Benzaldehyde, 2,4-bis(1-methylethyl)-

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  • Identifiers

    CAS number
    68459-95-0

    Molecular formula
    C13H18O

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

    Safety labels

  • Odor profile

    Fragrance
    Herbal 79.23%
    Spicy 70.49%
    Green 67.91%
    Woody 52.79%
    Leafy 37.45%
    Phenolic 37.23%
    Earthy 36.09%
    Fresh 33.26%
    Mint 31.85%
    Medicinal 29.79%

     

    Flavor
    Herbal 63.15%
    Woody 50.97%
    Spicy 45.96%
    Spice 36.21%
    Green 35.26%
    Herb 28.0%
    Cumin 25.64%
    Bitter 24.68%
    Wood 24.41%
    Terpene 23.85%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.69 (neutral)

    Molecular weight
    190.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    261°C

    Flash point

    • 115.03 ˚C est.

  • Synonyms

    • 2,4-Diisopropylbenzaldehyde
    • Benzaldehyde, 2,4-bis(1-methylethyl)-
    • 68459-95-0
    • EINECS 270-621-1
    • DTXSID9071555
    • RefChem:561315
    • DTXCID5046015
    • 2,4-di(propan-2-yl)benzaldehyde
    • 2,4-Bis(isopropyl)benzaldehyde
    • 2,4-diisopropyl benzaldehyde
    • SCHEMBL6197624
    • SCHEMBL7678208
    • BKKSNSNLVYSDPD-UHFFFAOYSA-N
    • NS00012259
    • 68459-95-0

  • Applications

    2,4-bis(1-methylethyl)benzaldehyde (CAS 68459-95-0) is primarily used as an intermediate in fragrance chemistry, serving as a building block for perfume ingredients and aroma compounds. It may be employed in cosmetics and personal care formulations and in household fragrance products as a fragrance precursor or odorant. It also appears as a synthetic intermediate in pharmaceutical manufacturing and in the industrial production of specialty chemicals for coatings and polymers. Its use is typically as an intermediate rather than a finished product, and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 688.78
    methanol 446.02
    isopropanol 608.1
    water 0.13
    ethyl acetate 1235.27
    n-propanol 780.59
    acetone 1712.17
    n-butanol 685.39
    acetonitrile 1446.98
    DMF 2505.29
    toluene 1013.79
    isobutanol 565.2
    1,4-dioxane 1866.29
    methyl acetate 1391.57
    THF 2679.95
    2-butanone 1830.22
    n-pentanol 402.98
    sec-butanol 592.03
    n-hexane 147.33
    ethylene glycol 51.22
    NMP 1843.51
    cyclohexane 260.14
    DMSO 958.4
    n-butyl acetate 1151.93
    n-octanol 213.37
    chloroform 3647.71
    n-propyl acetate 710.49
    acetic acid 343.41
    dichloromethane 4223.35
    cyclohexanone 2576.06
    propylene glycol 113.62
    isopropyl acetate 553.88
    DMAc 1153.91
    2-ethoxyethanol 391.46
    isopentanol 508.6
    n-heptane 82.19
    ethyl formate 930.17
    1,2-dichloroethane 2904.9
    n-hexanol 652.9
    2-methoxyethanol 696.86
    isobutyl acetate 376.29
    tetrachloromethane 573.01
    n-pentyl acetate 427.72
    transcutol 791.14
    n-heptanol 231.51
    ethylbenzene 491.97
    MIBK 558.61
    2-propoxyethanol 724.36
    tert-butanol 563.52
    MTBE 748.84
    2-butoxyethanol 324.63
    propionic acid 557.68
    o-xylene 499.64
    formic acid 61.87
    diethyl ether 1088.84
    m-xylene 554.84
    p-xylene 579.32
    chlorobenzene 1295.04
    dimethyl carbonate 328.95
    n-octane 36.19
    formamide 200.29
    cyclopentanone 2898.74
    2-pentanone 1304.2
    anisole 719.28
    cyclopentyl methyl ether 1177.01
    gamma-butyrolactone 2626.61
    1-methoxy-2-propanol 567.89
    pyridine 2226.0
    3-pentanone 1037.01
    furfural 1661.26
    n-dodecane 21.51
    diethylene glycol 268.11
    diisopropyl ether 227.12
    tert-amyl alcohol 496.04
    acetylacetone 907.07
    n-hexadecane 26.96
    acetophenone 621.42
    methyl propionate 1043.2
    isopentyl acetate 788.13
    trichloroethylene 4566.3
    n-nonanol 183.53
    cyclohexanol 690.43
    benzyl alcohol 511.29
    2-ethylhexanol 362.15
    isooctanol 180.27
    dipropyl ether 509.62
    1,2-dichlorobenzene 957.07
    ethyl lactate 218.18
    propylene carbonate 1226.68
    n-methylformamide 1075.2
    2-pentanol 425.81
    n-pentane 121.95
    1-propoxy-2-propanol 541.09
    1-methoxy-2-propyl acetate 610.35
    2-(2-methoxypropoxy) propanol 240.02
    mesitylene 287.59
    ε-caprolactone 1659.75
    p-cymene 238.74
    epichlorohydrin 2869.12
    1,1,1-trichloroethane 2120.36
    2-aminoethanol 173.73
    morpholine-4-carbaldehyde 1355.66
    sulfolane 1965.64
    2,2,4-trimethylpentane 44.11
    2-methyltetrahydrofuran 1967.65
    n-hexyl acetate 553.67
    isooctane 36.25
    2-(2-butoxyethoxy)ethanol 324.02
    sec-butyl acetate 391.33
    tert-butyl acetate 486.6
    decalin 100.35
    glycerin 100.56
    diglyme 722.09
    acrylic acid 401.05
    isopropyl myristate 178.56
    n-butyric acid 798.01
    acetyl acetate 456.22
    di(2-ethylhexyl) phthalate 159.58
    ethyl propionate 621.65
    nitromethane 1056.23
    1,2-diethoxyethane 558.53
    benzonitrile 933.2
    trioctyl phosphate 120.7
    1-bromopropane 1571.04
    gamma-valerolactone 2493.62
    n-decanol 133.65
    triethyl phosphate 191.02
    4-methyl-2-pentanol 201.32
    propionitrile 1293.59
    vinylene carbonate 990.78
    1,1,2-trichlorotrifluoroethane 900.35
    DMS 401.5
    cumene 262.03
    2-octanol 169.26
    2-hexanone 795.54
    octyl acetate 238.54
    limonene 340.72
    1,2-dimethoxyethane 1091.16
    ethyl orthosilicate 185.75
    tributyl phosphate 146.27
    diacetone alcohol 483.36
    N,N-dimethylaniline 403.26
    acrylonitrile 1479.23
    aniline 875.53
    1,3-propanediol 295.57
    bromobenzene 1408.04
    dibromomethane 2823.22
    1,1,2,2-tetrachloroethane 2866.41
    2-methyl-cyclohexyl acetate 386.49
    tetrabutyl urea 200.27
    diisobutyl methanol 175.67
    2-phenylethanol 515.15
    styrene 623.1
    dioctyl adipate 250.41
    dimethyl sulfate 439.95
    ethyl butyrate 632.63
    methyl lactate 262.99
    butyl lactate 274.9
    diethyl carbonate 362.44
    propanediol butyl ether 245.42
    triethyl orthoformate 317.71
    p-tert-butyltoluene 218.25
    methyl 4-tert-butylbenzoate 353.23
    morpholine 2215.97
    tert-butylamine 380.04
    n-dodecanol 95.79
    dimethoxymethane 994.32
    ethylene carbonate 875.26
    cyrene 323.95
    2-ethoxyethyl acetate 492.79
    2-ethylhexyl acetate 633.54
    1,2,4-trichlorobenzene 1011.63
    4-methylpyridine 2242.83
    dibutyl ether 317.52
    2,6-dimethyl-4-heptanol 175.67
    DEF 1331.15
    dimethyl isosorbide 586.51
    tetrachloroethylene 1682.83
    eugenol 307.49
    triacetin 336.42
    span 80 237.33
    1,4-butanediol 120.9
    1,1-dichloroethane 2686.62
    2-methyl-1-pentanol 348.2
    methyl formate 788.64
    2-methyl-1-butanol 517.98
    n-decane 41.24
    butyronitrile 1297.61
    3,7-dimethyl-1-octanol 195.66
    1-chlorooctane 228.39
    1-chlorotetradecane 76.43
    n-nonane 42.64
    undecane 28.95
    tert-butylcyclohexane 83.53
    cyclooctane 78.18
    cyclopentanol 785.97
    tetrahydropyran 2236.98
    tert-amyl methyl ether 477.46
    2,5,8-trioxanonane 410.48
    1-hexene 547.95
    2-isopropoxyethanol 286.02
    2,2,2-trifluoroethanol 134.53
    methyl butyrate 953.93

    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