5-Methyl-2-phenyl-2-hexenal

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    75935-84-1

    Molecular formula
    C13H16O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Green 71.44%
    Fruity 62.66%
    Sweet 61.25%
    Floral 54.16%
    Cocoa 40.17%
    Herbal 39.03%
    Aldehydic 38.64%
    Nutty 36.25%
    Chocolate 34.0%
    Powdery 33.69%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.6 (neutral)

    Molecular weight
    188.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    281°C

    Flash point est.
    124.43 ˚C

    Solubility expt.

    • Soluble in oils; Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 5-Methyl-2-phenyl-2-hexenal
    • 21834-92-4
    • 5-Methyl-2-phenylhex-2-enal
    • Cocal
    • (E)-5-methyl-2-phenylhex-2-enal
    • Fema No. 3199, E-
    • (2E)-5-methyl-2-phenylhex-2-enal
    • (E)-5-Methyl-2-phenyl-hex-2-enal
    • cocoa hexenal
    • 2-phenyl-5-methyl-2-hexenal
    • UNII-935DI670UJ
    • 2-Phenyl-5-methylhex-2-enal
    • 188829-73-4
    • 5-Methyl-2-phenyl-hex-2-enal, (2E)-
    • 935DI670UJ
    • FEMA No. 3199
    • alpha-(3-Methylbutylidene)benzeneacetaldehyde
    • 2-Hexenal, 5-methyl-2-phenyl-
    • 57UW55EC13
    • Benzeneacetaldehyde, .alpha.-(3-methylbutylidene)-
    • EINECS 244-602-3
    • Benzeneacetaldehyde, alpha-(3-methylbutylidene)-, (E)-
    • 5-Methyl-2-phenyl-2-hexenal (natural)
    • Benzeneacetaldehyde, alpha-(3-methylbutylidene)-, (alphaE)-
    • Benzeneacetaldehyde, alpha-(3-methylbutylidene)-
    • DTXCID7027419
    • DTXSID9047419
    • MFCD00036615
    • SCHEMBL891343
    • UNII-57UW55EC13
    • FEMA 3199
    • CHEBI:177629
    • WAA83492
    • (2E)-5-Methyl-2-phenyl-2-hexenal
    • 5-METHYL 2-PHENYL 2-HEXENAL
    • AKOS024348946
    • (2E)-5-methyl-2-phenyl-hex-2-enal
    • DS-11320
    • 5-METHYL 2-PHENYL 2-HEXENAL [FCC]
    • 5-METHYL-2-PHENYL-2-HEXENAL [FHFI]
    • 5-Methyl-2-phenyl-2-hexenal, >=96%, FG
    • alpha-(3-Methylbutylidene)-Benzeneacetaldehyde
    • a-(3-Methylbutylidene)benzeneacetaldehyde, 9CI
    • D70128
    • Benzeneacetaldehyde, alpha -(3-methylbutylidene)-
    • Q27271558
    • BENZENEACETALDEHYDE, .ALPHA.-(3-METHYLBUTYLIDENE)-, (E)-
    • BENZENEACETALDEHYDE, .ALPHA.-(3-METHYLBUTYLIDENE)-, (.ALPHA.E)-

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1277.08
    methanol 667.89
    isopropanol 1004.35
    water 0.21
    ethyl acetate 1658.59
    n-propanol 1091.83
    acetone 2154.11
    n-butanol 978.49
    acetonitrile 1344.52
    DMF 2921.17
    toluene 644.76
    isobutanol 807.86
    1,4-dioxane 1338.28
    methyl acetate 1320.98
    THF 1906.67
    2-butanone 1851.04
    n-pentanol 460.49
    sec-butanol 718.82
    n-hexane 83.63
    ethylene glycol 133.85
    NMP 1410.81
    cyclohexane 160.95
    DMSO 1387.73
    n-butyl acetate 940.26
    n-octanol 156.44
    chloroform 3055.2
    n-propyl acetate 661.14
    acetic acid 638.51
    dichloromethane 3066.93
    cyclohexanone 1965.86
    propylene glycol 267.0
    isopropyl acetate 792.58
    DMAc 1467.97
    2-ethoxyethanol 494.86
    isopentanol 730.27
    n-heptane 46.89
    ethyl formate 795.11
    1,2-dichloroethane 2478.62
    n-hexanol 649.11
    2-methoxyethanol 1198.9
    isobutyl acetate 382.88
    tetrachloromethane 235.51
    n-pentyl acetate 306.53
    transcutol 1822.92
    n-heptanol 180.95
    ethylbenzene 286.27
    MIBK 644.35
    2-propoxyethanol 890.26
    tert-butanol 798.91
    MTBE 807.37
    2-butoxyethanol 355.47
    propionic acid 678.39
    o-xylene 274.79
    formic acid 115.07
    diethyl ether 1229.41
    m-xylene 372.43
    p-xylene 316.52
    chlorobenzene 949.88
    dimethyl carbonate 435.78
    n-octane 19.96
    formamide 310.87
    cyclopentanone 2195.28
    2-pentanone 1560.47
    anisole 610.1
    cyclopentyl methyl ether 968.77
    gamma-butyrolactone 1891.19
    1-methoxy-2-propanol 984.07
    pyridine 1720.82
    3-pentanone 1066.92
    furfural 1280.32
    n-dodecane 15.96
    diethylene glycol 487.07
    diisopropyl ether 257.55
    tert-amyl alcohol 527.06
    acetylacetone 1160.35
    n-hexadecane 18.77
    acetophenone 520.12
    methyl propionate 1271.41
    isopentyl acetate 711.63
    trichloroethylene 4213.46
    n-nonanol 139.52
    cyclohexanol 675.76
    benzyl alcohol 431.28
    2-ethylhexanol 307.39
    isooctanol 153.16
    dipropyl ether 458.7
    1,2-dichlorobenzene 718.64
    ethyl lactate 250.79
    propylene carbonate 988.46
    n-methylformamide 971.31
    2-pentanol 605.73
    n-pentane 81.31
    1-propoxy-2-propanol 660.55
    1-methoxy-2-propyl acetate 715.05
    2-(2-methoxypropoxy) propanol 321.77
    mesitylene 201.52
    ε-caprolactone 1338.74
    p-cymene 141.67
    epichlorohydrin 2556.33
    1,1,1-trichloroethane 1650.08
    2-aminoethanol 352.11
    morpholine-4-carbaldehyde 1170.39
    sulfolane 1569.9
    2,2,4-trimethylpentane 35.7
    2-methyltetrahydrofuran 1462.03
    n-hexyl acetate 441.34
    isooctane 33.2
    2-(2-butoxyethoxy)ethanol 459.15
    sec-butyl acetate 413.61
    tert-butyl acetate 643.75
    decalin 68.28
    glycerin 264.8
    diglyme 958.56
    acrylic acid 511.53
    isopropyl myristate 168.02
    n-butyric acid 1143.79
    acetyl acetate 640.53
    di(2-ethylhexyl) phthalate 143.16
    ethyl propionate 630.31
    nitromethane 1409.01
    1,2-diethoxyethane 665.25
    benzonitrile 692.76
    trioctyl phosphate 103.29
    1-bromopropane 1284.25
    gamma-valerolactone 1976.81
    n-decanol 106.39
    triethyl phosphate 172.28
    4-methyl-2-pentanol 277.11
    propionitrile 1040.54
    vinylene carbonate 879.31
    1,1,2-trichlorotrifluoroethane 1021.62
    DMS 412.05
    cumene 162.86
    2-octanol 118.6
    2-hexanone 719.9
    octyl acetate 203.55
    limonene 217.19
    1,2-dimethoxyethane 980.81
    ethyl orthosilicate 162.61
    tributyl phosphate 139.06
    diacetone alcohol 665.04
    N,N-dimethylaniline 301.04
    acrylonitrile 1231.82
    aniline 713.54
    1,3-propanediol 536.24
    bromobenzene 1003.79
    dibromomethane 1964.79
    1,1,2,2-tetrachloroethane 2968.97
    2-methyl-cyclohexyl acetate 321.97
    tetrabutyl urea 180.52
    diisobutyl methanol 178.48
    2-phenylethanol 413.15
    styrene 419.34
    dioctyl adipate 246.8
    dimethyl sulfate 524.69
    ethyl butyrate 521.67
    methyl lactate 386.35
    butyl lactate 248.79
    diethyl carbonate 333.72
    propanediol butyl ether 303.14
    triethyl orthoformate 279.72
    p-tert-butyltoluene 135.88
    methyl 4-tert-butylbenzoate 305.31
    morpholine 1903.32
    tert-butylamine 496.88
    n-dodecanol 83.68
    dimethoxymethane 1304.39
    ethylene carbonate 743.11
    cyrene 299.59
    2-ethoxyethyl acetate 451.49
    2-ethylhexyl acetate 500.79
    1,2,4-trichlorobenzene 803.13
    4-methylpyridine 1662.16
    dibutyl ether 278.88
    2,6-dimethyl-4-heptanol 178.48
    DEF 1398.02
    dimethyl isosorbide 571.54
    tetrachloroethylene 1516.4
    eugenol 298.63
    triacetin 350.07
    span 80 261.66
    1,4-butanediol 171.12
    1,1-dichloroethane 2324.05
    2-methyl-1-pentanol 386.06
    methyl formate 690.92
    2-methyl-1-butanol 653.25
    n-decane 26.15
    butyronitrile 1127.76
    3,7-dimethyl-1-octanol 191.57
    1-chlorooctane 154.71
    1-chlorotetradecane 58.32
    n-nonane 25.74
    undecane 19.83
    tert-butylcyclohexane 56.11
    cyclooctane 44.17
    cyclopentanol 665.16
    tetrahydropyran 1775.45
    tert-amyl methyl ether 476.33
    2,5,8-trioxanonane 566.05
    1-hexene 412.43
    2-isopropoxyethanol 365.02
    2,2,2-trifluoroethanol 181.56
    methyl butyrate 884.38

    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

Botanical

Name CAS Botanical Proportion
Chicory root, roasted 1a 68650-43-1 Cichorium intybus L., fam. Asteraceae (Compositae) 0.06%
Chicory root, roasted 1b 68650-43-1 Cichorium intybus L., fam. Asteraceae (Compositae) 0.15%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.1%