Eupatoriochromene

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    19013-03-7

    Molecular formula
    C13H14O3

    SMILES
    CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O

    Retention indicies (RI)

    • DB5: 1759.0

  • Odor profile

    Sweet 75.29%
    Floral 47.05%
    Woody 45.85%
    Phenolic 45.16%
    Herbal 43.46%
    Spicy 41.99%
    Powdery 41.06%
    Hay 34.38%
    Vanilla 33.6%
    Balsamic 33.52%

    Scent© AI

  • Properties

    XLogP3-AA
    2.7

    Molecular weight
    218.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    354°C

    Flash point est.
    158.73 ˚C

  • Synonyms

    • Eupatoriochromene
    • 19013-03-7
    • DEMETHYLENCECALIN
    • Desmethylencecalin
    • Ethanone, 1-(7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-
    • 1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone
    • 7-demethylencecalin
    • 1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethanone
    • O9Y1UY34HC
    • CHEBI:4936
    • NSC-363789
    • 1-(7-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one
    • NSC 363789
    • Spectrum_000670
    • 6-acetyl-7-hydroxy-2,2-dimethylchromene
    • SpecPlus_000198
    • Spectrum2_000671
    • Spectrum3_001246
    • Spectrum4_001452
    • Spectrum5_000063
    • DE(METHYL)ENCECALIN
    • UNII-O9Y1UY34HC
    • C09006
    • BSPBio_002752
    • KBioGR_001963
    • KBioSS_001150
    • SPECTRUM300061
    • CHROMENE DERIV (HERZ)
    • DivK1c_006294
    • SPBio_000761
    • CHEMBL443462
    • MEGxp0_001834
    • KBio1_001238
    • KBio2_001150
    • KBio2_003718
    • KBio2_006286
    • KBio3_002252
    • DTXSID70172485
    • SVUVYHFYZBCYRF-UHFFFAOYSA-N
    • HMS1923G11
    • UAA01303
    • CCG-38569
    • NSC363789
    • AKOS022652862
    • CS-W000239
    • SDCCGMLS-0066474.P001
    • NCGC00095249-01
    • NCGC00095249-02
    • NCGC00095249-03
    • NCGC00095249-04
    • FS-10526
    • HY-119596
    • CS-0070032
    • NS00067875
    • G69895
    • 1-(7-hydroxy-2,2-dimethyl-chromen-6-yl)ethanone
    • BRD-K55704455-001-02-2
    • Q27106568
    • 1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-ethanone
    • 1-(7-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-ethanone
    • 1-(7-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-6-YL)ETHANONE
    • KETONE, 7-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-6-YL METHYL
    • InChI=1/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 56.99
    methanol 118.34
    isopropanol 80.87
    water 1.09
    ethyl acetate 178.79
    n-propanol 57.36
    acetone 353.07
    n-butanol 54.31
    acetonitrile 255.09
    DMF 716.24
    toluene 28.09
    isobutanol 54.18
    1,4-dioxane 400.55
    methyl acetate 278.84
    THF 609.35
    2-butanone 196.02
    n-pentanol 43.24
    sec-butanol 50.91
    n-hexane 2.32
    ethylene glycol 54.58
    NMP 452.29
    cyclohexane 3.47
    DMSO 487.37
    n-butyl acetate 89.95
    n-octanol 52.68
    chloroform 222.66
    n-propyl acetate 98.27
    acetic acid 136.05
    dichloromethane 202.64
    cyclohexanone 216.08
    propylene glycol 87.39
    isopropyl acetate 94.14
    DMAc 625.92
    2-ethoxyethanol 134.3
    isopentanol 59.0
    n-heptane 3.34
    ethyl formate 121.83
    1,2-dichloroethane 135.39
    n-hexanol 54.73
    2-methoxyethanol 280.32
    isobutyl acetate 71.52
    tetrachloromethane 15.94
    n-pentyl acetate 65.23
    transcutol 560.6
    n-heptanol 33.73
    ethylbenzene 22.3
    MIBK 93.24
    2-propoxyethanol 202.07
    tert-butanol 150.5
    MTBE 108.58
    2-butoxyethanol 86.76
    propionic acid 108.11
    o-xylene 27.73
    formic acid 73.53
    diethyl ether 79.23
    m-xylene 31.27
    p-xylene 35.21
    chlorobenzene 62.54
    dimethyl carbonate 194.62
    n-octane 2.66
    formamide 162.57
    cyclopentanone 371.7
    2-pentanone 135.67
    anisole 116.43
    cyclopentyl methyl ether 159.22
    gamma-butyrolactone 474.57
    1-methoxy-2-propanol 252.81
    pyridine 122.6
    3-pentanone 120.37
    furfural 310.56
    n-dodecane 4.62
    diethylene glycol 215.47
    diisopropyl ether 29.24
    tert-amyl alcohol 86.05
    acetylacetone 241.47
    n-hexadecane 5.32
    acetophenone 109.94
    methyl propionate 214.41
    isopentyl acetate 85.56
    trichloroethylene 284.65
    n-nonanol 48.31
    cyclohexanol 68.8
    benzyl alcohol 77.26
    2-ethylhexanol 40.35
    isooctanol 31.13
    dipropyl ether 54.14
    1,2-dichlorobenzene 71.68
    ethyl lactate 77.12
    propylene carbonate 221.03
    n-methylformamide 268.38
    2-pentanol 43.01
    n-pentane 1.74
    1-propoxy-2-propanol 127.09
    1-methoxy-2-propyl acetate 150.76
    2-(2-methoxypropoxy) propanol 139.47
    mesitylene 23.67
    ε-caprolactone 194.17
    p-cymene 23.55
    epichlorohydrin 440.53
    1,1,1-trichloroethane 120.16
    2-aminoethanol 67.85
    morpholine-4-carbaldehyde 529.09
    sulfolane 452.06
    2,2,4-trimethylpentane 3.49
    2-methyltetrahydrofuran 246.04
    n-hexyl acetate 117.18
    isooctane 3.49
    2-(2-butoxyethoxy)ethanol 177.38
    sec-butyl acetate 67.61
    tert-butyl acetate 117.88
    decalin 5.12
    glycerin 135.77
    diglyme 341.2
    acrylic acid 114.88
    isopropyl myristate 52.1
    n-butyric acid 101.89
    acetyl acetate 133.95
    di(2-ethylhexyl) phthalate 53.95
    ethyl propionate 104.04
    nitromethane 507.64
    1,2-diethoxyethane 172.61
    benzonitrile 103.6
    trioctyl phosphate 41.22
    1-bromopropane 42.01
    gamma-valerolactone 475.73
    n-decanol 40.01
    triethyl phosphate 56.46
    4-methyl-2-pentanol 38.2
    propionitrile 127.47
    vinylene carbonate 214.22
    1,1,2-trichlorotrifluoroethane 226.53
    DMS 178.92
    cumene 21.83
    2-octanol 29.4
    2-hexanone 95.28
    octyl acetate 67.18
    limonene 31.24
    1,2-dimethoxyethane 304.78
    ethyl orthosilicate 50.85
    tributyl phosphate 54.77
    diacetone alcohol 158.18
    N,N-dimethylaniline 74.53
    acrylonitrile 192.23
    aniline 65.02
    1,3-propanediol 100.85
    bromobenzene 55.24
    dibromomethane 93.85
    1,1,2,2-tetrachloroethane 216.06
    2-methyl-cyclohexyl acetate 72.33
    tetrabutyl urea 71.18
    diisobutyl methanol 32.63
    2-phenylethanol 76.6
    styrene 25.69
    dioctyl adipate 74.93
    dimethyl sulfate 291.52
    ethyl butyrate 73.02
    methyl lactate 148.15
    butyl lactate 68.7
    diethyl carbonate 66.92
    propanediol butyl ether 115.02
    triethyl orthoformate 63.5
    p-tert-butyltoluene 24.64
    methyl 4-tert-butylbenzoate 96.93
    morpholine 363.79
    tert-butylamine 62.24
    n-dodecanol 32.53
    dimethoxymethane 435.62
    ethylene carbonate 183.69
    cyrene 154.58
    2-ethoxyethyl acetate 131.85
    2-ethylhexyl acetate 66.32
    1,2,4-trichlorobenzene 94.34
    4-methylpyridine 141.27
    dibutyl ether 67.73
    2,6-dimethyl-4-heptanol 32.63
    DEF 183.0
    dimethyl isosorbide 257.69
    tetrachloroethylene 97.85
    eugenol 97.57
    triacetin 153.25
    span 80 98.79
    1,4-butanediol 44.9
    1,1-dichloroethane 124.43
    2-methyl-1-pentanol 44.64
    methyl formate 298.25
    2-methyl-1-butanol 47.97
    n-decane 6.7
    butyronitrile 92.36
    3,7-dimethyl-1-octanol 54.76
    1-chlorooctane 30.38
    1-chlorotetradecane 15.98
    n-nonane 5.64
    undecane 5.53
    tert-butylcyclohexane 5.92
    cyclooctane 1.85
    cyclopentanol 100.33
    tetrahydropyran 183.66
    tert-amyl methyl ether 75.57
    2,5,8-trioxanonane 256.04
    1-hexene 11.72
    2-isopropoxyethanol 103.07
    2,2,2-trifluoroethanol 87.25
    methyl butyrate 120.3

    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
Ageratum houstonianum (India) Ageratum houstonianum Mill., fam. Asteraceae (Compositae) 0.14%