6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran

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  • Identifiers

    CAS number
    71822-00-9

    Molecular formula
    C13H16O2

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 62.35%
    Floral 58.96%
    Powdery 39.31%
    Vanilla 33.4%
    Herbal 30.95%
    Phenolic 30.54%
    Spicy 30.34%
    Hay 29.19%
    Creamy 29.02%
    Woody 28.49%

     

    Flavor
    Sweet 59.65%
    Floral 51.04%
    Bitter 50.78%
    Woody 36.31%
    Powdery 32.74%
    Fruity 31.86%
    Herbal 31.59%
    Spicy 29.89%
    Flower 27.16%
    Balsam 26.78%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.88 (weak base)

    Molecular weight
    204.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    337°C

    Flash point

    • 144.24 ˚C est.

  • Synonyms

    • 71822-00-9
    • 1-(2,2-dimethylchromen-6-yl)ethanol
    • Demethoxyencecalinol
    • 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran
    • 1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-ol
    • 2H-1-Benzopyran-6-methanol, alpha,2,2-trimethyl-
    • starbld0039235
    • orb1681048
    • CHEMBL1824096
    • DTXSID60992518
    • CHEBI:180839
    • ICIIMFRGWJJFIH-UHFFFAOYSA-N
    • WCA82200
    • MFCD28336194
    • AKOS040762847
    • 6-(1'-Hydroxyethyl)-2,2-dimethylchromene
    • CS-1057383
    • 6-(1'-hydroxylethyl)-2,2-dimethyl chromene
    • |_,2,2-Trimethyl-2H-1-benzopyran-6-methanol
    • alpha,2,2-Trimethyl-2h-1-benzopyran-6-methanol
    • a,2,2-Trimethyl-2H-1-benzopyran-6-methanol, 9CI
    • 1-(2,2-Dimethyl-2H-1-benzopyran-6-yl)ethan-1-ol
    • 71822-00-9

  • Applications

    6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran, CAS 71822-00-9, is primarily used as a fragrance/odorant ingredient in perfumery and cosmetics; it can be employed as a fragrance component in household products such as cleaners and air fresheners; it may be evaluated for flavor/aroma applications in food products where permitted by regulatory approvals; it can also serve as an intermediate in industrial manufacturing for specialty chemicals and as a precursor in polymer/plastic formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 223.03
    methanol 265.03
    isopropanol 238.17
    water 1.46
    ethyl acetate 278.8
    n-propanol 198.65
    acetone 406.53
    n-butanol 189.23
    acetonitrile 242.49
    DMF 679.74
    toluene 87.59
    isobutanol 165.43
    1,4-dioxane 621.65
    methyl acetate 369.68
    THF 698.96
    2-butanone 309.95
    n-pentanol 144.88
    sec-butanol 171.03
    n-hexane 21.08
    ethylene glycol 119.56
    NMP 308.54
    cyclohexane 23.62
    DMSO 481.43
    n-butyl acetate 189.2
    n-octanol 121.21
    chloroform 476.13
    n-propyl acetate 156.29
    acetic acid 161.37
    dichloromethane 381.25
    cyclohexanone 287.8
    propylene glycol 190.3
    isopropyl acetate 174.77
    DMAc 618.77
    2-ethoxyethanol 310.59
    isopentanol 181.19
    n-heptane 19.29
    ethyl formate 146.2
    1,2-dichloroethane 259.91
    n-hexanol 186.05
    2-methoxyethanol 458.34
    isobutyl acetate 134.83
    tetrachloromethane 50.41
    n-pentyl acetate 127.71
    transcutol 1037.05
    n-heptanol 95.39
    ethylbenzene 60.97
    MIBK 167.82
    2-propoxyethanol 394.19
    tert-butanol 363.57
    MTBE 370.55
    2-butoxyethanol 182.33
    propionic acid 171.54
    o-xylene 68.98
    formic acid 80.57
    diethyl ether 294.6
    m-xylene 82.03
    p-xylene 83.35
    chlorobenzene 128.08
    dimethyl carbonate 186.27
    n-octane 14.65
    formamide 134.9
    cyclopentanone 359.38
    2-pentanone 223.75
    anisole 189.23
    cyclopentyl methyl ether 249.7
    gamma-butyrolactone 362.04
    1-methoxy-2-propanol 412.96
    pyridine 192.77
    3-pentanone 195.0
    furfural 301.34
    n-dodecane 16.61
    diethylene glycol 373.27
    diisopropyl ether 99.1
    tert-amyl alcohol 235.9
    acetylacetone 300.04
    n-hexadecane 18.66
    acetophenone 148.39
    methyl propionate 261.97
    isopentyl acetate 188.89
    trichloroethylene 472.0
    n-nonanol 106.95
    cyclohexanol 148.29
    benzyl alcohol 130.65
    2-ethylhexanol 107.89
    isooctanol 82.8
    dipropyl ether 140.08
    1,2-dichlorobenzene 129.04
    ethyl lactate 111.03
    propylene carbonate 210.98
    n-methylformamide 224.24
    2-pentanol 147.74
    n-pentane 18.43
    1-propoxy-2-propanol 244.71
    1-methoxy-2-propyl acetate 249.43
    2-(2-methoxypropoxy) propanol 217.8
    mesitylene 59.75
    ε-caprolactone 239.88
    p-cymene 51.27
    epichlorohydrin 464.49
    1,1,1-trichloroethane 241.14
    2-aminoethanol 164.34
    morpholine-4-carbaldehyde 528.13
    sulfolane 385.8
    2,2,4-trimethylpentane 18.6
    2-methyltetrahydrofuran 382.4
    n-hexyl acetate 198.71
    isooctane 18.39
    2-(2-butoxyethoxy)ethanol 302.63
    sec-butyl acetate 124.51
    tert-butyl acetate 210.66
    decalin 21.33
    glycerin 235.38
    diglyme 501.16
    acrylic acid 150.33
    isopropyl myristate 94.6
    n-butyric acid 176.88
    acetyl acetate 176.26
    di(2-ethylhexyl) phthalate 81.8
    ethyl propionate 140.65
    nitromethane 353.47
    1,2-diethoxyethane 361.31
    benzonitrile 142.54
    trioctyl phosphate 67.24
    1-bromopropane 143.5
    gamma-valerolactone 482.39
    n-decanol 88.38
    triethyl phosphate 84.62
    4-methyl-2-pentanol 113.4
    propionitrile 180.73
    vinylene carbonate 217.84
    1,1,2-trichlorotrifluoroethane 280.66
    DMS 230.88
    cumene 53.94
    2-octanol 77.27
    2-hexanone 168.01
    octyl acetate 115.76
    limonene 71.77
    1,2-dimethoxyethane 465.05
    ethyl orthosilicate 85.34
    tributyl phosphate 89.95
    diacetone alcohol 249.79
    N,N-dimethylaniline 124.39
    acrylonitrile 200.05
    aniline 130.48
    1,3-propanediol 214.37
    bromobenzene 131.65
    dibromomethane 224.1
    1,1,2,2-tetrachloroethane 393.84
    2-methyl-cyclohexyl acetate 120.76
    tetrabutyl urea 107.23
    diisobutyl methanol 75.52
    2-phenylethanol 136.74
    styrene 73.54
    dioctyl adipate 117.66
    dimethyl sulfate 264.7
    ethyl butyrate 126.16
    methyl lactate 167.99
    butyl lactate 113.0
    diethyl carbonate 102.66
    propanediol butyl ether 216.59
    triethyl orthoformate 109.36
    p-tert-butyltoluene 56.68
    methyl 4-tert-butylbenzoate 144.91
    morpholine 548.37
    tert-butylamine 199.02
    n-dodecanol 74.19
    dimethoxymethane 476.97
    ethylene carbonate 192.65
    cyrene 185.68
    2-ethoxyethyl acetate 224.07
    2-ethylhexyl acetate 148.2
    1,2,4-trichlorobenzene 158.75
    4-methylpyridine 220.88
    dibutyl ether 166.56
    2,6-dimethyl-4-heptanol 75.52
    DEF 229.36
    dimethyl isosorbide 313.66
    tetrachloroethylene 220.2
    eugenol 146.34
    triacetin 230.07
    span 80 166.73
    1,4-butanediol 114.59
    1,1-dichloroethane 265.85
    2-methyl-1-pentanol 134.16
    methyl formate 218.46
    2-methyl-1-butanol 155.24
    n-decane 25.16
    butyronitrile 154.72
    3,7-dimethyl-1-octanol 118.3
    1-chlorooctane 86.35
    1-chlorotetradecane 42.44
    n-nonane 24.22
    undecane 19.94
    tert-butylcyclohexane 24.5
    cyclooctane 12.24
    cyclopentanol 155.24
    tetrahydropyran 378.26
    tert-amyl methyl ether 225.63
    2,5,8-trioxanonane 375.79
    1-hexene 67.88
    2-isopropoxyethanol 237.18
    2,2,2-trifluoroethanol 95.69
    methyl butyrate 158.85

    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