4-Methyl-2-phenyl-2-hexenal

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  • Identifiers

    CAS number
    26643-92-5

    Molecular formula
    C13H16O

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

    Safety labels

  • Odor profile

    Fragrance
    Floral 71.5%
    Green 68.34%
    Sweet 48.39%
    Aldehydic 42.76%
    Fresh 38.62%
    Powdery 36.82%
    Fruity 36.23%
    Lily 35.08%
    Rose 33.51%
    Balsamic 33.42%

     

    Flavor
    Green 42.78%
    Bitter 38.99%
    Sweet 33.15%
    Herbal 32.06%
    Fruity 29.38%
    Cocoa 28.81%
    Spicy 23.33%
    Floral 23.23%
    Balsam 23.16%
    Butyric 22.52%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.69 (neutral)

    Molecular weight
    188.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    273°C

    Flash point

    • 127.22 ˚C est.

  • Synonyms

    • 4-Methyl-2-phenyl-2-hexenal
    • UNII-BA0G19BTR6
    • BA0G19BTR6
    • FEMA No. 4194
    • 2-Hexenal, 4-methyl-2-phenyl-
    • 2-PHENYL-4-METHYL-2-HEXENAL
    • (+-)-2-Phenyl-4-methyl-2-hexenal [FHFI]
    • Benzeneacetaldehyde, alpha-(2-methylbutylidene)-
    • 26643-92-5
    • RefChem:99747
    • BENZENEACETALDEHYDE, .ALPHA.-(2-METHYLBUTYLIDENE)-
    • (+-)-2-Phenyl-4-methyl-2-hexenal
    • IOIWDGZFMUCYJR-LCYFTJDESA-N
    • SCHEMBL891321
    • Q27274558
    • 26643-92-5

  • Applications

    4-Methyl-2-phenyl-2-hexenal (CAS 26643-92-5) is primarily used as an aroma chemical in perfumery, where its aldehydic character and green-woody notes contribute to top or middle notes in fragrance formulations. It is commonly evaluated for use in flavor applications at low concentrations to impart character to beverages or confectionery formulations. In cosmetics and personal care, it serves as a fragrance ingredient in products such as creams, lotions, and soaps. It can also be incorporated into household products (laundry detergents, cleaners) to provide a distinctive scent. Additionally, it may be used as an intermediate in fragrance synthesis and, to a limited extent, in coatings or inks as a scent additive, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1184.67
    methanol 748.66
    isopropanol 826.86
    water 0.22
    ethyl acetate 1475.75
    n-propanol 1085.31
    acetone 1692.75
    n-butanol 946.87
    acetonitrile 1226.56
    DMF 3262.89
    toluene 796.4
    isobutanol 703.41
    1,4-dioxane 1425.42
    methyl acetate 1301.21
    THF 1364.11
    2-butanone 1654.0
    n-pentanol 428.04
    sec-butanol 646.38
    n-hexane 56.56
    ethylene glycol 134.98
    NMP 1223.34
    cyclohexane 131.48
    DMSO 1241.08
    n-butyl acetate 861.57
    n-octanol 146.42
    chloroform 3112.07
    n-propyl acetate 618.44
    acetic acid 482.62
    dichloromethane 3306.08
    cyclohexanone 1790.16
    propylene glycol 229.54
    isopropyl acetate 685.0
    DMAc 1561.22
    2-ethoxyethanol 481.38
    isopentanol 664.34
    n-heptane 35.81
    ethyl formate 764.85
    1,2-dichloroethane 2780.29
    n-hexanol 642.39
    2-methoxyethanol 1138.79
    isobutyl acetate 347.32
    tetrachloromethane 246.63
    n-pentyl acetate 289.45
    transcutol 1559.42
    n-heptanol 174.0
    ethylbenzene 323.23
    MIBK 537.52
    2-propoxyethanol 837.39
    tert-butanol 680.23
    MTBE 731.81
    2-butoxyethanol 339.95
    propionic acid 613.49
    o-xylene 307.08
    formic acid 103.75
    diethyl ether 1127.74
    m-xylene 400.78
    p-xylene 315.38
    chlorobenzene 1058.54
    dimethyl carbonate 404.64
    n-octane 17.82
    formamide 287.97
    cyclopentanone 1725.01
    2-pentanone 1333.02
    anisole 627.85
    cyclopentyl methyl ether 741.4
    gamma-butyrolactone 1516.77
    1-methoxy-2-propanol 877.14
    pyridine 2013.72
    3-pentanone 938.89
    furfural 1219.76
    n-dodecane 14.72
    diethylene glycol 436.36
    diisopropyl ether 209.35
    tert-amyl alcohol 477.13
    acetylacetone 936.55
    n-hexadecane 17.52
    acetophenone 530.11
    methyl propionate 1166.46
    isopentyl acetate 650.51
    trichloroethylene 4283.79
    n-nonanol 133.18
    cyclohexanol 623.39
    benzyl alcohol 467.5
    2-ethylhexanol 293.24
    isooctanol 145.39
    dipropyl ether 366.1
    1,2-dichlorobenzene 745.24
    ethyl lactate 220.83
    propylene carbonate 832.52
    n-methylformamide 1057.02
    2-pentanol 521.96
    n-pentane 61.8
    1-propoxy-2-propanol 561.44
    1-methoxy-2-propyl acetate 624.43
    2-(2-methoxypropoxy) propanol 275.19
    mesitylene 196.09
    ε-caprolactone 1229.43
    p-cymene 133.56
    epichlorohydrin 2393.06
    1,1,1-trichloroethane 1592.16
    2-aminoethanol 343.23
    morpholine-4-carbaldehyde 1081.38
    sulfolane 1228.87
    2,2,4-trimethylpentane 28.32
    2-methyltetrahydrofuran 1098.64
    n-hexyl acetate 385.4
    isooctane 26.33
    2-(2-butoxyethoxy)ethanol 391.19
    sec-butyl acetate 393.18
    tert-butyl acetate 532.05
    decalin 59.0
    glycerin 235.58
    diglyme 884.54
    acrylic acid 470.61
    isopropyl myristate 145.6
    n-butyric acid 985.9
    acetyl acetate 544.83
    di(2-ethylhexyl) phthalate 126.56
    ethyl propionate 605.11
    nitromethane 1160.97
    1,2-diethoxyethane 627.27
    benzonitrile 740.05
    trioctyl phosphate 90.83
    1-bromopropane 1388.91
    gamma-valerolactone 1748.59
    n-decanol 103.12
    triethyl phosphate 155.96
    4-methyl-2-pentanol 241.04
    propionitrile 1084.41
    vinylene carbonate 813.19
    1,1,2-trichlorotrifluoroethane 919.05
    DMS 385.08
    cumene 166.8
    2-octanol 115.32
    2-hexanone 642.49
    octyl acetate 181.45
    limonene 195.09
    1,2-dimethoxyethane 1007.57
    ethyl orthosilicate 145.58
    tributyl phosphate 119.48
    diacetone alcohol 547.94
    N,N-dimethylaniline 293.61
    acrylonitrile 1369.9
    aniline 795.3
    1,3-propanediol 525.86
    bromobenzene 1116.88
    dibromomethane 2094.01
    1,1,2,2-tetrachloroethane 2962.75
    2-methyl-cyclohexyl acetate 274.2
    tetrabutyl urea 160.33
    diisobutyl methanol 158.67
    2-phenylethanol 434.88
    styrene 478.26
    dioctyl adipate 209.25
    dimethyl sulfate 456.08
    ethyl butyrate 487.94
    methyl lactate 330.78
    butyl lactate 219.29
    diethyl carbonate 309.0
    propanediol butyl ether 260.34
    triethyl orthoformate 249.58
    p-tert-butyltoluene 124.09
    methyl 4-tert-butylbenzoate 277.88
    morpholine 1938.94
    tert-butylamine 417.41
    n-dodecanol 80.06
    dimethoxymethane 1263.75
    ethylene carbonate 706.46
    cyrene 256.89
    2-ethoxyethyl acetate 428.16
    2-ethylhexyl acetate 466.49
    1,2,4-trichlorobenzene 821.3
    4-methylpyridine 1789.81
    dibutyl ether 240.0
    2,6-dimethyl-4-heptanol 158.67
    DEF 1433.08
    dimethyl isosorbide 478.21
    tetrachloroethylene 1527.14
    eugenol 279.17
    triacetin 295.58
    span 80 223.51
    1,4-butanediol 167.67
    1,1-dichloroethane 2371.87
    2-methyl-1-pentanol 364.45
    methyl formate 687.63
    2-methyl-1-butanol 633.09
    n-decane 24.28
    butyronitrile 1083.07
    3,7-dimethyl-1-octanol 173.4
    1-chlorooctane 144.46
    1-chlorotetradecane 54.41
    n-nonane 23.21
    undecane 18.35
    tert-butylcyclohexane 48.14
    cyclooctane 35.78
    cyclopentanol 525.98
    tetrahydropyran 1676.74
    tert-amyl methyl ether 421.47
    2,5,8-trioxanonane 501.81
    1-hexene 347.55
    2-isopropoxyethanol 340.16
    2,2,2-trifluoroethanol 150.3
    methyl butyrate 849.71

    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