Aristolochene

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  • Identifiers

    CAS number
    26620-71-3

    Molecular formula
    C15H24

    SMILES
    C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(=C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 81.43%
    Sweet 66.19%
    Citrus 51.9%
    Terpenic 50.59%
    Green 49.68%
    Spicy 49.1%
    Herbal 48.82%
    Fresh 46.9%
    Pine 41.75%
    Oily 40.95%

     

    Flavor
    Woody 56.69%
    Wood 49.07%
    Spice 33.94%
    Herbal 33.42%
    Herb 31.97%
    Dry 28.45%
    Balsamic 28.23%
    Camphor 26.75%
    Turpentine 26.63%
    Fir needle 26.04%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    9.68 (weak base)

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point

    • 96.55 ˚C est.

  • Synonyms

    • aristolochene
    • (-)-aristolochene
    • 26620-71-3
    • CHEBI:18027
    • DTXSID60181167
    • (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
    • Naphthalene, 1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1R-(1alpha,7beta,8aalpha))-
    • RefChem:114050
    • CHEBI:36529
    • DTXCID70103658
    • (4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene;4betaH,5alpha-eremophila-9,11-diene
    • (4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
    • (1R,7R,8aS)-aristolochene
    • 4betaH,5alpha-eremophila-9,11-diene
    • SCHEMBL29831667
    • Q27102773
    • 26620-71-3

  • Applications

    Aristolochene (CAS 26620-71-3) is a fungal sesquiterpene produced by certain fungi and is primarily used as an intermediate in fungal terpenoid biosynthesis; it serves as a substrate for aristolochene synthase in biochemical and enzymology studies. Practically, its applications focus on investigating enzyme mechanisms and biosynthetic pathways related to aristolochic acids, while it is employed as a reference standard for GC-MS/LC-MS analysis of fungal-derived and environmental samples. It is also often evaluated as a precursor for the synthesis of derivatives in natural products research and synthetic chemistry, and is occasionally considered as a potential odorant component in fragrance research, though usage in consumer formulations is limited and subject to regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 420.4
    methanol 163.28
    isopropanol 553.13
    water 0.07
    ethyl acetate 1044.12
    n-propanol 533.73
    acetone 692.12
    n-butanol 649.38
    acetonitrile 414.72
    DMF 507.39
    toluene 1577.39
    isobutanol 408.65
    1,4-dioxane 2128.81
    methyl acetate 661.79
    THF 3068.13
    2-butanone 925.04
    n-pentanol 265.8
    sec-butanol 426.79
    n-hexane 200.69
    ethylene glycol 15.44
    NMP 290.18
    cyclohexane 563.45
    DMSO 234.19
    n-butyl acetate 1490.05
    n-octanol 297.22
    chloroform 1523.41
    n-propyl acetate 474.35
    acetic acid 107.51
    dichloromethane 1275.69
    cyclohexanone 1076.62
    propylene glycol 44.19
    isopropyl acetate 814.69
    DMAc 442.16
    2-ethoxyethanol 263.64
    isopentanol 563.42
    n-heptane 358.39
    ethyl formate 337.7
    1,2-dichloroethane 864.87
    n-hexanol 860.57
    2-methoxyethanol 453.13
    isobutyl acetate 411.93
    tetrachloromethane 370.29
    n-pentyl acetate 563.77
    transcutol 1875.66
    n-heptanol 301.74
    ethylbenzene 484.21
    MIBK 650.11
    2-propoxyethanol 823.54
    tert-butanol 734.41
    MTBE 1479.36
    2-butoxyethanol 377.13
    propionic acid 161.82
    o-xylene 598.35
    formic acid 14.54
    diethyl ether 1658.2
    m-xylene 885.4
    p-xylene 535.2
    chlorobenzene 749.06
    dimethyl carbonate 210.01
    n-octane 99.39
    formamide 42.01
    cyclopentanone 1065.22
    2-pentanone 892.23
    anisole 689.08
    cyclopentyl methyl ether 1257.0
    gamma-butyrolactone 741.0
    1-methoxy-2-propanol 504.45
    pyridine 1391.0
    3-pentanone 663.46
    furfural 511.26
    n-dodecane 58.62
    diethylene glycol 228.98
    diisopropyl ether 605.53
    tert-amyl alcohol 475.26
    acetylacetone 729.11
    n-hexadecane 72.1
    acetophenone 433.22
    methyl propionate 590.43
    isopentyl acetate 1255.39
    trichloroethylene 1230.48
    n-nonanol 284.18
    cyclohexanol 539.01
    benzyl alcohol 275.78
    2-ethylhexanol 579.95
    isooctanol 267.05
    dipropyl ether 1436.92
    1,2-dichlorobenzene 532.68
    ethyl lactate 118.27
    propylene carbonate 433.94
    n-methylformamide 165.7
    2-pentanol 455.65
    n-pentane 266.57
    1-propoxy-2-propanol 834.63
    1-methoxy-2-propyl acetate 990.15
    2-(2-methoxypropoxy) propanol 439.65
    mesitylene 538.19
    ε-caprolactone 776.67
    p-cymene 462.05
    epichlorohydrin 1071.16
    1,1,1-trichloroethane 931.92
    2-aminoethanol 63.97
    morpholine-4-carbaldehyde 592.88
    sulfolane 449.02
    2,2,4-trimethylpentane 110.81
    2-methyltetrahydrofuran 1857.92
    n-hexyl acetate 730.68
    isooctane 140.17
    2-(2-butoxyethoxy)ethanol 613.75
    sec-butyl acetate 432.0
    tert-butyl acetate 877.3
    decalin 167.22
    glycerin 53.04
    diglyme 1213.88
    acrylic acid 86.4
    isopropyl myristate 347.63
    n-butyric acid 478.8
    acetyl acetate 490.01
    di(2-ethylhexyl) phthalate 230.8
    ethyl propionate 457.35
    nitromethane 245.01
    1,2-diethoxyethane 1608.39
    benzonitrile 485.17
    trioctyl phosphate 163.62
    1-bromopropane 1018.94
    gamma-valerolactone 1000.66
    n-decanol 211.54
    triethyl phosphate 238.9
    4-methyl-2-pentanol 343.42
    propionitrile 653.44
    vinylene carbonate 408.2
    1,1,2-trichlorotrifluoroethane 262.72
    DMS 425.58
    cumene 301.91
    2-octanol 226.82
    2-hexanone 492.81
    octyl acetate 378.57
    limonene 622.5
    1,2-dimethoxyethane 925.0
    ethyl orthosilicate 270.38
    tributyl phosphate 205.31
    diacetone alcohol 492.59
    N,N-dimethylaniline 402.86
    acrylonitrile 427.58
    aniline 713.29
    1,3-propanediol 196.6
    bromobenzene 977.53
    dibromomethane 1003.62
    1,1,2,2-tetrachloroethane 886.53
    2-methyl-cyclohexyl acetate 523.84
    tetrabutyl urea 266.16
    diisobutyl methanol 411.6
    2-phenylethanol 523.9
    styrene 546.14
    dioctyl adipate 363.9
    dimethyl sulfate 167.78
    ethyl butyrate 838.83
    methyl lactate 126.46
    butyl lactate 254.23
    diethyl carbonate 448.54
    propanediol butyl ether 239.5
    triethyl orthoformate 544.31
    p-tert-butyltoluene 486.31
    methyl 4-tert-butylbenzoate 438.31
    morpholine 1936.08
    tert-butylamine 668.29
    n-dodecanol 166.48
    dimethoxymethane 836.54
    ethylene carbonate 401.95
    cyrene 215.07
    2-ethoxyethyl acetate 689.18
    2-ethylhexyl acetate 1029.48
    1,2,4-trichlorobenzene 563.34
    4-methylpyridine 1349.14
    dibutyl ether 824.02
    2,6-dimethyl-4-heptanol 411.6
    DEF 620.62
    dimethyl isosorbide 838.79
    tetrachloroethylene 529.06
    eugenol 320.65
    triacetin 445.11
    span 80 365.02
    1,4-butanediol 46.55
    1,1-dichloroethane 989.49
    2-methyl-1-pentanol 271.43
    methyl formate 131.57
    2-methyl-1-butanol 434.44
    n-decane 112.92
    butyronitrile 805.95
    3,7-dimethyl-1-octanol 390.37
    1-chlorooctane 321.05
    1-chlorotetradecane 133.14
    n-nonane 114.34
    undecane 77.8
    tert-butylcyclohexane 159.78
    cyclooctane 229.09
    cyclopentanol 427.43
    tetrahydropyran 2748.23
    tert-amyl methyl ether 744.07
    2,5,8-trioxanonane 754.87
    1-hexene 511.75
    2-isopropoxyethanol 249.45
    2,2,2-trifluoroethanol 36.07
    methyl butyrate 506.65

    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