4-(3-Oxobutyl)phenyl 2-methylcrotonate

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  • Identifiers

    CAS number
    84812-72-6

    Molecular formula
    C15H18O3

    SMILES
    C/C=C(\C)/C(=O)OC1=CC=C(C=C1)CCC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 72.11%
    Floral 61.86%
    Sweet 57.46%
    Woody 54.49%
    Caramellic 45.24%
    Berry 42.67%
    Spicy 42.6%
    Dry 41.93%
    Balsamic 37.58%
    Herbal 36.4%

     

    Flavor
    Sweet 58.39%
    Floral 48.45%
    Fruity 40.7%
    Spicy 37.44%
    Woody 36.7%
    Powdery 30.5%
    Berry 29.12%
    Herbal 28.26%
    Minty 27.04%
    Balsam 26.87%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    9.03 (weak base)

    Molecular weight
    246.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    349°C

    Flash point

    • 157.1 ˚C est.

  • Synonyms

    • 4-(3-Oxobutyl)phenyl 2-methylcrotonate
    • 84812-72-6
    • EINECS 284-216-2
    • 4-(3-OXOBUTYL)PHENYL (2E)-2-METHYLBUT-2-ENOATE
    • PZTWELMXXHYEFC-NYYWCZLTSA-N
    • DTXSID301186070
    • NS00060893
    • 2-Butenoic acid, 2-methyl-, 4-(3-oxobutyl)phenyl ester, (E)-
    • 84812-72-6

  • Applications

    4-(3-Oxobutyl)phenyl 2-methylcrotonate (CAS 84812-72-6) is typically encountered as a fragrance-related intermediate and aroma component in perfumery and cosmetic formulations. It can also be evaluated as a chemical intermediate in the synthesis of fine chemicals and as a potential monomer precursor or reactive diluent in coatings, inks, and adhesives. In the polymers/plastics sector, it may serve as a building block for specialty polymers or as an additive to modify material properties. In industrial manufacturing, it is used as an intermediate for preparing other specialty compounds, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 721.73
    methanol 858.62
    isopropanol 488.85
    water 0.17
    ethyl acetate 795.55
    n-propanol 463.34
    acetone 493.64
    n-butanol 354.77
    acetonitrile 624.34
    DMF 411.07
    toluene 221.01
    isobutanol 272.77
    1,4-dioxane 1212.12
    methyl acetate 763.22
    THF 841.62
    2-butanone 751.2
    n-pentanol 326.17
    sec-butanol 526.22
    n-hexane 5.97
    ethylene glycol 40.75
    NMP 168.04
    cyclohexane 11.43
    DMSO 425.46
    n-butyl acetate 331.86
    n-octanol 96.39
    chloroform 1147.44
    n-propyl acetate 387.09
    acetic acid 339.85
    dichloromethane 1053.61
    cyclohexanone 479.25
    propylene glycol 144.37
    isopropyl acetate 344.46
    DMAc 752.86
    2-ethoxyethanol 626.57
    isopentanol 300.99
    n-heptane 3.21
    ethyl formate 271.87
    1,2-dichloroethane 613.74
    n-hexanol 214.49
    2-methoxyethanol 739.76
    isobutyl acetate 221.41
    tetrachloromethane 46.76
    n-pentyl acetate 149.31
    transcutol 1389.39
    n-heptanol 90.06
    ethylbenzene 158.22
    MIBK 228.19
    2-propoxyethanol 462.87
    tert-butanol 546.23
    MTBE 449.83
    2-butoxyethanol 227.22
    propionic acid 259.1
    o-xylene 124.23
    formic acid 98.39
    diethyl ether 476.74
    m-xylene 100.02
    p-xylene 202.34
    chlorobenzene 249.3
    dimethyl carbonate 142.58
    n-octane 3.62
    formamide 274.63
    cyclopentanone 376.77
    2-pentanone 388.97
    anisole 404.41
    cyclopentyl methyl ether 236.51
    gamma-butyrolactone 446.41
    1-methoxy-2-propanol 511.49
    pyridine 698.55
    3-pentanone 271.84
    furfural 421.33
    n-dodecane 6.13
    diethylene glycol 285.1
    diisopropyl ether 71.59
    tert-amyl alcohol 495.99
    acetylacetone 411.79
    n-hexadecane 7.04
    acetophenone 307.19
    methyl propionate 395.91
    isopentyl acetate 289.52
    trichloroethylene 1025.35
    n-nonanol 91.16
    cyclohexanol 221.49
    benzyl alcohol 306.0
    2-ethylhexanol 113.83
    isooctanol 78.48
    dipropyl ether 105.41
    1,2-dichlorobenzene 205.0
    ethyl lactate 131.76
    propylene carbonate 266.21
    n-methylformamide 255.5
    2-pentanol 236.35
    n-pentane 3.18
    1-propoxy-2-propanol 283.96
    1-methoxy-2-propyl acetate 315.48
    2-(2-methoxypropoxy) propanol 253.8
    mesitylene 51.7
    ε-caprolactone 427.33
    p-cymene 52.61
    epichlorohydrin 793.54
    1,1,1-trichloroethane 419.58
    2-aminoethanol 175.21
    morpholine-4-carbaldehyde 518.69
    sulfolane 298.01
    2,2,4-trimethylpentane 8.37
    2-methyltetrahydrofuran 626.69
    n-hexyl acetate 217.58
    isooctane 5.4
    2-(2-butoxyethoxy)ethanol 378.23
    sec-butyl acetate 278.09
    tert-butyl acetate 305.9
    decalin 16.08
    glycerin 143.45
    diglyme 689.53
    acrylic acid 168.48
    isopropyl myristate 86.97
    n-butyric acid 398.63
    acetyl acetate 316.38
    di(2-ethylhexyl) phthalate 85.63
    ethyl propionate 301.69
    nitromethane 635.21
    1,2-diethoxyethane 459.42
    benzonitrile 281.3
    trioctyl phosphate 51.9
    1-bromopropane 299.4
    gamma-valerolactone 644.76
    n-decanol 70.91
    triethyl phosphate 91.7
    4-methyl-2-pentanol 118.94
    propionitrile 371.07
    vinylene carbonate 264.15
    1,1,2-trichlorotrifluoroethane 344.32
    DMS 222.77
    cumene 87.38
    2-octanol 71.47
    2-hexanone 330.97
    octyl acetate 110.92
    limonene 66.5
    1,2-dimethoxyethane 947.92
    ethyl orthosilicate 90.14
    tributyl phosphate 75.55
    diacetone alcohol 342.06
    N,N-dimethylaniline 197.75
    acrylonitrile 412.38
    aniline 254.61
    1,3-propanediol 299.15
    bromobenzene 256.79
    dibromomethane 604.54
    1,1,2,2-tetrachloroethane 815.62
    2-methyl-cyclohexyl acetate 154.04
    tetrabutyl urea 95.23
    diisobutyl methanol 61.19
    2-phenylethanol 229.47
    styrene 216.99
    dioctyl adipate 130.29
    dimethyl sulfate 156.29
    ethyl butyrate 224.9
    methyl lactate 134.92
    butyl lactate 123.0
    diethyl carbonate 158.36
    propanediol butyl ether 208.58
    triethyl orthoformate 133.3
    p-tert-butyltoluene 50.29
    methyl 4-tert-butylbenzoate 176.75
    morpholine 1321.63
    tert-butylamine 228.14
    n-dodecanol 54.65
    dimethoxymethane 475.05
    ethylene carbonate 228.66
    cyrene 179.44
    2-ethoxyethyl acetate 294.3
    2-ethylhexyl acetate 213.24
    1,2,4-trichlorobenzene 238.77
    4-methylpyridine 662.24
    dibutyl ether 146.91
    2,6-dimethyl-4-heptanol 61.19
    DEF 358.98
    dimethyl isosorbide 344.67
    tetrachloroethylene 391.76
    eugenol 200.16
    triacetin 230.12
    span 80 176.12
    1,4-butanediol 137.84
    1,1-dichloroethane 587.95
    2-methyl-1-pentanol 293.16
    methyl formate 173.59
    2-methyl-1-butanol 295.09
    n-decane 9.24
    butyronitrile 359.44
    3,7-dimethyl-1-octanol 111.98
    1-chlorooctane 56.82
    1-chlorotetradecane 24.96
    n-nonane 7.27
    undecane 7.37
    tert-butylcyclohexane 16.35
    cyclooctane 2.95
    cyclopentanol 179.87
    tetrahydropyran 793.06
    tert-amyl methyl ether 301.8
    2,5,8-trioxanonane 480.2
    1-hexene 84.38
    2-isopropoxyethanol 411.59
    2,2,2-trifluoroethanol 85.6
    methyl butyrate 411.06

    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