Hexanal, 2,3,5,5-tetramethyl-

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  • Identifiers

    CAS number
    68391-29-7

    Molecular formula
    C10H20O

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

  • Odor profile

    Fragrance
    Floral 64.72%
    Citrus 56.29%
    Woody 52.17%
    Green 52.05%
    Aldehydic 51.01%
    Herbal 44.59%
    Fresh 40.76%
    Dry 35.96%
    Lily 34.54%
    Muguet 33.72%

     

    Flavor
    Green 69.98%
    Floral 49.87%
    Citrus 38.89%
    Fresh 33.77%
    Waxy 31.8%
    Fruity 30.77%
    Aldehydic 30.59%
    Herbal 29.4%
    Lily 29.0%
    Earthy 28.25%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.86 (neutral)

    Molecular weight
    156.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    182°C

    Flash point

    • 64.29 ˚C est.

  • Synonyms

    • 2,3,5,5-Tetramethylhexanal
    • Hexanal, 2,3,5,5-tetramethyl-
    • 68391-29-7
    • EINECS 269-940-9
    • DTXSID70867581
    • 2,3,5,5-Tetramethyl hexanal
    • SCHEMBL714371
    • DTXCID40815756
    • NS00013233
    • 269-940-9

  • Applications

    Hexanal, 2,3,5,5-tetramethyl- (CAS 68391-29-7) is primarily used as an odorant and fragrance ingredient in perfumery and flavor applications, contributing a green, fresh note to formulations. It is commonly considered for cosmetics and personal care products, as well as scented household products such as air fresheners and cleaners. In industrial manufacturing it acts as an intermediate in the synthesis of aroma compounds and other specialty chemicals. It may also be used in coatings or inks as a fragrance additive, and in polymer-related formulations as a precursor or processing aid under applicable regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 333.9
    methanol 266.88
    isopropanol 428.06
    water 0.71
    ethyl acetate 711.96
    n-propanol 406.52
    acetone 534.9
    n-butanol 475.18
    acetonitrile 428.93
    DMF 438.96
    toluene 409.29
    isobutanol 433.64
    1,4-dioxane 708.0
    methyl acetate 584.02
    THF 1492.78
    2-butanone 674.45
    n-pentanol 264.32
    sec-butanol 490.26
    n-hexane 324.32
    ethylene glycol 72.37
    NMP 905.51
    cyclohexane 355.52
    DMSO 337.04
    n-butyl acetate 1086.12
    n-octanol 452.32
    chloroform 1574.66
    n-propyl acetate 473.96
    acetic acid 425.27
    dichloromethane 1101.8
    cyclohexanone 1173.91
    propylene glycol 185.43
    isopropyl acetate 590.26
    DMAc 480.37
    2-ethoxyethanol 254.78
    isopentanol 523.51
    n-heptane 312.74
    ethyl formate 347.0
    1,2-dichloroethane 706.66
    n-hexanol 953.08
    2-methoxyethanol 420.56
    isobutyl acetate 429.27
    tetrachloromethane 448.39
    n-pentyl acetate 491.81
    transcutol 1332.77
    n-heptanol 402.65
    ethylbenzene 338.73
    MIBK 521.68
    2-propoxyethanol 856.96
    tert-butanol 782.5
    MTBE 849.83
    2-butoxyethanol 449.84
    propionic acid 497.93
    o-xylene 380.56
    formic acid 91.18
    diethyl ether 533.95
    m-xylene 444.83
    p-xylene 449.7
    chlorobenzene 588.84
    dimethyl carbonate 195.19
    n-octane 116.43
    formamide 87.7
    cyclopentanone 1251.72
    2-pentanone 619.59
    anisole 452.41
    cyclopentyl methyl ether 904.63
    gamma-butyrolactone 1238.66
    1-methoxy-2-propanol 501.8
    pyridine 567.37
    3-pentanone 507.58
    furfural 855.5
    n-dodecane 78.42
    diethylene glycol 400.42
    diisopropyl ether 370.35
    tert-amyl alcohol 720.28
    acetylacetone 635.31
    n-hexadecane 89.05
    acetophenone 441.26
    methyl propionate 505.53
    isopentyl acetate 1093.67
    trichloroethylene 1471.97
    n-nonanol 379.26
    cyclohexanol 686.69
    benzyl alcohol 271.38
    2-ethylhexanol 721.6
    isooctanol 357.84
    dipropyl ether 666.81
    1,2-dichlorobenzene 639.02
    ethyl lactate 261.32
    propylene carbonate 884.49
    n-methylformamide 230.43
    2-pentanol 469.84
    n-pentane 227.42
    1-propoxy-2-propanol 856.36
    1-methoxy-2-propyl acetate 944.49
    2-(2-methoxypropoxy) propanol 542.6
    mesitylene 363.96
    ε-caprolactone 1076.45
    p-cymene 398.73
    epichlorohydrin 1136.31
    1,1,1-trichloroethane 1332.26
    2-aminoethanol 168.96
    morpholine-4-carbaldehyde 710.61
    sulfolane 1494.26
    2,2,4-trimethylpentane 164.08
    2-methyltetrahydrofuran 1272.12
    n-hexyl acetate 880.76
    isooctane 171.93
    2-(2-butoxyethoxy)ethanol 662.87
    sec-butyl acetate 436.45
    tert-butyl acetate 811.63
    decalin 221.96
    glycerin 220.39
    diglyme 889.83
    acrylic acid 352.98
    isopropyl myristate 385.21
    n-butyric acid 756.83
    acetyl acetate 486.87
    di(2-ethylhexyl) phthalate 313.55
    ethyl propionate 471.67
    nitromethane 541.1
    1,2-diethoxyethane 577.71
    benzonitrile 472.97
    trioctyl phosphate 268.7
    1-bromopropane 675.02
    gamma-valerolactone 1237.07
    n-decanol 290.61
    triethyl phosphate 305.14
    4-methyl-2-pentanol 386.12
    propionitrile 488.39
    vinylene carbonate 629.67
    1,1,2-trichlorotrifluoroethane 759.86
    DMS 510.49
    cumene 305.92
    2-octanol 320.01
    2-hexanone 504.11
    octyl acetate 448.3
    limonene 635.62
    1,2-dimethoxyethane 502.64
    ethyl orthosilicate 300.81
    tributyl phosphate 341.23
    diacetone alcohol 713.93
    N,N-dimethylaniline 363.58
    acrylonitrile 431.44
    aniline 392.93
    1,3-propanediol 261.1
    bromobenzene 677.86
    dibromomethane 871.27
    1,1,2,2-tetrachloroethane 1291.13
    2-methyl-cyclohexyl acetate 692.8
    tetrabutyl urea 369.04
    diisobutyl methanol 457.73
    2-phenylethanol 523.24
    styrene 312.81
    dioctyl adipate 466.44
    dimethyl sulfate 326.81
    ethyl butyrate 682.94
    methyl lactate 297.2
    butyl lactate 451.96
    diethyl carbonate 413.86
    propanediol butyl ether 519.47
    triethyl orthoformate 473.68
    p-tert-butyltoluene 429.67
    methyl 4-tert-butylbenzoate 589.02
    morpholine 769.88
    tert-butylamine 679.69
    n-dodecanol 228.49
    dimethoxymethane 343.7
    ethylene carbonate 556.66
    cyrene 446.72
    2-ethoxyethyl acetate 493.69
    2-ethylhexyl acetate 872.43
    1,2,4-trichlorobenzene 744.07
    4-methylpyridine 656.01
    dibutyl ether 541.18
    2,6-dimethyl-4-heptanol 457.73
    DEF 525.28
    dimethyl isosorbide 1047.76
    tetrachloroethylene 782.56
    eugenol 468.68
    triacetin 613.68
    span 80 572.55
    1,4-butanediol 110.74
    1,1-dichloroethane 1015.21
    2-methyl-1-pentanol 308.83
    methyl formate 212.89
    2-methyl-1-butanol 469.83
    n-decane 136.9
    butyronitrile 606.88
    3,7-dimethyl-1-octanol 533.94
    1-chlorooctane 419.77
    1-chlorotetradecane 181.39
    n-nonane 149.37
    undecane 99.68
    tert-butylcyclohexane 249.89
    cyclooctane 168.61
    cyclopentanol 670.68
    tetrahydropyran 997.84
    tert-amyl methyl ether 687.73
    2,5,8-trioxanonane 631.84
    1-hexene 548.72
    2-isopropoxyethanol 271.6
    2,2,2-trifluoroethanol 187.91
    methyl butyrate 558.03

    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