Benzenepropanal, 3-(1,1-dimethylethyl)-

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  • Identifiers

    CAS number
    1023288-21-2

    Molecular formula
    C13H18O

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

  • Odor profile

    Fragrance
    Floral 88.85%
    Lily 56.18%
    Muguet 53.93%
    Aldehydic 53.28%
    Fresh 53.08%
    Green 51.05%
    Ozone 42.05%
    Woody 40.41%
    Sweet 40.38%
    Powdery 33.38%

     

    Flavor
    Green 67.96%
    Floral 56.53%
    Fresh 45.32%
    Herbal 43.42%
    Spicy 38.36%
    Woody 36.51%
    Bitter 35.62%
    Citrus 33.04%
    Leaf 32.06%
    Fruity 31.01%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.21 (neutral)

    Molecular weight
    190.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    271°C

    Flash point

    • 120.27 ˚C est.

  • Synonyms

    • 1023288-21-2
    • 3-(3-tert-butylphenyl)propanal
    • Benzenepropanal, 3-(1,1-dimethylethyl)-
    • 3-(3-(tert-Butyl)phenyl)propanal
    • Benzenepropanal,3-(1,1-dimethylethyl)-
    • SCHEMBL1653009
    • APFNXQQLJSEQBM-UHFFFAOYSA-N
    • DB-365466
    • EN300-1827713

  • Applications

    Benzenepropanal, 3-(1,1-dimethylethyl)- (CAS 1023288-21-2) is primarily used as a fragrance ingredient and as a synthetic intermediate in the fragrance industry, providing aldehyde notes for floral and woody scents; it may also serve as a fragrance component in cosmetics and personal care products, and as an aroma precursor in household cleaners. In addition, as an industrial synthesis intermediate, it is employed in the manufacture of aroma compounds for coatings, inks, and plastics, and as a building block in the development of specialty chemicals for adhesives and other polymer-related applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 376.69
    methanol 269.91
    isopropanol 349.09
    water 0.27
    ethyl acetate 750.38
    n-propanol 405.85
    acetone 753.78
    n-butanol 370.92
    acetonitrile 510.4
    DMF 865.44
    toluene 369.01
    isobutanol 307.68
    1,4-dioxane 821.26
    methyl acetate 760.92
    THF 1131.63
    2-butanone 835.49
    n-pentanol 264.55
    sec-butanol 314.82
    n-hexane 130.2
    ethylene glycol 67.45
    NMP 534.28
    cyclohexane 119.64
    DMSO 395.9
    n-butyl acetate 629.54
    n-octanol 181.19
    chloroform 1379.73
    n-propyl acetate 436.13
    acetic acid 197.98
    dichloromethane 1121.78
    cyclohexanone 835.25
    propylene glycol 166.54
    isopropyl acetate 466.39
    DMAc 675.46
    2-ethoxyethanol 332.83
    isopentanol 337.82
    n-heptane 74.47
    ethyl formate 380.13
    1,2-dichloroethane 827.13
    n-hexanol 507.57
    2-methoxyethanol 451.21
    isobutyl acetate 354.81
    tetrachloromethane 213.62
    n-pentyl acetate 244.87
    transcutol 1014.13
    n-heptanol 187.93
    ethylbenzene 267.1
    MIBK 403.79
    2-propoxyethanol 609.61
    tert-butanol 509.67
    MTBE 632.44
    2-butoxyethanol 286.18
    propionic acid 314.27
    o-xylene 248.67
    formic acid 52.57
    diethyl ether 588.72
    m-xylene 283.48
    p-xylene 315.69
    chlorobenzene 455.21
    dimethyl carbonate 242.87
    n-octane 35.35
    formamide 95.7
    cyclopentanone 1021.25
    2-pentanone 641.91
    anisole 497.47
    cyclopentyl methyl ether 577.27
    gamma-butyrolactone 913.62
    1-methoxy-2-propanol 485.46
    pyridine 594.98
    3-pentanone 532.24
    furfural 634.06
    n-dodecane 25.98
    diethylene glycol 309.89
    diisopropyl ether 212.97
    tert-amyl alcohol 374.38
    acetylacetone 568.02
    n-hexadecane 29.71
    acetophenone 379.48
    methyl propionate 583.07
    isopentyl acetate 535.09
    trichloroethylene 1408.43
    n-nonanol 157.74
    cyclohexanol 335.47
    benzyl alcohol 281.5
    2-ethylhexanol 289.76
    isooctanol 160.84
    dipropyl ether 406.12
    1,2-dichlorobenzene 403.68
    ethyl lactate 210.94
    propylene carbonate 571.43
    n-methylformamide 324.4
    2-pentanol 275.43
    n-pentane 74.56
    1-propoxy-2-propanol 513.58
    1-methoxy-2-propyl acetate 556.03
    2-(2-methoxypropoxy) propanol 282.2
    mesitylene 186.38
    ε-caprolactone 652.64
    p-cymene 161.32
    epichlorohydrin 1012.8
    1,1,1-trichloroethane 914.62
    2-aminoethanol 169.07
    morpholine-4-carbaldehyde 650.7
    sulfolane 735.23
    2,2,4-trimethylpentane 44.41
    2-methyltetrahydrofuran 794.72
    n-hexyl acetate 373.15
    isooctane 45.73
    2-(2-butoxyethoxy)ethanol 384.78
    sec-butyl acetate 346.42
    tert-butyl acetate 511.82
    decalin 82.26
    glycerin 164.8
    diglyme 670.72
    acrylic acid 226.16
    isopropyl myristate 170.14
    n-butyric acid 456.13
    acetyl acetate 371.4
    di(2-ethylhexyl) phthalate 138.55
    ethyl propionate 413.55
    nitromethane 454.4
    1,2-diethoxyethane 474.22
    benzonitrile 372.55
    trioctyl phosphate 106.21
    1-bromopropane 568.65
    gamma-valerolactone 962.38
    n-decanol 128.8
    triethyl phosphate 169.06
    4-methyl-2-pentanol 201.81
    propionitrile 550.51
    vinylene carbonate 476.56
    1,1,2-trichlorotrifluoroethane 514.67
    DMS 345.34
    cumene 194.84
    2-octanol 128.65
    2-hexanone 470.46
    octyl acetate 201.89
    limonene 221.24
    1,2-dimethoxyethane 677.73
    ethyl orthosilicate 168.28
    tributyl phosphate 142.66
    diacetone alcohol 452.99
    N,N-dimethylaniline 318.11
    acrylonitrile 533.59
    aniline 345.55
    1,3-propanediol 216.27
    bromobenzene 516.1
    dibromomethane 795.92
    1,1,2,2-tetrachloroethane 1122.61
    2-methyl-cyclohexyl acetate 310.95
    tetrabutyl urea 173.52
    diisobutyl methanol 177.66
    2-phenylethanol 327.72
    styrene 307.92
    dioctyl adipate 216.29
    dimethyl sulfate 304.82
    ethyl butyrate 419.1
    methyl lactate 245.01
    butyl lactate 208.27
    diethyl carbonate 262.57
    propanediol butyl ether 245.88
    triethyl orthoformate 249.38
    p-tert-butyltoluene 167.94
    methyl 4-tert-butylbenzoate 300.89
    morpholine 812.37
    tert-butylamine 345.48
    n-dodecanol 106.4
    dimethoxymethane 504.68
    ethylene carbonate 413.96
    cyrene 276.62
    2-ethoxyethyl acetate 334.39
    2-ethylhexyl acetate 409.48
    1,2,4-trichlorobenzene 454.35
    4-methylpyridine 651.84
    dibutyl ether 287.52
    2,6-dimethyl-4-heptanol 177.66
    DEF 543.23
    dimethyl isosorbide 486.32
    tetrachloroethylene 638.16
    eugenol 270.38
    triacetin 334.58
    span 80 249.5
    1,4-butanediol 108.43
    1,1-dichloroethane 999.14
    2-methyl-1-pentanol 242.96
    methyl formate 273.25
    2-methyl-1-butanol 287.03
    n-decane 44.9
    butyronitrile 529.41
    3,7-dimethyl-1-octanol 199.67
    1-chlorooctane 185.49
    1-chlorotetradecane 72.53
    n-nonane 45.73
    undecane 33.1
    tert-butylcyclohexane 89.59
    cyclooctane 48.87
    cyclopentanol 322.53
    tetrahydropyran 831.5
    tert-amyl methyl ether 411.2
    2,5,8-trioxanonane 422.09
    1-hexene 397.22
    2-isopropoxyethanol 301.55
    2,2,2-trifluoroethanol 92.58
    methyl butyrate 497.92

    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