3-(4-Isobutyl-2-methylphenyl)propanal

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  • Identifiers

    CAS number
    1637294-12-2

    Molecular formula
    C14H20O

    SMILES
    CC1=C(C=CC(=C1)CC(C)C)CCC=O

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Floral 82.32%
    Green 81.03%
    Aldehydic 56.84%
    Fresh 56.47%
    Lily 54.9%
    Muguet 54.24%
    Ozone 42.09%
    Leafy 33.92%
    Woody 33.63%
    Melon 33.53%

    Scent© AI

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.73 (neutral)

    Molecular weight
    204.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    290°C

    Flash point est.
    128.76 ˚C

  • Synonyms

    • 3-(4-isobutyl-2-methylphenyl)propanal
    • DTXSID401019614
    • 1637294-12-2
    • SCHEMBL7149958
    • DTXCID901477560
    • DB-098911
    • 811-285-3
    • Nympheal

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4529.58
    methanol 3664.13
    isopropanol 2952.86
    water 0.18
    ethyl acetate 4386.49
    n-propanol 3112.28
    acetone 4835.09
    n-butanol 2746.71
    acetonitrile 3751.17
    DMF 3025.61
    toluene 1126.0
    isobutanol 1869.55
    1,4-dioxane 4483.63
    methyl acetate 2711.67
    THF 4911.23
    2-butanone 3063.47
    n-pentanol 1382.5
    sec-butanol 1529.62
    n-hexane 311.2
    ethylene glycol 211.91
    NMP 1186.37
    cyclohexane 363.28
    DMSO 1772.77
    n-butyl acetate 2491.31
    n-octanol 305.36
    chloroform 4390.44
    n-propyl acetate 1633.65
    acetic acid 1058.64
    dichloromethane 4934.32
    cyclohexanone 3073.89
    propylene glycol 422.6
    isopropyl acetate 2127.11
    DMAc 1373.51
    2-ethoxyethanol 1572.21
    isopentanol 1783.59
    n-heptane 134.44
    ethyl formate 1693.26
    1,2-dichloroethane 3708.15
    n-hexanol 1917.63
    2-methoxyethanol 3106.93
    isobutyl acetate 931.29
    tetrachloromethane 527.5
    n-pentyl acetate 662.51
    transcutol 3785.91
    n-heptanol 368.42
    ethylbenzene 454.02
    MIBK 1296.8
    2-propoxyethanol 2748.13
    tert-butanol 2368.03
    MTBE 2993.89
    2-butoxyethanol 722.29
    propionic acid 1096.45
    o-xylene 413.79
    formic acid 208.78
    diethyl ether 4890.49
    m-xylene 640.59
    p-xylene 475.8
    chlorobenzene 1176.73
    dimethyl carbonate 540.31
    n-octane 47.21
    formamide 478.98
    cyclopentanone 2820.84
    2-pentanone 3227.73
    anisole 921.64
    cyclopentyl methyl ether 2139.67
    gamma-butyrolactone 2512.27
    1-methoxy-2-propanol 2092.34
    pyridine 2311.76
    3-pentanone 1773.98
    furfural 1488.81
    n-dodecane 30.73
    diethylene glycol 1066.45
    diisopropyl ether 832.36
    tert-amyl alcohol 1187.37
    acetylacetone 2095.53
    n-hexadecane 36.29
    acetophenone 623.97
    methyl propionate 2328.25
    isopentyl acetate 1869.33
    trichloroethylene 4579.07
    n-nonanol 254.38
    cyclohexanol 1370.99
    benzyl alcohol 673.94
    2-ethylhexanol 765.98
    isooctanol 286.53
    dipropyl ether 1553.28
    1,2-dichlorobenzene 779.65
    ethyl lactate 362.24
    propylene carbonate 1312.04
    n-methylformamide 1592.66
    2-pentanol 1435.91
    n-pentane 248.34
    1-propoxy-2-propanol 1742.63
    1-methoxy-2-propyl acetate 1761.87
    2-(2-methoxypropoxy) propanol 480.84
    mesitylene 323.43
    ε-caprolactone 2184.79
    p-cymene 238.96
    epichlorohydrin 3898.29
    1,1,1-trichloroethane 2542.2
    2-aminoethanol 734.96
    morpholine-4-carbaldehyde 1853.0
    sulfolane 1669.09
    2,2,4-trimethylpentane 76.76
    2-methyltetrahydrofuran 3413.04
    n-hexyl acetate 848.19
    isooctane 80.74
    2-(2-butoxyethoxy)ethanol 841.8
    sec-butyl acetate 968.39
    tert-butyl acetate 1702.07
    decalin 130.17
    glycerin 338.68
    diglyme 1823.74
    acrylic acid 580.21
    isopropyl myristate 279.57
    n-butyric acid 2314.41
    acetyl acetate 1283.95
    di(2-ethylhexyl) phthalate 219.35
    ethyl propionate 1262.89
    nitromethane 2119.35
    1,2-diethoxyethane 2091.72
    benzonitrile 919.84
    trioctyl phosphate 165.16
    1-bromopropane 2527.69
    gamma-valerolactone 3400.83
    n-decanol 186.04
    triethyl phosphate 284.16
    4-methyl-2-pentanol 593.95
    propionitrile 2483.82
    vinylene carbonate 1057.4
    1,1,2-trichlorotrifluoroethane 1258.33
    DMS 620.67
    cumene 257.41
    2-octanol 214.75
    2-hexanone 1549.44
    octyl acetate 344.5
    limonene 410.68
    1,2-dimethoxyethane 2942.4
    ethyl orthosilicate 311.45
    tributyl phosphate 233.48
    diacetone alcohol 1221.87
    N,N-dimethylaniline 447.85
    acrylonitrile 1999.04
    aniline 1122.56
    1,3-propanediol 1306.38
    bromobenzene 1241.59
    dibromomethane 3299.77
    1,1,2,2-tetrachloroethane 3122.63
    2-methyl-cyclohexyl acetate 591.07
    tetrabutyl urea 259.13
    diisobutyl methanol 343.17
    2-phenylethanol 756.95
    styrene 610.62
    dioctyl adipate 366.83
    dimethyl sulfate 479.69
    ethyl butyrate 1266.95
    methyl lactate 434.18
    butyl lactate 393.63
    diethyl carbonate 605.49
    propanediol butyl ether 464.98
    triethyl orthoformate 636.6
    p-tert-butyltoluene 237.33
    methyl 4-tert-butylbenzoate 396.23
    morpholine 5419.81
    tert-butylamine 1506.72
    n-dodecanol 141.65
    dimethoxymethane 2941.65
    ethylene carbonate 1112.99
    cyrene 398.31
    2-ethoxyethyl acetate 1002.34
    2-ethylhexyl acetate 1237.82
    1,2,4-trichlorobenzene 783.78
    4-methylpyridine 2537.77
    dibutyl ether 772.09
    2,6-dimethyl-4-heptanol 343.17
    DEF 2446.9
    dimethyl isosorbide 889.36
    tetrachloroethylene 1848.76
    eugenol 380.13
    triacetin 538.33
    span 80 411.57
    1,4-butanediol 417.78
    1,1-dichloroethane 3775.0
    2-methyl-1-pentanol 975.56
    methyl formate 1029.02
    2-methyl-1-butanol 1439.48
    n-decane 58.8
    butyronitrile 3043.71
    3,7-dimethyl-1-octanol 335.13
    1-chlorooctane 288.82
    1-chlorotetradecane 97.79
    n-nonane 61.76
    undecane 40.57
    tert-butylcyclohexane 127.09
    cyclooctane 98.3
    cyclopentanol 1157.32
    tetrahydropyran 5028.63
    tert-amyl methyl ether 1319.52
    2,5,8-trioxanonane 915.38
    1-hexene 1356.71
    2-isopropoxyethanol 1030.29
    2,2,2-trifluoroethanol 226.76
    methyl butyrate 1788.79

    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