3-Hydroxycarbofuran angelate

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  • Identifiers

    CAS number
    79189-81-4

    Molecular formula
    C17H21NO5

    SMILES
    C/C=C(/C)\C(=O)OC1C2=C(C(=CC=C2)OC(=O)NC)OC1(C)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 39.87%
    Fruity 35.27%
    Grape 28.33%
    Mint 25.92%
    Floral 25.88%
    Herbal 23.4%
    Dry 23.13%
    Sweet 22.5%
    Milky 20.53%
    Cooling 20.37%

     

    Flavor
    Bitter 44.9%
    Fruity 29.02%
    Odorless 24.29%
    Broom 20.47%
    Parsley 20.46%
    Heather 20.43%
    Genet 20.01%
    Ethyl benzoate 19.43%
    Bland 19.41%
    Orange flower 19.38%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.4 (neutral)

    Molecular weight
    319.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    275°C

    Flash point

    • 181.05 ˚C est.

  • Synonyms

    • 3-Hydroxycarbofuran angelate
    • 79189-81-4
    • 2,3-Dihydro-2,2-dimethyl-7-(((methylamino)carbonyl)oxy)-3-benzofuranyl-2-methyl-2-butenoate
    • 2-Butenoic acid, 2-methyl-, 2,3-dihydro-2,2-dimethyl-7-(((methylamino)carbonyl)oxy)-3-benzofuranyl ester, (Z)-
    • RefChem:94276
    • [2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl] (Z)-2-methylbut-2-enoate
    • 79189-81-4

  • Applications

    3-Hydroxycarbofuran angelate (CAS 79189-81-4) is primarily encountered in the fragrance sector as an odorant and fragrance intermediate; in perfumery it can contribute fruity and floral notes and may serve as a modest fixative in complex blends. It is also used in cosmetics and personal care products as a fragrance ingredient, and in household products such as air fresheners and cleaners to impart a lasting scent. In industrial manufacturing, it is employed as an intermediate for the synthesis of aroma compounds and related esters. It may also be evaluated for use in coatings or inks as a fragrance additive, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 398.76
    methanol 447.29
    isopropanol 284.78
    water 0.46
    ethyl acetate 563.67
    n-propanol 350.05
    acetone 776.33
    n-butanol 350.65
    acetonitrile 441.46
    DMF 975.43
    toluene 190.63
    isobutanol 269.48
    1,4-dioxane 771.98
    methyl acetate 608.63
    THF 1005.54
    2-butanone 677.64
    n-pentanol 296.12
    sec-butanol 416.07
    n-hexane 6.26
    ethylene glycol 42.34
    NMP 477.29
    cyclohexane 16.28
    DMSO 673.05
    n-butyl acetate 309.55
    n-octanol 94.59
    chloroform 893.95
    n-propyl acetate 360.87
    acetic acid 669.58
    dichloromethane 751.32
    cyclohexanone 571.77
    propylene glycol 58.56
    isopropyl acetate 321.57
    DMAc 1034.02
    2-ethoxyethanol 621.84
    isopentanol 329.81
    n-heptane 2.97
    ethyl formate 356.7
    1,2-dichloroethane 499.32
    n-hexanol 222.32
    2-methoxyethanol 756.61
    isobutyl acetate 211.84
    tetrachloromethane 80.39
    n-pentyl acetate 189.35
    transcutol 643.36
    n-heptanol 109.06
    ethylbenzene 111.82
    MIBK 264.43
    2-propoxyethanol 483.13
    tert-butanol 310.3
    MTBE 349.18
    2-butoxyethanol 275.07
    propionic acid 252.25
    o-xylene 97.91
    formic acid 227.82
    diethyl ether 395.87
    m-xylene 79.66
    p-xylene 164.22
    chlorobenzene 264.13
    dimethyl carbonate 246.39
    n-octane 3.25
    formamide 432.8
    cyclopentanone 536.8
    2-pentanone 501.76
    anisole 287.11
    cyclopentyl methyl ether 276.3
    gamma-butyrolactone 559.75
    1-methoxy-2-propanol 439.49
    pyridine 672.82
    3-pentanone 333.69
    furfural 537.46
    n-dodecane 4.49
    diethylene glycol 281.28
    diisopropyl ether 68.75
    tert-amyl alcohol 403.93
    acetylacetone 539.1
    n-hexadecane 5.2
    acetophenone 291.34
    methyl propionate 387.54
    isopentyl acetate 273.64
    trichloroethylene 959.17
    n-nonanol 91.48
    cyclohexanol 293.17
    benzyl alcohol 311.47
    2-ethylhexanol 112.54
    isooctanol 92.21
    dipropyl ether 83.06
    1,2-dichlorobenzene 208.22
    ethyl lactate 139.75
    propylene carbonate 365.95
    n-methylformamide 423.62
    2-pentanol 227.01
    n-pentane 6.33
    1-propoxy-2-propanol 212.64
    1-methoxy-2-propyl acetate 267.0
    2-(2-methoxypropoxy) propanol 204.05
    mesitylene 38.75
    ε-caprolactone 530.38
    p-cymene 44.78
    epichlorohydrin 931.85
    1,1,1-trichloroethane 409.4
    2-aminoethanol 126.36
    morpholine-4-carbaldehyde 744.59
    sulfolane 422.87
    2,2,4-trimethylpentane 7.49
    2-methyltetrahydrofuran 682.66
    n-hexyl acetate 242.22
    isooctane 3.47
    2-(2-butoxyethoxy)ethanol 280.86
    sec-butyl acetate 242.95
    tert-butyl acetate 268.38
    decalin 12.2
    glycerin 107.48
    diglyme 532.65
    acrylic acid 224.86
    isopropyl myristate 81.11
    n-butyric acid 457.18
    acetyl acetate 354.25
    di(2-ethylhexyl) phthalate 96.37
    ethyl propionate 262.7
    nitromethane 975.72
    1,2-diethoxyethane 267.56
    benzonitrile 337.18
    trioctyl phosphate 66.13
    1-bromopropane 266.71
    gamma-valerolactone 835.17
    n-decanol 62.97
    triethyl phosphate 95.21
    4-methyl-2-pentanol 123.79
    propionitrile 325.95
    vinylene carbonate 347.46
    1,1,2-trichlorotrifluoroethane 480.72
    DMS 218.08
    cumene 67.48
    2-octanol 80.01
    2-hexanone 355.88
    octyl acetate 113.59
    limonene 56.3
    1,2-dimethoxyethane 837.19
    ethyl orthosilicate 91.52
    tributyl phosphate 82.68
    diacetone alcohol 301.92
    N,N-dimethylaniline 158.14
    acrylonitrile 358.55
    aniline 287.89
    1,3-propanediol 303.64
    bromobenzene 248.64
    dibromomethane 451.27
    1,1,2,2-tetrachloroethane 730.97
    2-methyl-cyclohexyl acetate 151.25
    tetrabutyl urea 103.9
    diisobutyl methanol 50.86
    2-phenylethanol 259.4
    styrene 142.2
    dioctyl adipate 114.31
    dimethyl sulfate 288.17
    ethyl butyrate 181.79
    methyl lactate 165.71
    butyl lactate 123.69
    diethyl carbonate 136.72
    propanediol butyl ether 172.06
    triethyl orthoformate 118.04
    p-tert-butyltoluene 37.62
    methyl 4-tert-butylbenzoate 166.64
    morpholine 941.51
    tert-butylamine 138.54
    n-dodecanol 46.14
    dimethoxymethane 580.55
    ethylene carbonate 305.64
    cyrene 221.64
    2-ethoxyethyl acetate 276.16
    2-ethylhexyl acetate 202.62
    1,2,4-trichlorobenzene 253.05
    4-methylpyridine 679.46
    dibutyl ether 97.41
    2,6-dimethyl-4-heptanol 50.86
    DEF 534.87
    dimethyl isosorbide 265.21
    tetrachloroethylene 417.74
    eugenol 189.94
    triacetin 197.95
    span 80 146.24
    1,4-butanediol 133.06
    1,1-dichloroethane 491.45
    2-methyl-1-pentanol 335.06
    methyl formate 353.74
    2-methyl-1-butanol 365.89
    n-decane 7.0
    butyronitrile 364.31
    3,7-dimethyl-1-octanol 98.15
    1-chlorooctane 47.66
    1-chlorotetradecane 19.64
    n-nonane 5.41
    undecane 5.36
    tert-butylcyclohexane 9.4
    cyclooctane 3.58
    cyclopentanol 236.02
    tetrahydropyran 680.95
    tert-amyl methyl ether 275.3
    2,5,8-trioxanonane 330.2
    1-hexene 62.21
    2-isopropoxyethanol 406.22
    2,2,2-trifluoroethanol 223.33
    methyl butyrate 374.37

    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