Benzaldehyde, 4-(acetyloxy)-3-ethoxy-

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  • Identifiers

    CAS number
    72207-94-4

    Molecular formula
    C11H12O4

    SMILES
    CCOC1=C(C=CC(=C1)C=O)OC(=O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Vanilla 71.86%
    Sweet 60.79%
    Floral 57.71%
    Creamy 51.47%
    Powdery 50.88%
    Balsamic 45.97%
    Spicy 45.74%
    Phenolic 39.83%
    Caramellic 37.91%
    Woody 37.26%

     

    Flavor
    Sweet 89.57%
    Woody 57.34%
    Vanilla 57.29%
    Powdery 50.36%
    Creamy 49.93%
    Floral 45.32%
    Spice 39.87%
    Clove 37.2%
    Spicy 35.32%
    Caramel 33.31%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.55 (neutral)

    Molecular weight
    208.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    310°C

    Flash point

    • 137.83 ˚C est.

  • Synonyms

    • 2-ethoxy-4-formylphenyl acetate
    • 72207-94-4
    • Ethyl vanillin acetate
    • 4-Acetoxy-3-ethoxybenzaldehyde
    • (2-ethoxy-4-formylphenyl) acetate
    • Ethylvanillin acetate
    • Benzaldehyde, 4-(acetyloxy)-3-ethoxy-
    • BRN 3305672
    • DTXSID8072530
    • 3-08-00-02030 (Beilstein Handbook Reference)
    • 4-formyl-2-ethoxyphenyl ethanoate
    • MFCD01666413
    • 2-ethoxy-4-formylphenylacetate
    • SCHEMBL1254905
    • DTXCID4047258
    • XRZFVPCFHPIMAD-UHFFFAOYSA-N
    • ALBB-001418
    • BBL015304
    • s9337
    • STK347791
    • AKOS000304595
    • CCG-266638
    • DA-53042
    • DS-11904
    • HY-107820
    • CS-0030697
    • E1415
    • EN300-227951
    • SR-01000242024
    • SR-01000242024-1
    • Z57887892

  • Applications

    Benzaldehyde, 4-(acetyloxy)-3-ethoxy- (CAS 72207-94-4) is used as a fragrance ingredient in perfumes, cosmetics, and household products; as a synthetic intermediate in the preparation of fragrance materials and related aromatic compounds; as a precursor in the synthesis of pharmaceutical and agrochemical agents; and as a feedstock for the production of aromatic compounds and specialty polymers.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 41.95
    methanol 85.71
    isopropanol 23.3
    water 0.64
    ethyl acetate 122.96
    n-propanol 23.05
    acetone 283.0
    n-butanol 23.36
    acetonitrile 164.68
    DMF 374.17
    toluene 39.47
    isobutanol 18.21
    1,4-dioxane 170.58
    methyl acetate 181.15
    THF 250.15
    2-butanone 157.04
    n-pentanol 24.39
    sec-butanol 21.16
    n-hexane 2.54
    ethylene glycol 25.53
    NMP 366.44
    cyclohexane 3.82
    DMSO 591.8
    n-butyl acetate 105.0
    n-octanol 17.57
    chloroform 205.9
    n-propyl acetate 97.76
    acetic acid 157.12
    dichloromethane 337.81
    cyclohexanone 177.74
    propylene glycol 14.27
    isopropyl acetate 62.47
    DMAc 461.26
    2-ethoxyethanol 92.16
    isopentanol 26.99
    n-heptane 1.88
    ethyl formate 110.43
    1,2-dichloroethane 233.12
    n-hexanol 24.29
    2-methoxyethanol 137.59
    isobutyl acetate 54.6
    tetrachloromethane 16.89
    n-pentyl acetate 40.45
    transcutol 237.24
    n-heptanol 13.03
    ethylbenzene 40.23
    MIBK 53.49
    2-propoxyethanol 81.67
    tert-butanol 49.8
    MTBE 53.18
    2-butoxyethanol 41.91
    propionic acid 66.3
    o-xylene 39.03
    formic acid 86.76
    diethyl ether 52.31
    m-xylene 31.14
    p-xylene 56.48
    chlorobenzene 96.9
    dimethyl carbonate 93.72
    n-octane 1.34
    formamide 171.54
    cyclopentanone 271.99
    2-pentanone 88.24
    anisole 109.84
    cyclopentyl methyl ether 68.91
    gamma-butyrolactone 355.93
    1-methoxy-2-propanol 69.94
    pyridine 168.61
    3-pentanone 85.61
    furfural 328.4
    n-dodecane 2.04
    diethylene glycol 94.47
    diisopropyl ether 14.49
    tert-amyl alcohol 40.18
    acetylacetone 176.28
    n-hexadecane 2.39
    acetophenone 122.5
    methyl propionate 112.43
    isopentyl acetate 80.23
    trichloroethylene 386.53
    n-nonanol 17.36
    cyclohexanol 32.73
    benzyl alcohol 79.66
    2-ethylhexanol 24.3
    isooctanol 12.85
    dipropyl ether 30.95
    1,2-dichlorobenzene 98.62
    ethyl lactate 54.16
    propylene carbonate 170.53
    n-methylformamide 154.01
    2-pentanol 14.87
    n-pentane 1.31
    1-propoxy-2-propanol 54.2
    1-methoxy-2-propyl acetate 89.83
    2-(2-methoxypropoxy) propanol 76.96
    mesitylene 20.3
    ε-caprolactone 155.36
    p-cymene 23.95
    epichlorohydrin 332.88
    1,1,1-trichloroethane 121.08
    2-aminoethanol 27.85
    morpholine-4-carbaldehyde 270.93
    sulfolane 415.57
    2,2,4-trimethylpentane 2.23
    2-methyltetrahydrofuran 138.65
    n-hexyl acetate 58.12
    isooctane 1.33
    2-(2-butoxyethoxy)ethanol 78.08
    sec-butyl acetate 59.15
    tert-butyl acetate 71.69
    decalin 6.35
    glycerin 41.9
    diglyme 174.97
    acrylic acid 88.3
    isopropyl myristate 26.93
    n-butyric acid 74.28
    acetyl acetate 112.87
    di(2-ethylhexyl) phthalate 36.67
    ethyl propionate 89.71
    nitromethane 426.09
    1,2-diethoxyethane 80.49
    benzonitrile 112.51
    trioctyl phosphate 22.82
    1-bromopropane 66.03
    gamma-valerolactone 289.37
    n-decanol 14.24
    triethyl phosphate 54.56
    4-methyl-2-pentanol 13.96
    propionitrile 82.63
    vinylene carbonate 172.03
    1,1,2-trichlorotrifluoroethane 181.67
    DMS 104.53
    cumene 27.83
    2-octanol 10.36
    2-hexanone 85.26
    octyl acetate 34.31
    limonene 29.8
    1,2-dimethoxyethane 230.15
    ethyl orthosilicate 45.06
    tributyl phosphate 34.78
    diacetone alcohol 75.87
    N,N-dimethylaniline 77.64
    acrylonitrile 143.08
    aniline 63.81
    1,3-propanediol 42.46
    bromobenzene 102.22
    dibromomethane 167.77
    1,1,2,2-tetrachloroethane 243.42
    2-methyl-cyclohexyl acetate 63.2
    tetrabutyl urea 48.14
    diisobutyl methanol 16.18
    2-phenylethanol 61.32
    styrene 54.71
    dioctyl adipate 50.83
    dimethyl sulfate 190.39
    ethyl butyrate 76.66
    methyl lactate 63.92
    butyl lactate 39.12
    diethyl carbonate 73.45
    propanediol butyl ether 41.7
    triethyl orthoformate 54.11
    p-tert-butyltoluene 21.65
    methyl 4-tert-butylbenzoate 69.15
    morpholine 147.74
    tert-butylamine 23.61
    n-dodecanol 11.92
    dimethoxymethane 171.7
    ethylene carbonate 132.54
    cyrene 94.18
    2-ethoxyethyl acetate 72.32
    2-ethylhexyl acetate 64.92
    1,2,4-trichlorobenzene 119.09
    4-methylpyridine 162.7
    dibutyl ether 31.24
    2,6-dimethyl-4-heptanol 16.18
    DEF 136.77
    dimethyl isosorbide 132.21
    tetrachloroethylene 140.7
    eugenol 72.2
    triacetin 84.19
    span 80 46.12
    1,4-butanediol 22.6
    1,1-dichloroethane 139.15
    2-methyl-1-pentanol 31.94
    methyl formate 182.94
    2-methyl-1-butanol 23.29
    n-decane 2.84
    butyronitrile 69.0
    3,7-dimethyl-1-octanol 21.88
    1-chlorooctane 15.26
    1-chlorotetradecane 8.62
    n-nonane 2.38
    undecane 2.33
    tert-butylcyclohexane 5.2
    cyclooctane 1.38
    cyclopentanol 38.68
    tetrahydropyran 94.24
    tert-amyl methyl ether 45.89
    2,5,8-trioxanonane 131.28
    1-hexene 15.83
    2-isopropoxyethanol 61.69
    2,2,2-trifluoroethanol 76.87
    methyl butyrate 128.65

    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