Butanoic acid, 3-oxo-, (4-methoxyphenyl)methyl ester

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  • Identifiers

    CAS number
    61312-35-4

    Molecular formula
    C12H14O4

    SMILES
    CC(=O)CC(=O)OCC1=CC=C(C=C1)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 88.68%
    Sweet 70.83%
    Floral 56.45%
    Caramellic 46.33%
    Berry 42.18%
    Spicy 41.86%
    Balsamic 41.28%
    Vanilla 38.9%
    Woody 36.25%
    Cherry 35.42%

     

    Flavor
    Fruity 88.84%
    Sweet 83.67%
    Floral 61.25%
    Berry 39.24%
    Grape 36.73%
    Balsam 35.23%
    Spicy 32.94%
    Powdery 32.17%
    Plum 30.92%
    Cherry 30.47%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    7.97 (neutral)

    Molecular weight
    222.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    330°C

    Flash point

    • 151.57 ˚C est.

  • Synonyms

    • p-Anisyl acetoacetate
    • DTXSID5069463
    • Butanoic acid, 3-oxo-, (4-methoxyphenyl)methyl ester
    • RefChem:122098
    • DTXCID4043012
    • (4-methoxyphenyl)methyl 3-oxobutanoate
    • 61312-35-4
    • 4-methoxybenzyl 3-oxobutanoate
    • 3-Oxobutanoic acid 4-methoxybenzyl ester
    • para-anisyl acetoacetate
    • SCHEMBL10400038
    • SCHEMBL10400039
    • DB-294465
    • 61312-35-4

  • Applications

    Applications of Butanoic acid, 3-oxo-, (4-methoxyphenyl)methyl ester (CAS number: 61312-35-4) include its use as a synthetic intermediate in organic chemistry, particularly for beta-dicarbonyl building blocks that feed pharmaceutical, agrochemical, and specialty-chemical syntheses. The anisyl moiety makes it a candidate fragrance intermediate or aroma precursor, leveraging the 4-methoxyphenyl group in perfumery research. In polymer and coatings formulation, it can serve as a reactive ester precursor or coupling partner for resin systems and crosslinking processes. It may also be evaluated as a starting point for materials science and related research, where functionalized esters derived from beta-dicarbonyl chemistry are of interest.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 180.55
    methanol 257.08
    isopropanol 155.08
    water 1.89
    ethyl acetate 105.77
    n-propanol 105.6
    acetone 304.87
    n-butanol 75.1
    acetonitrile 231.64
    DMF 436.39
    toluene 15.79
    isobutanol 63.22
    1,4-dioxane 344.95
    methyl acetate 170.23
    THF 384.37
    2-butanone 145.03
    n-pentanol 54.06
    sec-butanol 82.6
    n-hexane 0.94
    ethylene glycol 113.99
    NMP 212.73
    cyclohexane 1.46
    DMSO 855.47
    n-butyl acetate 33.61
    n-octanol 19.88
    chloroform 223.11
    n-propyl acetate 51.6
    acetic acid 252.88
    dichloromethane 205.33
    cyclohexanone 116.07
    propylene glycol 215.63
    isopropyl acetate 50.04
    DMAc 666.58
    2-ethoxyethanol 273.89
    isopentanol 54.71
    n-heptane 0.86
    ethyl formate 72.85
    1,2-dichloroethane 112.66
    n-hexanol 27.8
    2-methoxyethanol 487.19
    isobutyl acetate 32.66
    tetrachloromethane 9.42
    n-pentyl acetate 16.6
    transcutol 602.0
    n-heptanol 13.14
    ethylbenzene 12.58
    MIBK 50.78
    2-propoxyethanol 142.61
    tert-butanol 205.46
    MTBE 68.94
    2-butoxyethanol 54.7
    propionic acid 120.98
    o-xylene 16.0
    formic acid 165.97
    diethyl ether 61.1
    m-xylene 14.21
    p-xylene 19.88
    chlorobenzene 32.04
    dimethyl carbonate 74.73
    n-octane 0.56
    formamide 268.46
    cyclopentanone 166.4
    2-pentanone 78.1
    anisole 84.45
    cyclopentyl methyl ether 74.02
    gamma-butyrolactone 201.75
    1-methoxy-2-propanol 319.3
    pyridine 105.59
    3-pentanone 60.06
    furfural 199.65
    n-dodecane 1.05
    diethylene glycol 204.42
    diisopropyl ether 11.36
    tert-amyl alcohol 99.73
    acetylacetone 153.22
    n-hexadecane 1.2
    acetophenone 73.48
    methyl propionate 110.65
    isopentyl acetate 34.46
    trichloroethylene 228.63
    n-nonanol 19.65
    cyclohexanol 60.05
    benzyl alcohol 76.24
    2-ethylhexanol 18.67
    isooctanol 12.45
    dipropyl ether 22.98
    1,2-dichlorobenzene 38.7
    ethyl lactate 56.16
    propylene carbonate 94.87
    n-methylformamide 196.57
    2-pentanol 37.7
    n-pentane 0.57
    1-propoxy-2-propanol 85.21
    1-methoxy-2-propyl acetate 77.56
    2-(2-methoxypropoxy) propanol 110.33
    mesitylene 9.06
    ε-caprolactone 105.52
    p-cymene 9.7
    epichlorohydrin 280.17
    1,1,1-trichloroethane 79.66
    2-aminoethanol 170.22
    morpholine-4-carbaldehyde 325.92
    sulfolane 242.59
    2,2,4-trimethylpentane 1.34
    2-methyltetrahydrofuran 139.13
    n-hexyl acetate 38.39
    isooctane 0.91
    2-(2-butoxyethoxy)ethanol 133.15
    sec-butyl acetate 34.64
    tert-butyl acetate 62.59
    decalin 2.41
    glycerin 293.54
    diglyme 264.26
    acrylic acid 115.37
    isopropyl myristate 17.34
    n-butyric acid 95.15
    acetyl acetate 81.99
    di(2-ethylhexyl) phthalate 24.43
    ethyl propionate 54.52
    nitromethane 536.24
    1,2-diethoxyethane 90.99
    benzonitrile 62.36
    trioctyl phosphate 13.66
    1-bromopropane 31.24
    gamma-valerolactone 259.1
    n-decanol 15.45
    triethyl phosphate 31.85
    4-methyl-2-pentanol 23.86
    propionitrile 90.51
    vinylene carbonate 93.96
    1,1,2-trichlorotrifluoroethane 252.53
    DMS 67.32
    cumene 12.06
    2-octanol 9.62
    2-hexanone 54.93
    octyl acetate 22.04
    limonene 12.42
    1,2-dimethoxyethane 346.1
    ethyl orthosilicate 27.78
    tributyl phosphate 22.39
    diacetone alcohol 119.5
    N,N-dimethylaniline 56.17
    acrylonitrile 122.34
    aniline 59.99
    1,3-propanediol 213.69
    bromobenzene 27.7
    dibromomethane 96.26
    1,1,2,2-tetrachloroethane 201.41
    2-methyl-cyclohexyl acetate 38.96
    tetrabutyl urea 32.27
    diisobutyl methanol 13.45
    2-phenylethanol 47.1
    styrene 17.06
    dioctyl adipate 36.78
    dimethyl sulfate 146.28
    ethyl butyrate 35.65
    methyl lactate 111.72
    butyl lactate 30.87
    diethyl carbonate 35.05
    propanediol butyl ether 83.64
    triethyl orthoformate 35.31
    p-tert-butyltoluene 9.66
    methyl 4-tert-butylbenzoate 56.22
    morpholine 395.36
    tert-butylamine 59.47
    n-dodecanol 12.13
    dimethoxymethane 272.46
    ethylene carbonate 75.01
    cyrene 105.42
    2-ethoxyethyl acetate 47.02
    2-ethylhexyl acetate 25.15
    1,2,4-trichlorobenzene 55.3
    4-methylpyridine 103.8
    dibutyl ether 25.87
    2,6-dimethyl-4-heptanol 13.45
    DEF 114.54
    dimethyl isosorbide 151.86
    tetrachloroethylene 79.68
    eugenol 63.01
    triacetin 78.41
    span 80 62.62
    1,4-butanediol 90.47
    1,1-dichloroethane 98.62
    2-methyl-1-pentanol 44.9
    methyl formate 145.94
    2-methyl-1-butanol 49.74
    n-decane 1.58
    butyronitrile 69.89
    3,7-dimethyl-1-octanol 23.97
    1-chlorooctane 8.93
    1-chlorotetradecane 4.51
    n-nonane 1.28
    undecane 1.26
    tert-butylcyclohexane 2.39
    cyclooctane 0.56
    cyclopentanol 78.57
    tetrahydropyran 130.44
    tert-amyl methyl ether 47.35
    2,5,8-trioxanonane 203.98
    1-hexene 6.7
    2-isopropoxyethanol 133.83
    2,2,2-trifluoroethanol 97.44
    methyl butyrate 69.44

    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