Elsholtziaketone

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  • Identifiers

    CAS number
    488-05-1

    Molecular formula
    C10H14O2

    SMILES
    CC1=C(OC=C1)C(=O)CC(C)C

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1199.0

  • Odor profile

    Fruity 54.29%
    Caramellic 49.73%
    Sweet 48.67%
    Nutty 38.78%
    Herbal 33.79%
    Green 31.39%
    Roasted 30.7%
    Burnt 29.45%
    Musty 27.93%
    Mint 27.71%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    Molecular weight
    166.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    226°C

    Flash point est.
    83.85 ˚C

  • Synonyms

    • Elsholtziaketone
    • 488-05-1
    • 3-methyl-1-(3-methylfuran-2-yl)butan-1-one
    • Elsholtzia ketone
    • DTXSID00197606
    • 1-Butanone, 3-methyl-1-(3-methyl-2-furanyl)-
    • Elsholtzione
    • Dihydronaginata ketone
    • SCHEMBL10343330
    • DTXCID20120097
    • MYPGRLGQLDFZMK-UHFFFAOYSA-N
    • AKOS015906732
    • 3-Methyl-1-(3-methyl-2-furyl)-1-butanone
    • 3-Methyl-1-(3-methyl-2-furyl)-1-butanone #
    • 3-methyl-1-(3-methyl-furan-2-yl)-butan-1-one
    • EN300-1236391
    • Q67879969
    • 855-906-6

  • Applications

    Elsholtziaketone (CAS 488-05-1) is a natural furan ketone occurring in essential oils of Elsholtzia and Perilla species; in research it is widely used as a reference standard for GC–MS/LC–MS identification and quantification and for quality control of botanicals, essential oils, and forage samples; it serves as a model pneumotoxicant in toxicology to probe cytochrome P450 bioactivation and to trap electrophilic metabolites with glutathione; it is explored for bioactivity screening such as antibacterial, antifungal, insecticidal/larvicidal, and herbicidal effects, and as a lead scaffold for botanical crop-protection agents after structure optimization; it functions as a synthetic intermediate providing a furan–ketone framework for preparing natural-product derivatives and for structure–activity relationship studies; it is also applied in rangeland monitoring to help prevent livestock poisoning associated with Perilla/Elsholtzia; due to respiratory toxicity, elsholtziaketone is restricted to research use and must be handled under strict safety controls, and is not intended for food, drug, or fragrance applications.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1115.87
    methanol 1519.86
    isopropanol 894.91
    water 6.76
    ethyl acetate 338.08
    n-propanol 844.2
    acetone 715.12
    n-butanol 897.42
    acetonitrile 682.51
    DMF 1325.51
    toluene 364.9
    isobutanol 685.19
    1,4-dioxane 832.99
    methyl acetate 414.26
    THF 1161.33
    2-butanone 539.27
    n-pentanol 598.52
    sec-butanol 794.23
    n-hexane 69.22
    ethylene glycol 242.69
    NMP 744.89
    cyclohexane 163.17
    DMSO 614.12
    n-butyl acetate 417.56
    n-octanol 339.81
    chloroform 1991.0
    n-propyl acetate 270.57
    acetic acid 913.42
    dichloromethane 1664.27
    cyclohexanone 914.25
    propylene glycol 340.92
    isopropyl acetate 204.12
    DMAc 638.48
    2-ethoxyethanol 477.29
    isopentanol 626.11
    n-heptane 68.28
    ethyl formate 547.82
    1,2-dichloroethane 713.04
    n-hexanol 632.69
    2-methoxyethanol 912.93
    isobutyl acetate 188.5
    tetrachloromethane 266.3
    n-pentyl acetate 249.68
    transcutol 825.91
    n-heptanol 293.01
    ethylbenzene 227.49
    MIBK 255.06
    2-propoxyethanol 620.11
    tert-butanol 683.9
    MTBE 362.5
    2-butoxyethanol 377.48
    propionic acid 508.37
    o-xylene 218.88
    formic acid 342.34
    diethyl ether 344.76
    m-xylene 235.36
    p-xylene 299.47
    chlorobenzene 555.39
    dimethyl carbonate 168.11
    n-octane 35.13
    formamide 449.07
    cyclopentanone 829.1
    2-pentanone 432.01
    anisole 349.27
    cyclopentyl methyl ether 404.46
    gamma-butyrolactone 810.01
    1-methoxy-2-propanol 578.29
    pyridine 947.61
    3-pentanone 272.76
    furfural 919.92
    n-dodecane 34.94
    diethylene glycol 459.92
    diisopropyl ether 95.69
    tert-amyl alcohol 578.9
    acetylacetone 350.52
    n-hexadecane 39.32
    acetophenone 324.79
    methyl propionate 294.84
    isopentyl acetate 358.86
    trichloroethylene 1529.96
    n-nonanol 269.82
    cyclohexanol 689.52
    benzyl alcohol 426.47
    2-ethylhexanol 323.28
    isooctanol 216.79
    dipropyl ether 214.49
    1,2-dichlorobenzene 448.29
    ethyl lactate 172.05
    propylene carbonate 604.69
    n-methylformamide 655.39
    2-pentanol 489.28
    n-pentane 81.73
    1-propoxy-2-propanol 420.06
    1-methoxy-2-propyl acetate 275.02
    2-(2-methoxypropoxy) propanol 287.83
    mesitylene 140.6
    ε-caprolactone 631.22
    p-cymene 154.54
    epichlorohydrin 902.68
    1,1,1-trichloroethane 717.57
    2-aminoethanol 468.76
    morpholine-4-carbaldehyde 687.86
    sulfolane 728.82
    2,2,4-trimethylpentane 48.62
    2-methyltetrahydrofuran 703.62
    n-hexyl acetate 402.32
    isooctane 35.05
    2-(2-butoxyethoxy)ethanol 425.41
    sec-butyl acetate 166.22
    tert-butyl acetate 217.93
    decalin 68.44
    glycerin 357.83
    diglyme 649.62
    acrylic acid 447.18
    isopropyl myristate 147.55
    n-butyric acid 770.14
    acetyl acetate 220.4
    di(2-ethylhexyl) phthalate 166.4
    ethyl propionate 211.91
    nitromethane 891.72
    1,2-diethoxyethane 288.37
    benzonitrile 627.29
    trioctyl phosphate 126.13
    1-bromopropane 520.88
    gamma-valerolactone 952.13
    n-decanol 198.53
    triethyl phosphate 133.26
    4-methyl-2-pentanol 223.98
    propionitrile 619.85
    vinylene carbonate 628.29
    1,1,2-trichlorotrifluoroethane 611.79
    DMS 226.94
    cumene 148.34
    2-octanol 222.78
    2-hexanone 325.74
    octyl acetate 207.94
    limonene 209.61
    1,2-dimethoxyethane 777.22
    ethyl orthosilicate 130.22
    tributyl phosphate 145.59
    diacetone alcohol 325.09
    N,N-dimethylaniline 232.9
    acrylonitrile 694.11
    aniline 464.58
    1,3-propanediol 683.98
    bromobenzene 557.42
    dibromomethane 1108.55
    1,1,2,2-tetrachloroethane 1094.75
    2-methyl-cyclohexyl acetate 232.67
    tetrabutyl urea 196.11
    diisobutyl methanol 156.36
    2-phenylethanol 422.86
    styrene 280.5
    dioctyl adipate 219.9
    dimethyl sulfate 202.93
    ethyl butyrate 264.94
    methyl lactate 199.72
    butyl lactate 231.51
    diethyl carbonate 207.55
    propanediol butyl ether 412.38
    triethyl orthoformate 187.72
    p-tert-butyltoluene 142.18
    methyl 4-tert-butylbenzoate 253.24
    morpholine 1022.96
    tert-butylamine 454.87
    n-dodecanol 150.07
    dimethoxymethane 518.48
    ethylene carbonate 499.67
    cyrene 295.62
    2-ethoxyethyl acetate 260.4
    2-ethylhexyl acetate 276.75
    1,2,4-trichlorobenzene 467.46
    4-methylpyridine 869.34
    dibutyl ether 235.18
    2,6-dimethyl-4-heptanol 156.36
    DEF 424.5
    dimethyl isosorbide 402.85
    tetrachloroethylene 713.73
    eugenol 273.24
    triacetin 254.72
    span 80 314.6
    1,4-butanediol 316.37
    1,1-dichloroethane 844.69
    2-methyl-1-pentanol 465.49
    methyl formate 553.29
    2-methyl-1-butanol 627.48
    n-decane 53.58
    butyronitrile 887.28
    3,7-dimethyl-1-octanol 263.01
    1-chlorooctane 193.5
    1-chlorotetradecane 82.5
    n-nonane 54.05
    undecane 42.15
    tert-butylcyclohexane 59.22
    cyclooctane 45.19
    cyclopentanol 677.37
    tetrahydropyran 846.44
    tert-amyl methyl ether 263.7
    2,5,8-trioxanonane 427.24
    1-hexene 248.54
    2-isopropoxyethanol 309.83
    2,2,2-trifluoroethanol 269.4
    methyl butyrate 364.82

    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
Elsholtzia strobilifera Elsholtzia strobilifera Benth., fam. Lamiaceae (Labiatae) 38.0%
Elsholtzia blanda (China) Elsholtzia blanda Benth., fam. Lamiaceae (Labiatae) 0.27%
Basil (Italy) 2 var. hispidum Ocimum basilicum L. cultivar hispidum (Lam.) Chiov., fam. Lamiaceae 0.41%
Perilla frutescens (Japan) 2 90082-61-4 Perilla frutescens Brit. (P. nankinensis x P frutescens), fam. Lamiaceae 14.2%
Perilla frutescens (Japan) 1 90082-61-4 Perilla frutescens Brit. (P. nankinensis Decne), fam. Lamiaceae (Labiatae) 9.6%
Basil, var. hispidum (Somalia) Ocimum basilicum L. cultivar hispidum, fam. Lamiaceae (Labiatae) 0.41%
Curcuma aromatica (India) 1 petiole Curcuma aromatica Salisb., fam. Zingiberaceae 6.0%
Tagetes (Italy) 1a 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.17%
Tagetes (Italy) 1b 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.15%