.21
    2-isopropoxyethanol 8.56
    2,2,2-trifluoroethanol 0.63
    methyl butyrate 19.76

    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