3,5,5-Trimethylhexanal

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  • Identifiers

    CAS number
    5435-64-3

    Molecular formula
    C9H18O

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Green 80.81%
    Herbal 61.04%
    Citrus 58.97%
    Aldehydic 58.12%
    Floral 50.63%
    Fresh 47.23%
    Woody 46.66%
    Fatty 45.93%
    Spicy 42.63%
    Leafy 35.61%

    Scent© AI

  • Properties

    XLogP3-AA
    2.7

    Molecular weight
    142.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • less than -60 °C
    • < -60 °C

    Boiling point

    • 173 °C
    • 67.00 to 68.00 °C. @ 2.50 mm Hg

    Flash point est.
    62.6 ˚C

    Flash point expt.

    • 116 °F; 47 °C; closed cup

    Solubility expt.

    • Water solubility = 0.01% at 20 °C
    • very slightly

  • Synonyms

    • 3,5,5-Trimethylhexanal
    • 5435-64-3
    • HEXANAL, 3,5,5-TRIMETHYL-
    • tert-Butylisopentanal
    • Isononylaldehyde
    • 3,5,5-Trimethylcapronaldehyde
    • green hexanal
    • FEMA No. 3524
    • 3,5,5-Trimethyl hexanal
    • Hexanal, 3,5,5-trimethl-
    • Isonylaldehyde
    • EINECS 226-603-0
    • U62H30BXPJ
    • NSC 21482
    • BRN 1740882
    • DTXSID6047107
    • AI3-22274
    • HSDB 7626
    • MFCD00010441
    • NSC-21482
    • 3,5,5-Trimethyl n-hexanal
    • DTXCID4027107
    • EC 226-603-0
    • 4-01-00-03362 (Beilstein Handbook Reference)
    • 3,5,5-TRIMETHYLHEXANAL [FHFI]
    • 3,5,5-TRIMETHYLHEXANAL [HSDB]
    • 3,5,5-TRIMETHYL HEXANAL [FCC]
    • (+/-)-3,5,5-TRIMETHYLHEXANAL
    • 3,5,5-TRIMETHYLHEXANAL, (+/-)-
    • UNII-U62H30BXPJ
    • NSC21482
    • 3,5-Trimethylhexanal
    • 3.5,5-trimethylhexanal
    • Hexanal,5,5-trimethyl-
    • 3,5,5,-trimethylhexanal
    • 3,5,5-Trimethl-Hexanal
    • 3,5,5-trimethyl-hexanal
    • 3,5,5-Trimethylhexanaldehyde
    • SCHEMBL272791
    • CHEMBL3185108
    • FEMA 3524
    • 3,5,5-Trimethylhexanal, 95%
    • CHEBI:179602
    • Tox21_302701
    • AKOS009157038
    • 3,5,5-Trimethylhexanal, >=97%, FG
    • NCGC00256906-01
    • LS-13704
    • SY051840
    • CAS-5435-64-3
    • NS00009605
    • T0940
    • E77184
    • EN300-6230265
    • A830120
    • Q27290734
    • InChI=1/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H
    • 226-603-0

  • Applications

    3,5,5-Trimethylhexanal (CAS 5435-64-3) is a branched aliphatic aldehyde with a mild green-citrus odour that is widely employed as an intermediate in the synthesis of isophytol, the key precursor to industrial vitamin E; it also serves as a versatile building block for terpenoids, pharmaceutical and agrochemical intermediates, while providing fresh grassy and honeysuckle notes in fine fragrances, deodorants, scented candles and premium detergents; in materials science the compound functions as a branching agent in alkyd resins, specialty polymers and synthetic lubricants to enhance flexibility and viscosity index, and it is further exploited as a surface-active modifier in construction additives.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 608.23
    methanol 649.2
    isopropanol 509.82
    water 1.53
    ethyl acetate 741.12
    n-propanol 607.82
    acetone 638.79
    n-butanol 652.75
    acetonitrile 426.89
    DMF 502.98
    toluene 345.59
    isobutanol 515.67
    1,4-dioxane 864.73
    methyl acetate 584.51
    THF 1862.59
    2-butanone 654.24
    n-pentanol 328.44
    sec-butanol 535.61
    n-hexane 331.23
    ethylene glycol 130.0
    NMP 1063.47
    cyclohexane 407.22
    DMSO 414.89
    n-butyl acetate 1081.96
    n-octanol 475.06
    chloroform 1370.82
    n-propyl acetate 431.03
    acetic acid 737.53
    dichloromethane 1056.34
    cyclohexanone 1290.14
    propylene glycol 254.75
    isopropyl acetate 564.74
    DMAc 485.16
    2-ethoxyethanol 311.83
    isopentanol 582.08
    n-heptane 357.77
    ethyl formate 431.78
    1,2-dichloroethane 694.93
    n-hexanol 1207.88
    2-methoxyethanol 650.08
    isobutyl acetate 363.67
    tetrachloromethane 375.74
    n-pentyl acetate 492.7
    transcutol 1548.9
    n-heptanol 432.12
    ethylbenzene 243.36
    MIBK 505.85
    2-propoxyethanol 1113.35
    tert-butanol 788.72
    MTBE 774.12
    2-butoxyethanol 500.98
    propionic acid 638.69
    o-xylene 301.09
    formic acid 202.02
    diethyl ether 671.56
    m-xylene 366.51
    p-xylene 310.78
    chlorobenzene 510.05
    dimethyl carbonate 205.19
    n-octane 108.22
    formamide 153.31
    cyclopentanone 1263.63
    2-pentanone 665.47
    anisole 366.83
    cyclopentyl methyl ether 1088.54
    gamma-butyrolactone 1410.11
    1-methoxy-2-propanol 617.39
    pyridine 574.55
    3-pentanone 515.13
    furfural 901.52
    n-dodecane 71.31
    diethylene glycol 539.13
    diisopropyl ether 351.62
    tert-amyl alcohol 692.96
    acetylacetone 634.74
    n-hexadecane 80.49
    acetophenone 358.18
    methyl propionate 520.69
    isopentyl acetate 1031.59
    trichloroethylene 1308.86
    n-nonanol 388.8
    cyclohexanol 838.63
    benzyl alcohol 256.35
    2-ethylhexanol 787.67
    isooctanol 346.07
    dipropyl ether 721.94
    1,2-dichlorobenzene 504.84
    ethyl lactate 250.76
    propylene carbonate 943.83
    n-methylformamide 332.19
    2-pentanol 516.55
    n-pentane 271.47
    1-propoxy-2-propanol 987.1
    1-methoxy-2-propyl acetate 977.21
    2-(2-methoxypropoxy) propanol 540.6
    mesitylene 284.91
    ε-caprolactone 1201.21
    p-cymene 327.65
    epichlorohydrin 1234.75
    1,1,1-trichloroethane 1012.11
    2-aminoethanol 278.07
    morpholine-4-carbaldehyde 868.0
    sulfolane 1494.16
    2,2,4-trimethylpentane 144.07
    2-methyltetrahydrofuran 1489.5
    n-hexyl acetate 886.26
    isooctane 140.99
    2-(2-butoxyethoxy)ethanol 701.81
    sec-butyl acetate 373.03
    tert-butyl acetate 766.66
    decalin 182.24
    glycerin 301.05
    diglyme 926.46
    acrylic acid 476.24
    isopropyl myristate 353.72
    n-butyric acid 975.0
    acetyl acetate 483.07
    di(2-ethylhexyl) phthalate 292.82
    ethyl propionate 425.04
    nitromethane 682.14
    1,2-diethoxyethane 614.78
    benzonitrile 401.6
    trioctyl phosphate 250.45
    1-bromopropane 654.88
    gamma-valerolactone 1415.44
    n-decanol 282.23
    triethyl phosphate 276.73
    4-methyl-2-pentanol 375.5
    propionitrile 455.11
    vinylene carbonate 683.28
    1,1,2-trichlorotrifluoroethane 810.65
    DMS 512.46
    cumene 211.29
    2-octanol 304.56
    2-hexanone 453.36
    octyl acetate 430.82
    limonene 589.02
    1,2-dimethoxyethane 562.89
    ethyl orthosilicate 287.65
    tributyl phosphate 344.65
    diacetone alcohol 709.38
    N,N-dimethylaniline 272.68
    acrylonitrile 420.62
    aniline 347.55
    1,3-propanediol 400.59
    bromobenzene 534.49
    dibromomethane 832.26
    1,1,2,2-tetrachloroethane 1051.73
    2-methyl-cyclohexyl acetate 621.33
    tetrabutyl urea 365.0
    diisobutyl methanol 436.24
    2-phenylethanol 509.33
    styrene 236.94
    dioctyl adipate 439.17
    dimethyl sulfate 315.05
    ethyl butyrate 657.62
    methyl lactate 307.39
    butyl lactate 451.15
    diethyl carbonate 386.98
    propanediol butyl ether 555.83
    triethyl orthoformate 472.16
    p-tert-butyltoluene 344.81
    methyl 4-tert-butylbenzoate 494.58
    morpholine 1016.63
    tert-butylamine 637.14
    n-dodecanol 214.11
    dimethoxymethane 455.51
    ethylene carbonate 620.8
    cyrene 410.65
    2-ethoxyethyl acetate 512.13
    2-ethylhexyl acetate 824.69
    1,2,4-trichlorobenzene 585.33
    4-methylpyridine 622.2
    dibutyl ether 541.86
    2,6-dimethyl-4-heptanol 436.24
    DEF 580.79
    dimethyl isosorbide 1004.92
    tetrachloroethylene 713.83
    eugenol 410.78
    triacetin 589.75
    span 80 573.27
    1,4-butanediol 137.72
    1,1-dichloroethane 854.98
    2-methyl-1-pentanol 324.09
    methyl formate 300.64
    2-methyl-1-butanol 558.49
    n-decane 128.9
    butyronitrile 594.38
    3,7-dimethyl-1-octanol 501.44
    1-chlorooctane 390.08
    1-chlorotetradecane 153.68
    n-nonane 139.36
    undecane 92.28
    tert-butylcyclohexane 196.35
    cyclooctane 177.96
    cyclopentanol 771.16
    tetrahydropyran 1253.4
    tert-amyl methyl ether 636.47
    2,5,8-trioxanonane 640.48
    1-hexene 537.1
    2-isopropoxyethanol 279.9
    2,2,2-trifluoroethanol 261.53
    methyl butyrate 527.57

    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