Benzaldehyde, 4-(acetyloxy)-

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  • Identifiers

    CAS number
    878-00-2

    Molecular formula
    C9H8O3

    SMILES
    CC(=O)OC1=CC=C(C=C1)C=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Phenolic 61.79%
    Sweet 48.21%
    Vanilla 47.17%
    Floral 47.01%
    Balsamic 42.84%
    Spicy 41.54%
    Powdery 38.43%
    Aromatic 38.19%
    Cherry 37.99%
    Burnt 37.75%

    Scent© AI

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    7.72 (neutral)

    Molecular weight
    164.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    280°C

    Flash point est.
    123.67 ˚C

  • Synonyms

    • 4-Acetoxybenzaldehyde
    • 878-00-2
    • 4-Formylphenyl acetate
    • p-Acetoxybenzaldehyde
    • 4-Acetoxy benzaldehyde
    • (4-formylphenyl) acetate
    • Benzaldehyde, 4-(acetyloxy)-
    • p-Hydroxybenzaldehyde acetate
    • Acetic Acid 4-Formylphenyl Ester
    • Benzaldehyde, p-hydroxy-, acetate
    • MFCD00003384
    • 4-Acetoxybenzaldehdye
    • AI3-31884
    • EINECS 212-898-3
    • NSC 40537
    • XS4J9N72WD
    • DTXSID4061250
    • NSC-40537
    • P-FORMYLPHENYL ACETATE
    • Benzaldehyde, acetate
    • p-acetoxy benzaldehyde
    • 4-formylphenol acetate
    • para-acetoxybenzaldehyde
    • 4-Formylphenyl acetate #
    • 4-(acetyloxy)-benzaldehyd
    • bmse010134
    • UNII-XS4J9N72WD
    • 4-Acetoxybenzaldehyde, 98%
    • SCHEMBL203500
    • DTXCID8048600
    • CHEBI:86559
    • ALBB-001396
    • NSC40537
    • STR05110
    • STK501642
    • AKOS000414153
    • FA54844
    • AC-27845
    • SY042565
    • ?-Acetoxybenzaldehyde;4-Formylphenylacetate
    • DB-057023
    • CS-0130379
    • NS00039223
    • EN300-133569
    • Q27159245
    • Z57887890
    • 212-898-3

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 27.22
    methanol 39.75
    isopropanol 20.16
    water 1.37
    ethyl acetate 32.13
    n-propanol 18.22
    acetone 90.83
    n-butanol 17.02
    acetonitrile 45.09
    DMF 278.92
    toluene 9.26
    isobutanol 13.46
    1,4-dioxane 65.24
    methyl acetate 57.66
    THF 119.73
    2-butanone 55.35
    n-pentanol 17.42
    sec-butanol 16.99
    n-hexane 1.0
    ethylene glycol 23.39
    NMP 218.49
    cyclohexane 0.25
    DMSO 268.38
    n-butyl acetate 29.99
    n-octanol 13.13
    chloroform 49.93
    n-propyl acetate 29.74
    acetic acid 67.52
    dichloromethane 58.17
    cyclohexanone 53.67
    propylene glycol 18.85
    isopropyl acetate 25.71
    DMAc 328.95
    2-ethoxyethanol 71.21
    isopentanol 19.12
    n-heptane 0.82
    ethyl formate 32.0
    1,2-dichloroethane 40.15
    n-hexanol 14.77
    2-methoxyethanol 110.06
    isobutyl acetate 22.76
    tetrachloromethane 3.67
    n-pentyl acetate 16.61
    transcutol 239.73
    n-heptanol 9.33
    ethylbenzene 10.66
    MIBK 33.53
    2-propoxyethanol 65.5
    tert-butanol 42.98
    MTBE 31.87
    2-butoxyethanol 32.04
    propionic acid 37.12
    o-xylene 11.35
    formic acid 49.87
    diethyl ether 21.68
    m-xylene 10.46
    p-xylene 15.46
    chlorobenzene 22.79
    dimethyl carbonate 43.49
    n-octane 0.63
    formamide 83.33
    cyclopentanone 95.21
    2-pentanone 37.61
    anisole 56.49
    cyclopentyl methyl ether 35.3
    gamma-butyrolactone 127.74
    1-methoxy-2-propanol 73.28
    pyridine 42.37
    3-pentanone 31.21
    furfural 133.25
    n-dodecane 1.23
    diethylene glycol 78.51
    diisopropyl ether 8.29
    tert-amyl alcohol 31.64
    acetylacetone 73.52
    n-hexadecane 1.4
    acetophenone 56.86
    methyl propionate 41.87
    isopentyl acetate 32.6
    trichloroethylene 85.61
    n-nonanol 13.21
    cyclohexanol 14.99
    benzyl alcohol 35.64
    2-ethylhexanol 13.76
    isooctanol 9.23
    dipropyl ether 18.07
    1,2-dichlorobenzene 27.32
    ethyl lactate 33.86
    propylene carbonate 61.72
    n-methylformamide 87.99
    2-pentanol 12.24
    n-pentane 0.39
    1-propoxy-2-propanol 45.17
    1-methoxy-2-propyl acetate 53.89
    2-(2-methoxypropoxy) propanol 72.88
    mesitylene 8.32
    ε-caprolactone 53.34
    p-cymene 9.96
    epichlorohydrin 118.77
    1,1,1-trichloroethane 28.24
    2-aminoethanol 28.44
    morpholine-4-carbaldehyde 189.34
    sulfolane 176.58
    2,2,4-trimethylpentane 1.25
    2-methyltetrahydrofuran 51.61
    n-hexyl acetate 30.28
    isooctane 0.96
    2-(2-butoxyethoxy)ethanol 76.64
    sec-butyl acetate 24.93
    tert-butyl acetate 42.32
    decalin 2.08
    glycerin 52.57
    diglyme 130.95
    acrylic acid 46.1
    isopropyl myristate 17.58
    n-butyric acid 32.17
    acetyl acetate 30.22
    di(2-ethylhexyl) phthalate 21.97
    ethyl propionate 33.39
    nitromethane 179.84
    1,2-diethoxyethane 46.91
    benzonitrile 38.83
    trioctyl phosphate 13.92
    1-bromopropane 14.57
    gamma-valerolactone 142.99
    n-decanol 11.07
    triethyl phosphate 27.19
    4-methyl-2-pentanol 12.16
    propionitrile 29.6
    vinylene carbonate 60.41
    1,1,2-trichlorotrifluoroethane 94.24
    DMS 53.15
    cumene 11.44
    2-octanol 7.91
    2-hexanone 37.3
    octyl acetate 20.58
    limonene 11.89
    1,2-dimethoxyethane 131.1
    ethyl orthosilicate 23.97
    tributyl phosphate 21.2
    diacetone alcohol 62.7
    N,N-dimethylaniline 45.34
    acrylonitrile 49.23
    aniline 26.65
    1,3-propanediol 39.14
    bromobenzene 19.48
    dibromomethane 26.16
    1,1,2,2-tetrachloroethane 62.12
    2-methyl-cyclohexyl acetate 31.25
    tetrabutyl urea 31.95
    diisobutyl methanol 11.89
    2-phenylethanol 29.93
    styrene 14.09
    dioctyl adipate 30.88
    dimethyl sulfate 112.03
    ethyl butyrate 29.12
    methyl lactate 46.58
    butyl lactate 23.17
    diethyl carbonate 26.74
    propanediol butyl ether 41.88
    triethyl orthoformate 27.48
    p-tert-butyltoluene 10.62
    methyl 4-tert-butylbenzoate 48.71
    morpholine 75.51
    tert-butylamine 19.42
    n-dodecanol 9.33
    dimethoxymethane 105.87
    ethylene carbonate 40.15
    cyrene 68.9
    2-ethoxyethyl acetate 34.32
    2-ethylhexyl acetate 25.26
    1,2,4-trichlorobenzene 37.7
    4-methylpyridine 55.22
    dibutyl ether 20.1
    2,6-dimethyl-4-heptanol 11.89
    DEF 63.66
    dimethyl isosorbide 105.67
    tetrachloroethylene 29.85
    eugenol 53.57
    triacetin 56.4
    span 80 41.94
    1,4-butanediol 18.67
    1,1-dichloroethane 30.42
    2-methyl-1-pentanol 19.85
    methyl formate 71.29
    2-methyl-1-butanol 16.07
    n-decane 1.64
    butyronitrile 24.25
    3,7-dimethyl-1-octanol 16.56
    1-chlorooctane 8.23
    1-chlorotetradecane 4.9
    n-nonane 1.34
    undecane 1.41
    tert-butylcyclohexane 2.66
    cyclooctane 0.23
    cyclopentanol 19.92
    tetrahydropyran 26.88
    tert-amyl methyl ether 29.48
    2,5,8-trioxanonane 113.7
    1-hexene 6.72
    2-isopropoxyethanol 47.54
    2,2,2-trifluoroethanol 39.12
    methyl butyrate 42.63

    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
Alpinia laosensis (Vietnam) Alpinia laosensis Gagnep., fam. Zingiberaceae 0.1%