1-(2,2-Dimethylchromen-6-yl)ethanone

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  • Identifiers

    CAS number
    19013-07-1

    Molecular formula
    C13H14O2

    SMILES
    CC(=O)C1=CC2=C(C=C1)OC(C=C2)(C)C

    Retention indicies (RI)

    • DB5: 1646.0
    • Carbowax: 2418.0

  • Odor profile

    Floral 74.43%
    Sweet 70.76%
    Powdery 48.96%
    Hay 43.15%
    Woody 41.78%
    Herbal 39.18%
    Coumarinic 37.3%
    Hawthorn 35.4%
    Phenolic 34.74%
    Tobacco 34.34%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.4 (weak base)

    Molecular weight
    202.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    313°C

    Flash point est.
    137.91 ˚C

  • Synonyms

    • 19013-07-1
    • Demethoxyencecalin
    • 1-(2,2-dimethylchromen-6-yl)ethanone
    • 1-(2,2-dimethyl-2H-chromen-6-yl)ethanone
    • Desmethoxyencecalin
    • 6-acetyl-2,2-dimethyl-2H-1-benzopyran
    • 2,2-Dimethyl-6-acetyl-2H-1-benzopyran
    • Ethanone, 1-(2,2-dimethyl-2H-1-benzopyran-6-yl)-
    • 1-(2,2-DIMETHYL-2H-CHROMEN-6-YL)-ETHANONE
    • Ethanone, 1-(2,2-dimetyl-2H-1-benzopyran-6-yl)-
    • 1-(2,2-Dimethylchromen-6-yl)ethan-1-one
    • 1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-one
    • MFCD06200746
    • 4V2K3C7TNN
    • Ethanone,1-(2,2-dimethyl-2H-1-benzopyran-6-yl)-
    • 6-acetyl-2,2-dimethylchromene
    • SCHEMBL6648245
    • CHEMBL4878290
    • DTXSID30172486
    • CHEBI:172443
    • BCP24372
    • CS-M1541
    • 6-Acetyl-2,2-dimethyl-3-chromene
    • AKOS015900984
    • CS-13067
    • HY-77173
    • 1-(2,2-dimethyl-chromen-6-yl)-ethanone
    • DB-013699
    • NS00026217
    • 1-(2,2-Dimethyl-2H-1-benzopyran-6-yl)ethanone
    • Q67879834
    • 1-(2,2-Dimethyl-2H-1-benzopyran-6-yl)ethanone, 9CI

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 118.18
    methanol 150.92
    isopropanol 122.37
    water 1.49
    ethyl acetate 260.51
    n-propanol 105.29
    acetone 383.76
    n-butanol 96.8
    acetonitrile 284.16
    DMF 752.71
    toluene 113.97
    isobutanol 94.43
    1,4-dioxane 562.98
    methyl acetate 384.43
    THF 541.17
    2-butanone 304.87
    n-pentanol 89.4
    sec-butanol 107.54
    n-hexane 18.45
    ethylene glycol 77.81
    NMP 475.51
    cyclohexane 18.5
    DMSO 474.62
    n-butyl acetate 165.21
    n-octanol 89.5
    chloroform 688.3
    n-propyl acetate 160.59
    acetic acid 153.52
    dichloromethane 590.07
    cyclohexanone 314.65
    propylene glycol 104.93
    isopropyl acetate 163.23
    DMAc 839.68
    2-ethoxyethanol 230.39
    isopentanol 112.77
    n-heptane 14.33
    ethyl formate 154.34
    1,2-dichloroethane 348.25
    n-hexanol 106.91
    2-methoxyethanol 332.83
    isobutyl acetate 125.93
    tetrachloromethane 64.68
    n-pentyl acetate 116.97
    transcutol 940.38
    n-heptanol 62.85
    ethylbenzene 85.83
    MIBK 159.59
    2-propoxyethanol 277.7
    tert-butanol 200.99
    MTBE 255.04
    2-butoxyethanol 143.39
    propionic acid 155.08
    o-xylene 93.1
    formic acid 83.24
    diethyl ether 194.32
    m-xylene 100.29
    p-xylene 119.51
    chlorobenzene 181.19
    dimethyl carbonate 215.34
    n-octane 11.08
    formamide 167.18
    cyclopentanone 396.31
    2-pentanone 206.43
    anisole 251.2
    cyclopentyl methyl ether 233.43
    gamma-butyrolactone 453.56
    1-methoxy-2-propanol 294.3
    pyridine 259.89
    3-pentanone 208.36
    furfural 422.68
    n-dodecane 13.72
    diethylene glycol 267.37
    diisopropyl ether 76.7
    tert-amyl alcohol 156.0
    acetylacetone 335.93
    n-hexadecane 15.82
    acetophenone 214.18
    methyl propionate 259.42
    isopentyl acetate 167.46
    trichloroethylene 678.46
    n-nonanol 82.54
    cyclohexanol 116.78
    benzyl alcohol 147.83
    2-ethylhexanol 81.35
    isooctanol 58.87
    dipropyl ether 110.02
    1,2-dichlorobenzene 199.02
    ethyl lactate 111.94
    propylene carbonate 257.84
    n-methylformamide 253.57
    2-pentanol 88.54
    n-pentane 13.07
    1-propoxy-2-propanol 183.4
    1-methoxy-2-propyl acetate 239.96
    2-(2-methoxypropoxy) propanol 215.9
    mesitylene 69.41
    ε-caprolactone 278.89
    p-cymene 54.78
    epichlorohydrin 545.81
    1,1,1-trichloroethane 320.41
    2-aminoethanol 105.78
    morpholine-4-carbaldehyde 642.27
    sulfolane 470.15
    2,2,4-trimethylpentane 15.29
    2-methyltetrahydrofuran 335.33
    n-hexyl acetate 198.75
    isooctane 13.61
    2-(2-butoxyethoxy)ethanol 270.45
    sec-butyl acetate 128.96
    tert-butyl acetate 192.21
    decalin 23.35
    glycerin 159.3
    diglyme 493.38
    acrylic acid 157.03
    isopropyl myristate 91.14
    n-butyric acid 140.25
    acetyl acetate 203.48
    di(2-ethylhexyl) phthalate 87.95
    ethyl propionate 163.32
    nitromethane 456.11
    1,2-diethoxyethane 307.85
    benzonitrile 195.77
    trioctyl phosphate 62.72
    1-bromopropane 153.03
    gamma-valerolactone 563.13
    n-decanol 68.3
    triethyl phosphate 95.1
    4-methyl-2-pentanol 74.33
    propionitrile 176.12
    vinylene carbonate 280.1
    1,1,2-trichlorotrifluoroethane 338.46
    DMS 284.28
    cumene 67.33
    2-octanol 54.8
    2-hexanone 175.95
    octyl acetate 114.92
    limonene 73.68
    1,2-dimethoxyethane 441.53
    ethyl orthosilicate 89.17
    tributyl phosphate 90.17
    diacetone alcohol 214.42
    N,N-dimethylaniline 168.71
    acrylonitrile 244.32
    aniline 152.0
    1,3-propanediol 129.43
    bromobenzene 194.37
    dibromomethane 322.88
    1,1,2,2-tetrachloroethane 534.19
    2-methyl-cyclohexyl acetate 127.3
    tetrabutyl urea 113.3
    diisobutyl methanol 59.16
    2-phenylethanol 140.13
    styrene 106.66
    dioctyl adipate 128.36
    dimethyl sulfate 343.12
    ethyl butyrate 131.8
    methyl lactate 171.07
    butyl lactate 105.92
    diethyl carbonate 114.51
    propanediol butyl ether 166.04
    triethyl orthoformate 108.99
    p-tert-butyltoluene 57.05
    methyl 4-tert-butylbenzoate 167.44
    morpholine 463.29
    tert-butylamine 122.13
    n-dodecanol 57.2
    dimethoxymethane 449.88
    ethylene carbonate 227.86
    cyrene 206.97
    2-ethoxyethyl acetate 219.28
    2-ethylhexyl acetate 138.22
    1,2,4-trichlorobenzene 241.78
    4-methylpyridine 296.24
    dibutyl ether 137.06
    2,6-dimethyl-4-heptanol 59.16
    DEF 287.9
    dimethyl isosorbide 344.36
    tetrachloroethylene 280.36
    eugenol 168.52
    triacetin 262.73
    span 80 155.8
    1,4-butanediol 74.77
    1,1-dichloroethane 324.38
    2-methyl-1-pentanol 100.01
    methyl formate 253.55
    2-methyl-1-butanol 100.45
    n-decane 19.92
    butyronitrile 139.16
    3,7-dimethyl-1-octanol 101.81
    1-chlorooctane 76.62
    1-chlorotetradecane 38.81
    n-nonane 18.45
    undecane 16.48
    tert-butylcyclohexane 25.44
    cyclooctane 9.93
    cyclopentanol 119.32
    tetrahydropyran 283.38
    tert-amyl methyl ether 185.6
    2,5,8-trioxanonane 378.68
    1-hexene 61.29
    2-isopropoxyethanol 178.96
    2,2,2-trifluoroethanol 113.02
    methyl butyrate 187.06

    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) 0.33%
Ageratum conyzoides leaf and stem (Pakistan) Ageratum conyzoides L., fam. Asteraceae (Compositae) 0.1%
Ageratum conyzoides (Nigeria) 85480-32-6 Ageratum conyzoides L., fam. Asteraceae (Compositae) 0.46%