Benzeneacetaldehyde, 3,4-dimethyl-

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  • Identifiers

    CAS number
    68844-97-3

    Molecular formula
    C10H12O

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

    Safety labels

  • Odor profile

    Fragrance
    Green 80.29%
    Floral 67.49%
    Sweet 44.6%
    Fresh 39.13%
    Woody 38.32%
    Aldehydic 38.13%
    Cortex 36.58%
    Leafy 35.4%
    Melon 34.15%
    Hyacinth 33.36%

     

    Flavor
    Sweet 58.94%
    Floral 45.62%
    Spicy 44.9%
    Cherry 37.05%
    Woody 36.85%
    Spice 36.06%
    Fruity 35.93%
    Almond 33.49%
    Phenolic 32.27%
    Bitter 31.13%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    6.47 (neutral)

    Molecular weight
    148.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    258°C

    Flash point

    • 93.51 ˚C est.

  • Synonyms

    • 3,4-Xylylacetaldehyde
    • 3,4-Dimethylphenylacetaldehyde
    • Benzeneacetaldehyde, 3,4-dimethyl-
    • EINECS 272-445-0
    • 3,4-DIMETHYLBENZENEACETALDEHYDE
    • RefChem:562805
    • 272-445-0
    • 2-(3,4-dimethylphenyl)acetaldehyde
    • 68844-97-3
    • (3,4-Dimethylphenyl)acetaldehyde
    • MFCD02261753
    • AMT73VE86M
    • 4,9-Decadienal,5,9-dimethyl
    • SCHEMBL2560484
    • SCHEMBL5255980
    • DTXSID0052673
    • 3,4-Dimethyl-benzeneacetaldehyde
    • 3,4-Dimethylbenzene-acetaldehyde
    • 3,4-dimethyl phenyl acetaldehyde
    • ZEDGDXNOJMGMMM-UHFFFAOYSA-N
    • AKOS011897126
    • SY431268
    • NS00036720
    • EN300-363279
    • Z993017804
    • 68844-97-3

  • Applications

    Benzeneacetaldehyde, 3,4-dimethyl-, CAS 68844-97-3 is an aromatic aldehyde primarily used as an intermediate in the synthesis of fragrance compounds and can function as an odorant in fragrance formulas. In the perfumery/fragrance sector, it is typically employed as a building block for the synthesis of more complex aroma molecules; in the flavor sector it is viewed as a precursor for aroma-related derivatives used in flavor development; in cosmetics/personal care it may serve as a scent-bearing ingredient or a precursor for fragrance chemistry; in household products and cleaning it can act as a fragrance component or odorant; in industrial manufacturing and polymers/plastics it is used as an intermediate or feedstock for the production of specialty aromatic compounds used in plastics, rubbers, and related materials; use depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 499.55
    methanol 374.74
    isopropanol 292.44
    water 1.03
    ethyl acetate 1192.12
    n-propanol 456.95
    acetone 1627.64
    n-butanol 316.12
    acetonitrile 1352.69
    DMF 1330.45
    toluene 389.78
    isobutanol 260.34
    1,4-dioxane 1495.05
    methyl acetate 1392.8
    THF 1866.94
    2-butanone 1587.95
    n-pentanol 216.9
    sec-butanol 300.83
    n-hexane 69.48
    ethylene glycol 94.99
    NMP 1569.76
    cyclohexane 69.21
    DMSO 1945.89
    n-butyl acetate 569.29
    n-octanol 96.84
    chloroform 1990.1
    n-propyl acetate 565.48
    acetic acid 427.67
    dichloromethane 2664.45
    cyclohexanone 1372.09
    propylene glycol 124.12
    isopropyl acetate 468.86
    DMAc 874.78
    2-ethoxyethanol 461.65
    isopentanol 246.18
    n-heptane 30.48
    ethyl formate 607.84
    1,2-dichloroethane 2252.72
    n-hexanol 256.73
    2-methoxyethanol 678.9
    isobutyl acetate 245.68
    tetrachloromethane 350.57
    n-pentyl acetate 234.25
    transcutol 1979.5
    n-heptanol 98.11
    ethylbenzene 239.54
    MIBK 360.59
    2-propoxyethanol 551.86
    tert-butanol 366.64
    MTBE 550.61
    2-butoxyethanol 252.72
    propionic acid 570.04
    o-xylene 244.51
    formic acid 179.47
    diethyl ether 927.59
    m-xylene 238.05
    p-xylene 264.36
    chlorobenzene 707.75
    dimethyl carbonate 387.6
    n-octane 9.32
    formamide 587.29
    cyclopentanone 2161.72
    2-pentanone 916.73
    anisole 613.57
    cyclopentyl methyl ether 837.77
    gamma-butyrolactone 2391.32
    1-methoxy-2-propanol 510.58
    pyridine 1236.46
    3-pentanone 920.62
    furfural 1399.64
    n-dodecane 5.6
    diethylene glycol 338.19
    diisopropyl ether 174.22
    tert-amyl alcohol 332.1
    acetylacetone 932.49
    n-hexadecane 6.93
    acetophenone 481.15
    methyl propionate 1039.46
    isopentyl acetate 439.84
    trichloroethylene 3346.91
    n-nonanol 81.67
    cyclohexanol 291.27
    benzyl alcohol 298.15
    2-ethylhexanol 168.8
    isooctanol 83.44
    dipropyl ether 297.49
    1,2-dichlorobenzene 617.98
    ethyl lactate 180.27
    propylene carbonate 854.17
    n-methylformamide 1021.2
    2-pentanol 208.78
    n-pentane 42.47
    1-propoxy-2-propanol 369.58
    1-methoxy-2-propyl acetate 567.26
    2-(2-methoxypropoxy) propanol 283.84
    mesitylene 127.43
    ε-caprolactone 1097.11
    p-cymene 105.76
    epichlorohydrin 2832.06
    1,1,1-trichloroethane 1518.63
    2-aminoethanol 220.54
    morpholine-4-carbaldehyde 1246.84
    sulfolane 2318.8
    2,2,4-trimethylpentane 23.11
    2-methyltetrahydrofuran 1595.97
    n-hexyl acetate 353.11
    isooctane 17.74
    2-(2-butoxyethoxy)ethanol 408.78
    sec-butyl acetate 325.37
    tert-butyl acetate 475.62
    decalin 46.4
    glycerin 161.39
    diglyme 933.19
    acrylic acid 454.75
    isopropyl myristate 112.38
    n-butyric acid 543.21
    acetyl acetate 490.45
    di(2-ethylhexyl) phthalate 102.01
    ethyl propionate 551.75
    nitromethane 1834.59
    1,2-diethoxyethane 619.52
    benzonitrile 473.11
    trioctyl phosphate 72.78
    1-bromopropane 851.73
    gamma-valerolactone 2015.77
    n-decanol 58.38
    triethyl phosphate 170.8
    4-methyl-2-pentanol 107.26
    propionitrile 787.08
    vinylene carbonate 707.24
    1,1,2-trichlorotrifluoroethane 951.5
    DMS 455.2
    cumene 134.55
    2-octanol 65.86
    2-hexanone 593.89
    octyl acetate 143.22
    limonene 146.78
    1,2-dimethoxyethane 874.59
    ethyl orthosilicate 159.72
    tributyl phosphate 111.89
    diacetone alcohol 465.12
    N,N-dimethylaniline 313.61
    acrylonitrile 1013.9
    aniline 526.78
    1,3-propanediol 278.47
    bromobenzene 721.84
    dibromomethane 1568.07
    1,1,2,2-tetrachloroethane 2123.22
    2-methyl-cyclohexyl acetate 264.95
    tetrabutyl urea 131.73
    diisobutyl methanol 92.72
    2-phenylethanol 311.38
    styrene 313.15
    dioctyl adipate 183.12
    dimethyl sulfate 681.97
    ethyl butyrate 393.55
    methyl lactate 280.13
    butyl lactate 178.56
    diethyl carbonate 273.51
    propanediol butyl ether 216.17
    triethyl orthoformate 234.55
    p-tert-butyltoluene 100.64
    methyl 4-tert-butylbenzoate 260.86
    morpholine 1607.44
    tert-butylamine 223.56
    n-dodecanol 42.8
    dimethoxymethane 727.84
    ethylene carbonate 572.57
    cyrene 318.27
    2-ethoxyethyl acetate 452.92
    2-ethylhexyl acetate 361.52
    1,2,4-trichlorobenzene 736.75
    4-methylpyridine 1085.26
    dibutyl ether 198.98
    2,6-dimethyl-4-heptanol 92.72
    DEF 877.65
    dimethyl isosorbide 629.24
    tetrachloroethylene 1294.81
    eugenol 254.88
    triacetin 341.18
    span 80 208.04
    1,4-butanediol 104.33
    1,1-dichloroethane 1721.08
    2-methyl-1-pentanol 203.61
    methyl formate 760.73
    2-methyl-1-butanol 258.97
    n-decane 10.98
    butyronitrile 571.76
    3,7-dimethyl-1-octanol 118.66
    1-chlorooctane 88.23
    1-chlorotetradecane 26.75
    n-nonane 11.24
    undecane 7.65
    tert-butylcyclohexane 42.77
    cyclooctane 26.13
    cyclopentanol 405.72
    tetrahydropyran 1298.42
    tert-amyl methyl ether 395.27
    2,5,8-trioxanonane 529.48
    1-hexene 248.17
    2-isopropoxyethanol 317.91
    2,2,2-trifluoroethanol 232.7
    methyl butyrate 700.53

    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