Evodone

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    529-63-5

    Molecular formula
    C10H12O2

    SMILES
    C[C@H]1CC2=C(C(=CO2)C)C(=O)C1

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1339.0

  • Odor profile

    Fragrance
    Sweet 58.91%
    Nutty 42.58%
    Coumarinic 41.59%
    Caramellic 40.76%
    Roasted 39.21%
    Hay 38.46%
    Burnt 37.49%
    Tobacco 37.08%
    Mint 36.73%
    Phenolic 36.26%

     

    Flavor
    Bitter 39.72%
    Minty 28.05%
    Tobacco 26.71%
    Sweet 25.71%
    Tonka 24.35%
    Nutty 24.17%
    Musty 23.95%
    Burnt 23.13%
    Spice 22.97%
    Caramel 22.88%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.65 (neutral)

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    306°C

    Flash point

    • 109.16 ˚C est.

  • Synonyms

    • Evodone
    • 529-63-5
    • (6S)-3,6-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one
    • DTXSID10331837
    • C09858
    • AC1L9CW8
    • CTK1H1276
    • SureCN351647
    • SCHEMBL351647
    • CHEBI:4949
    • DTXCID10282931
    • Q27106584

  • Applications

    Evodone (CAS 529-63-5) is commonly used as an analytical reference and system-suitability/material standard in LC-MS/MS, HPLC, and GC for qualitative/quantitative measurements, method validation, and research product quality control; it supports preclinical pharmacology and drug-discovery workflows for bioactivity screening, structure–activity relationship (SAR) studies, cytotoxicity assessment, metabolism, and in vitro/in vivo pharmacokinetics, and also serves as a synthetic building block for preparing derivatives to optimize properties; it functions as a marker compound for raw-material standardization and for monitoring stability, impurities, and degradation products in stability studies; it is applied in formulation research (solubility, permeability, carrier systems) and in silico profiling (docking, QSAR, ADME), and is used in laboratory training and as a cited substance in patent filings; note that it is supplied for research use only, should be handled under appropriate safety procedures, and is not an approved therapeutic.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 207.06
    methanol 313.33
    isopropanol 149.16
    water 3.47
    ethyl acetate 186.98
    n-propanol 164.28
    acetone 256.96
    n-butanol 148.71
    acetonitrile 362.47
    DMF 477.06
    toluene 183.45
    isobutanol 136.27
    1,4-dioxane 465.17
    methyl acetate 224.94
    THF 559.25
    2-butanone 197.21
    n-pentanol 126.67
    sec-butanol 135.84
    n-hexane 17.98
    ethylene glycol 88.85
    NMP 389.17
    cyclohexane 44.2
    DMSO 230.37
    n-butyl acetate 136.45
    n-octanol 131.03
    chloroform 889.24
    n-propyl acetate 130.59
    acetic acid 270.27
    dichloromethane 753.79
    cyclohexanone 360.39
    propylene glycol 97.55
    isopropyl acetate 106.36
    DMAc 251.87
    2-ethoxyethanol 163.55
    isopentanol 125.07
    n-heptane 22.36
    ethyl formate 212.55
    1,2-dichloroethane 309.42
    n-hexanol 175.73
    2-methoxyethanol 294.98
    isobutyl acetate 95.16
    tetrachloromethane 113.95
    n-pentyl acetate 122.69
    transcutol 444.38
    n-heptanol 95.24
    ethylbenzene 98.94
    MIBK 123.35
    2-propoxyethanol 248.34
    tert-butanol 157.63
    MTBE 101.82
    2-butoxyethanol 138.22
    propionic acid 185.39
    o-xylene 113.2
    formic acid 116.31
    diethyl ether 140.64
    m-xylene 135.49
    p-xylene 132.62
    chlorobenzene 284.86
    dimethyl carbonate 127.88
    n-octane 13.58
    formamide 163.23
    cyclopentanone 393.4
    2-pentanone 167.9
    anisole 186.69
    cyclopentyl methyl ether 218.71
    gamma-butyrolactone 458.67
    1-methoxy-2-propanol 217.23
    pyridine 410.69
    3-pentanone 134.46
    furfural 457.37
    n-dodecane 18.28
    diethylene glycol 244.71
    diisopropyl ether 47.48
    tert-amyl alcohol 124.04
    acetylacetone 203.17
    n-hexadecane 21.12
    acetophenone 172.38
    methyl propionate 173.88
    isopentyl acetate 123.68
    trichloroethylene 644.05
    n-nonanol 111.6
    cyclohexanol 187.89
    benzyl alcohol 184.45
    2-ethylhexanol 100.1
    isooctanol 79.52
    dipropyl ether 89.6
    1,2-dichlorobenzene 241.37
    ethyl lactate 104.41
    propylene carbonate 293.08
    n-methylformamide 268.67
    2-pentanol 102.98
    n-pentane 20.61
    1-propoxy-2-propanol 162.62
    1-methoxy-2-propyl acetate 154.54
    2-(2-methoxypropoxy) propanol 176.73
    mesitylene 83.0
    ε-caprolactone 300.21
    p-cymene 70.59
    epichlorohydrin 457.36
    1,1,1-trichloroethane 297.42
    2-aminoethanol 132.15
    morpholine-4-carbaldehyde 410.23
    sulfolane 407.0
    2,2,4-trimethylpentane 14.61
    2-methyltetrahydrofuran 308.24
    n-hexyl acetate 209.9
    isooctane 13.13
    2-(2-butoxyethoxy)ethanol 236.74
    sec-butyl acetate 85.42
    tert-butyl acetate 114.51
    decalin 26.72
    glycerin 142.12
    diglyme 334.12
    acrylic acid 199.02
    isopropyl myristate 95.17
    n-butyric acid 215.16
    acetyl acetate 141.77
    di(2-ethylhexyl) phthalate 103.4
    ethyl propionate 120.39
    nitromethane 421.09
    1,2-diethoxyethane 147.27
    benzonitrile 293.35
    trioctyl phosphate 77.7
    1-bromopropane 185.15
    gamma-valerolactone 467.68
    n-decanol 89.7
    triethyl phosphate 72.68
    4-methyl-2-pentanol 73.4
    propionitrile 245.54
    vinylene carbonate 330.43
    1,1,2-trichlorotrifluoroethane 272.22
    DMS 169.35
    cumene 74.38
    2-octanol 81.7
    2-hexanone 131.24
    octyl acetate 122.55
    limonene 88.99
    1,2-dimethoxyethane 276.81
    ethyl orthosilicate 67.2
    tributyl phosphate 88.84
    diacetone alcohol 155.93
    N,N-dimethylaniline 127.46
    acrylonitrile 342.65
    aniline 200.81
    1,3-propanediol 165.74
    bromobenzene 298.05
    dibromomethane 446.8
    1,1,2,2-tetrachloroethane 413.9
    2-methyl-cyclohexyl acetate 114.2
    tetrabutyl urea 114.18
    diisobutyl methanol 63.87
    2-phenylethanol 180.04
    styrene 117.63
    dioctyl adipate 126.29
    dimethyl sulfate 166.84
    ethyl butyrate 112.33
    methyl lactate 127.1
    butyl lactate 114.27
    diethyl carbonate 96.38
    propanediol butyl ether 168.29
    triethyl orthoformate 83.98
    p-tert-butyltoluene 67.5
    methyl 4-tert-butylbenzoate 170.34
    morpholine 401.65
    tert-butylamine 104.85
    n-dodecanol 73.62
    dimethoxymethane 283.51
    ethylene carbonate 261.38
    cyrene 180.83
    2-ethoxyethyl acetate 156.31
    2-ethylhexyl acetate 101.76
    1,2,4-trichlorobenzene 262.58
    4-methylpyridine 355.85
    dibutyl ether 109.15
    2,6-dimethyl-4-heptanol 63.87
    DEF 189.52
    dimethyl isosorbide 256.78
    tetrachloroethylene 298.55
    eugenol 180.73
    triacetin 183.38
    span 80 169.99
    1,4-butanediol 99.4
    1,1-dichloroethane 326.27
    2-methyl-1-pentanol 120.64
    methyl formate 282.4
    2-methyl-1-butanol 121.66
    n-decane 26.08
    butyronitrile 242.84
    3,7-dimethyl-1-octanol 118.03
    1-chlorooctane 95.07
    1-chlorotetradecane 46.02
    n-nonane 24.3
    undecane 21.66
    tert-butylcyclohexane 22.51
    cyclooctane 16.72
    cyclopentanol 202.45
    tetrahydropyran 306.63
    tert-amyl methyl ether 85.23
    2,5,8-trioxanonane 271.43
    1-hexene 64.92
    2-isopropoxyethanol 122.46
    2,2,2-trifluoroethanol 122.52
    methyl butyrate 160.64

    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
Hortensis leaf Euodia hortensis forma hortensis, fam. Saxifragaceae (Hydrangea) 25.0%
Hortensis flower Euodia hortensis forma hortensis, fam. Saxifragaceae (Hydrangea) 44.0%
Dracocephalum kotschyi Dracocephalum kotschyi Boiss., fam. Lamiaceae (Labiatae) 0.8%