1(10)-Aristolen-2-one

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  • Identifiers

    CAS number
    28398-06-3

    Molecular formula
    C15H22O

    SMILES
    C[C@@H]1CC(=O)C=C2[C@]1([C@H]3[C@H](C3(C)C)CC2)C

  • Odor profile

    Woody 85.38%
    Amber 52.16%
    Cedar 52.11%
    Dry 47.62%
    Musk 40.11%
    Spicy 35.75%
    Tobacco 35.39%
    Vetiver 34.22%
    Powdery 30.81%
    Sandalwood 30.29%

    Scent© AI

  • Properties

    XLogP3-AA
    3.3

    Molecular weight
    218.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    327°C

    Flash point est.
    93.89 ˚C

  • Synonyms

    • 1(10)-Aristolen-2-one
    • 28398-06-3
    • (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
    • (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa(a)naphthalen-5-one
    • CHEMBL2333552
    • CHEBI:228337
    • HY-N8422
    • AKOS040760857
    • FS-6886
    • DA-69342
    • E88921
    • (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1aH,2H,3H,6H,7H,7bH-cyclopropa[a]naphthalen-5-one

  • Applications

    1(10)-Aristolen-2-one (CAS 28398-06-3) is a natural sesquiterpene ketone used mainly in fragrance R&D: as a component or odor modulator imparting woody–earthy–vetiver/smoky nuances in fine fragrances, personal care, and candles; as a soft fixative/rounding note in woody, amber, and tobacco accords; as a reference standard in GC–MS for identification, quantification, and retention index mapping of essential oils; as a plant chemotaxonomic marker for sesquiterpene-rich species; in studies of sesquiterpene biosynthesis (conversion from aristolochene and oxidative ketone formation), and in process optimization for extraction/purification; as a test article in in vitro bioactivity screens (e.g., antimicrobial, antioxidant) and odor QSAR work, as well as for stability/oxidative robustness and packaging-compatibility assessments in fragrance formulations; such bioactivity findings are exploratory and not medical claims.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 131.65
    methanol 139.99
    isopropanol 113.4
    water 1.55
    ethyl acetate 288.14
    n-propanol 140.24
    acetone 385.57
    n-butanol 115.72
    acetonitrile 259.94
    DMF 488.25
    toluene 327.83
    isobutanol 97.47
    1,4-dioxane 494.67
    methyl acetate 283.84
    THF 846.09
    2-butanone 343.3
    n-pentanol 67.52
    sec-butanol 95.46
    n-hexane 20.09
    ethylene glycol 53.53
    NMP 402.21
    cyclohexane 40.07
    DMSO 350.92
    n-butyl acetate 167.67
    n-octanol 42.55
    chloroform 746.79
    n-propyl acetate 150.91
    acetic acid 136.08
    dichloromethane 663.56
    cyclohexanone 406.84
    propylene glycol 56.91
    isopropyl acetate 208.1
    DMAc 328.57
    2-ethoxyethanol 149.14
    isopentanol 101.79
    n-heptane 12.2
    ethyl formate 142.1
    1,2-dichloroethane 449.66
    n-hexanol 106.61
    2-methoxyethanol 274.04
    isobutyl acetate 107.64
    tetrachloromethane 139.56
    n-pentyl acetate 124.2
    transcutol 406.08
    n-heptanol 55.53
    ethylbenzene 134.63
    MIBK 196.08
    2-propoxyethanol 250.46
    tert-butanol 115.07
    MTBE 176.92
    2-butoxyethanol 139.76
    propionic acid 133.9
    o-xylene 168.85
    formic acid 77.76
    diethyl ether 257.19
    m-xylene 205.44
    p-xylene 142.5
    chlorobenzene 316.66
    dimethyl carbonate 207.57
    n-octane 4.37
    formamide 153.52
    cyclopentanone 595.81
    2-pentanone 286.71
    anisole 269.57
    cyclopentyl methyl ether 364.1
    gamma-butyrolactone 562.14
    1-methoxy-2-propanol 237.96
    pyridine 499.12
    3-pentanone 252.18
    furfural 467.7
    n-dodecane 2.92
    diethylene glycol 189.31
    diisopropyl ether 91.12
    tert-amyl alcohol 95.63
    acetylacetone 352.1
    n-hexadecane 3.6
    acetophenone 215.54
    methyl propionate 287.66
    isopentyl acetate 161.33
    trichloroethylene 826.1
    n-nonanol 40.57
    cyclohexanol 131.57
    benzyl alcohol 146.89
    2-ethylhexanol 63.29
    isooctanol 48.27
    dipropyl ether 105.21
    1,2-dichlorobenzene 267.71
    ethyl lactate 84.02
    propylene carbonate 268.65
    n-methylformamide 257.75
    2-pentanol 85.71
    n-pentane 21.85
    1-propoxy-2-propanol 161.04
    1-methoxy-2-propyl acetate 253.77
    2-(2-methoxypropoxy) propanol 128.06
    mesitylene 113.53
    ε-caprolactone 327.06
    p-cymene 64.79
    epichlorohydrin 703.23
    1,1,1-trichloroethane 377.6
    2-aminoethanol 87.98
    morpholine-4-carbaldehyde 442.91
    sulfolane 536.69
    2,2,4-trimethylpentane 12.29
    2-methyltetrahydrofuran 430.98
    n-hexyl acetate 154.76
    isooctane 11.6
    2-(2-butoxyethoxy)ethanol 155.63
    sec-butyl acetate 124.77
    tert-butyl acetate 222.64
    decalin 22.87
    glycerin 98.85
    diglyme 358.79
    acrylic acid 140.28
    isopropyl myristate 56.9
    n-butyric acid 162.75
    acetyl acetate 214.58
    di(2-ethylhexyl) phthalate 61.87
    ethyl propionate 168.33
    nitromethane 403.82
    1,2-diethoxyethane 148.98
    benzonitrile 215.16
    trioctyl phosphate 42.37
    1-bromopropane 226.63
    gamma-valerolactone 625.62
    n-decanol 27.87
    triethyl phosphate 76.59
    4-methyl-2-pentanol 67.02
    propionitrile 227.77
    vinylene carbonate 265.15
    1,1,2-trichlorotrifluoroethane 343.68
    DMS 223.22
    cumene 78.64
    2-octanol 35.02
    2-hexanone 151.37
    octyl acetate 69.51
    limonene 74.39
    1,2-dimethoxyethane 294.34
    ethyl orthosilicate 71.0
    tributyl phosphate 50.37
    diacetone alcohol 201.81
    N,N-dimethylaniline 152.72
    acrylonitrile 294.12
    aniline 249.12
    1,3-propanediol 119.78
    bromobenzene 356.43
    dibromomethane 426.54
    1,1,2,2-tetrachloroethane 543.41
    2-methyl-cyclohexyl acetate 117.43
    tetrabutyl urea 62.61
    diisobutyl methanol 47.23
    2-phenylethanol 173.85
    styrene 159.55
    dioctyl adipate 75.0
    dimethyl sulfate 299.19
    ethyl butyrate 120.87
    methyl lactate 139.57
    butyl lactate 93.95
    diethyl carbonate 94.48
    propanediol butyl ether 107.26
    triethyl orthoformate 92.4
    p-tert-butyltoluene 64.95
    methyl 4-tert-butylbenzoate 157.15
    morpholine 495.08
    tert-butylamine 78.6
    n-dodecanol 19.67
    dimethoxymethane 419.54
    ethylene carbonate 218.87
    cyrene 147.8
    2-ethoxyethyl acetate 211.2
    2-ethylhexyl acetate 133.2
    1,2,4-trichlorobenzene 320.61
    4-methylpyridine 451.6
    dibutyl ether 58.39
    2,6-dimethyl-4-heptanol 47.23
    DEF 243.56
    dimethyl isosorbide 245.63
    tetrachloroethylene 361.89
    eugenol 149.32
    triacetin 167.54
    span 80 96.77
    1,4-butanediol 46.54
    1,1-dichloroethane 373.06
    2-methyl-1-pentanol 65.16
    methyl formate 214.19
    2-methyl-1-butanol 94.12
    n-decane 5.7
    butyronitrile 178.57
    3,7-dimethyl-1-octanol 50.5
    1-chlorooctane 36.37
    1-chlorotetradecane 12.21
    n-nonane 5.23
    undecane 3.94
    tert-butylcyclohexane 19.13
    cyclooctane 17.07
    cyclopentanol 154.18
    tetrahydropyran 417.17
    tert-amyl methyl ether 140.67
    2,5,8-trioxanonane 195.0
    1-hexene 62.86
    2-isopropoxyethanol 111.13
    2,2,2-trifluoroethanol 112.25
    methyl butyrate 173.54

    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
Spikenard 2 8022-22-8 Nardostachys jatamansi (Roxb.) DC., fam. Valerianaceae 0.01%
Calamus (China) 1a leaf 8015-79-0 Acorus calamus L., fam. Araceae 6.57%