Benzenepropanal, beta-methyl-3-(1-methylethenyl)-

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  • Identifiers

    CAS number
    125109-84-4

    Molecular formula
    C13H16O

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

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 84.01%
    Floral 77.66%
    Fresh 59.68%
    Aldehydic 54.35%
    Lily 48.26%
    Muguet 44.05%
    Leafy 41.63%
    Ozone 41.25%
    Cortex 40.4%
    Herbal 39.82%

     

    Flavor
    Green 54.16%
    Herbal 51.8%
    Spicy 39.57%
    Floral 37.24%
    Fresh 37.14%
    Woody 32.32%
    Citrus 31.65%
    Spice 28.84%
    Sweet 27.01%
    Herb 26.5%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.53 (neutral)

    Molecular weight
    188.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    271°C

    Flash point

    • 119.28 ˚C est.

  • Synonyms

    • 125109-84-4
    • Butanal, 3-(3-(1-methylethenyl)phenyl)-
    • Benzenepropanal, beta-methyl-3-(1-methylethenyl)-
    • Benzenepropanal, .beta.-methyl-3-(1-methylethenyl)-
    • DTXSID50888911
    • SCHEMBL9579962
    • 3-(3-propen-2-ylphenyl)butanal
    • DTXCID601028182
    • NS00001445
    • 801-672-5

  • Applications

    Benzenepropanal, beta-methyl-3-(1-methylethenyl)- (CAS 125109-84-4) is commonly used as an aroma/fragrance ingredient and as an intermediate in fragrance and flavor chemistry. In perfumery it contributes distinctive aromatic notes, while in cosmetics and personal care products it serves as a fragrance component. In household products and air fresheners it provides scent profiles, and in the flavor domain it may be used as an aroma intermediate in formulating flavorings under regulatory compliance. The compound can also function as a building block in organic synthesis for the development of more complex fragrance molecules and related polymers or coatings, where it may be employed as a specialty precursor or additive under controlled conditions. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1950.21
    methanol 1399.63
    isopropanol 1458.48
    water 0.5
    ethyl acetate 1766.52
    n-propanol 1647.41
    acetone 1891.63
    n-butanol 1267.4
    acetonitrile 1975.57
    DMF 1815.26
    toluene 764.55
    isobutanol 918.35
    1,4-dioxane 2596.22
    methyl acetate 1672.42
    THF 2006.17
    2-butanone 1813.46
    n-pentanol 672.88
    sec-butanol 986.92
    n-hexane 38.63
    ethylene glycol 166.03
    NMP 680.6
    cyclohexane 78.3
    DMSO 1162.35
    n-butyl acetate 903.58
    n-octanol 190.7
    chloroform 3198.77
    n-propyl acetate 715.76
    acetic acid 618.02
    dichloromethane 3302.56
    cyclohexanone 1660.98
    propylene glycol 387.07
    isopropyl acetate 689.58
    DMAc 945.59
    2-ethoxyethanol 752.11
    isopentanol 731.8
    n-heptane 30.85
    ethyl formate 984.5
    1,2-dichloroethane 1957.67
    n-hexanol 766.47
    2-methoxyethanol 1393.74
    isobutyl acetate 401.03
    tetrachloromethane 287.71
    n-pentyl acetate 304.34
    transcutol 2132.0
    n-heptanol 206.45
    ethylbenzene 325.89
    MIBK 496.08
    2-propoxyethanol 1057.46
    tert-butanol 1157.06
    MTBE 864.85
    2-butoxyethanol 399.14
    propionic acid 761.88
    o-xylene 300.98
    formic acid 160.14
    diethyl ether 1232.41
    m-xylene 370.49
    p-xylene 339.75
    chlorobenzene 816.52
    dimethyl carbonate 338.71
    n-octane 13.98
    formamide 398.19
    cyclopentanone 1490.02
    2-pentanone 1179.05
    anisole 673.77
    cyclopentyl methyl ether 761.96
    gamma-butyrolactone 1422.14
    1-methoxy-2-propanol 978.02
    pyridine 2065.09
    3-pentanone 796.58
    furfural 1182.03
    n-dodecane 11.98
    diethylene glycol 545.29
    diisopropyl ether 194.45
    tert-amyl alcohol 710.31
    acetylacetone 832.9
    n-hexadecane 14.26
    acetophenone 470.47
    methyl propionate 1107.64
    isopentyl acetate 680.94
    trichloroethylene 3198.5
    n-nonanol 161.17
    cyclohexanol 714.15
    benzyl alcohol 551.97
    2-ethylhexanol 313.99
    isooctanol 161.76
    dipropyl ether 423.76
    1,2-dichlorobenzene 505.51
    ethyl lactate 239.77
    propylene carbonate 813.69
    n-methylformamide 999.51
    2-pentanol 623.41
    n-pentane 32.85
    1-propoxy-2-propanol 679.63
    1-methoxy-2-propyl acetate 707.82
    2-(2-methoxypropoxy) propanol 336.91
    mesitylene 169.1
    ε-caprolactone 1226.73
    p-cymene 140.1
    epichlorohydrin 2164.52
    1,1,1-trichloroethane 1429.87
    2-aminoethanol 506.83
    morpholine-4-carbaldehyde 1087.16
    sulfolane 913.24
    2,2,4-trimethylpentane 23.4
    2-methyltetrahydrofuran 1519.09
    n-hexyl acetate 413.49
    isooctane 21.04
    2-(2-butoxyethoxy)ethanol 524.58
    sec-butyl acetate 418.71
    tert-butyl acetate 521.15
    decalin 42.49
    glycerin 322.25
    diglyme 1056.04
    acrylic acid 491.6
    isopropyl myristate 150.11
    n-butyric acid 1141.45
    acetyl acetate 590.61
    di(2-ethylhexyl) phthalate 140.18
    ethyl propionate 565.93
    nitromethane 1365.07
    1,2-diethoxyethane 780.37
    benzonitrile 760.87
    trioctyl phosphate 93.62
    1-bromopropane 1004.5
    gamma-valerolactone 1791.03
    n-decanol 121.11
    triethyl phosphate 163.62
    4-methyl-2-pentanol 258.36
    propionitrile 1427.97
    vinylene carbonate 769.36
    1,1,2-trichlorotrifluoroethane 836.8
    DMS 369.46
    cumene 173.45
    2-octanol 140.15
    2-hexanone 710.86
    octyl acetate 194.25
    limonene 194.27
    1,2-dimethoxyethane 1329.08
    ethyl orthosilicate 158.35
    tributyl phosphate 127.83
    diacetone alcohol 560.12
    N,N-dimethylaniline 311.32
    acrylonitrile 1444.72
    aniline 854.61
    1,3-propanediol 782.23
    bromobenzene 801.39
    dibromomethane 1932.34
    1,1,2,2-tetrachloroethane 2060.36
    2-methyl-cyclohexyl acetate 300.44
    tetrabutyl urea 154.62
    diisobutyl methanol 162.01
    2-phenylethanol 478.79
    styrene 444.75
    dioctyl adipate 220.27
    dimethyl sulfate 330.49
    ethyl butyrate 519.57
    methyl lactate 303.71
    butyl lactate 237.45
    diethyl carbonate 328.17
    propanediol butyl ether 346.73
    triethyl orthoformate 271.12
    p-tert-butyltoluene 129.27
    methyl 4-tert-butylbenzoate 289.5
    morpholine 3053.76
    tert-butylamine 574.13
    n-dodecanol 92.23
    dimethoxymethane 1091.95
    ethylene carbonate 704.82
    cyrene 298.25
    2-ethoxyethyl acetate 492.89
    2-ethylhexyl acetate 472.4
    1,2,4-trichlorobenzene 584.55
    4-methylpyridine 1713.46
    dibutyl ether 301.42
    2,6-dimethyl-4-heptanol 162.01
    DEF 1009.66
    dimethyl isosorbide 566.09
    tetrachloroethylene 1118.05
    eugenol 304.56
    triacetin 358.4
    span 80 263.92
    1,4-butanediol 257.19
    1,1-dichloroethane 2123.91
    2-methyl-1-pentanol 461.69
    methyl formate 722.94
    2-methyl-1-butanol 665.02
    n-decane 21.46
    butyronitrile 1331.55
    3,7-dimethyl-1-octanol 201.33
    1-chlorooctane 134.89
    1-chlorotetradecane 47.49
    n-nonane 20.05
    undecane 15.56
    tert-butylcyclohexane 43.59
    cyclooctane 19.99
    cyclopentanol 687.0
    tetrahydropyran 2314.39
    tert-amyl methyl ether 450.15
    2,5,8-trioxanonane 612.71
    1-hexene 346.63
    2-isopropoxyethanol 479.36
    2,2,2-trifluoroethanol 178.86
    methyl butyrate 853.7

    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