2,3,7,11,15-Pentamethylhexadecanoic acid

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  • Identifiers

    CAS number
    122706-68-7

    Molecular formula
    C21H42O2

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

    Safety labels

  • Odor profile

    Fragrance
    Waxy 66.25%
    Floral 51.63%
    Woody 49.09%
    Fatty 41.59%
    Oily 40.75%
    Green 37.8%
    Balsamic 33.3%
    Fresh 29.62%
    Herbal 29.56%
    Muguet 26.0%

     

    Flavor
    Mild 28.16%
    Bland 28.13%
    Waxy 26.98%
    Delicate 23.78%
    Slightly waxy 21.93%
    Leathery 21.47%
    Faint 21.38%
    Yeasty 20.82%
    Bay oil 20.6%
    Oily 20.49%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.9

    pKa est.
    7.53 (neutral)

    Molecular weight
    326.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    381°C

    Flash point

    • 178.49 ˚C est.

  • Synonyms

    • 2,3,7,11,15-pentamethylhexadecanoic acid
    • 122706-68-7
    • RefChem:81459
    • CHEBI:174385
    • DTXSID801276359
    • 122706-68-7

  • Applications

    2,3,7,11,15-Pentamethylhexadecanoic acid (CAS 122706-68-7) is commonly used as a bulky long-chain fatty acid building block and can be employed to make esters for fragrance and cosmetics, providing high-molecular-weight actives or carrier components; in coatings and inks it can function as a waxy additive to improve slip, gloss, and water resistance; in polymers and plastics it serves as a lubricant or plasticizer/processing aid to enhance processability and flexibility; as an intermediate it may be converted to surfactant or detergent precursors for cleaning formulations; and it can be used as a specialty lubricant or rheology modifier in industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 500.74
    methanol 257.37
    isopropanol 520.11
    water 0.03
    ethyl acetate 549.24
    n-propanol 446.76
    acetone 398.91
    n-butanol 464.2
    acetonitrile 82.89
    DMF 310.48
    toluene 197.05
    isobutanol 401.06
    1,4-dioxane 900.49
    methyl acetate 272.01
    THF 2050.35
    2-butanone 515.75
    n-pentanol 387.47
    sec-butanol 495.62
    n-hexane 162.27
    ethylene glycol 5.85
    NMP 497.76
    cyclohexane 233.82
    DMSO 290.2
    n-butyl acetate 739.41
    n-octanol 263.22
    chloroform 555.98
    n-propyl acetate 627.15
    acetic acid 138.07
    dichloromethane 491.63
    cyclohexanone 933.15
    propylene glycol 38.13
    isopropyl acetate 623.44
    DMAc 471.63
    2-ethoxyethanol 479.58
    isopentanol 531.18
    n-heptane 100.81
    ethyl formate 168.02
    1,2-dichloroethane 402.35
    n-hexanol 448.99
    2-methoxyethanol 450.19
    isobutyl acetate 497.84
    tetrachloromethane 175.98
    n-pentyl acetate 702.99
    transcutol 1837.03
    n-heptanol 324.56
    ethylbenzene 178.58
    MIBK 537.27
    2-propoxyethanol 641.0
    tert-butanol 805.93
    MTBE 1216.03
    2-butoxyethanol 551.51
    propionic acid 157.39
    o-xylene 175.12
    formic acid 19.34
    diethyl ether 827.84
    m-xylene 190.4
    p-xylene 251.22
    chlorobenzene 239.38
    dimethyl carbonate 55.61
    n-octane 42.92
    formamide 36.92
    cyclopentanone 780.29
    2-pentanone 574.14
    anisole 320.48
    cyclopentyl methyl ether 915.53
    gamma-butyrolactone 621.86
    1-methoxy-2-propanol 566.85
    pyridine 384.67
    3-pentanone 336.75
    furfural 371.63
    n-dodecane 17.81
    diethylene glycol 168.39
    diisopropyl ether 373.89
    tert-amyl alcohol 717.29
    acetylacetone 464.24
    n-hexadecane 21.63
    acetophenone 302.85
    methyl propionate 270.08
    isopentyl acetate 808.54
    trichloroethylene 596.9
    n-nonanol 248.53
    cyclohexanol 536.33
    benzyl alcohol 197.67
    2-ethylhexanol 371.03
    isooctanol 345.39
    dipropyl ether 607.89
    1,2-dichlorobenzene 239.7
    ethyl lactate 148.58
    propylene carbonate 342.6
    n-methylformamide 105.93
    2-pentanol 423.92
    n-pentane 87.88
    1-propoxy-2-propanol 688.66
    1-methoxy-2-propyl acetate 656.41
    2-(2-methoxypropoxy) propanol 402.96
    mesitylene 159.33
    ε-caprolactone 895.6
    p-cymene 152.64
    epichlorohydrin 804.36
    1,1,1-trichloroethane 490.38
    2-aminoethanol 55.25
    morpholine-4-carbaldehyde 561.56
    sulfolane 692.81
    2,2,4-trimethylpentane 83.98
    2-methyltetrahydrofuran 1535.62
    n-hexyl acetate 695.46
    isooctane 68.72
    2-(2-butoxyethoxy)ethanol 651.01
    sec-butyl acetate 605.82
    tert-butyl acetate 840.76
    decalin 101.18
    glycerin 44.5
    diglyme 1149.68
    acrylic acid 64.86
    isopropyl myristate 240.0
    n-butyric acid 493.77
    acetyl acetate 222.45
    di(2-ethylhexyl) phthalate 163.84
    ethyl propionate 415.6
    nitromethane 202.09
    1,2-diethoxyethane 981.45
    benzonitrile 195.27
    trioctyl phosphate 132.25
    1-bromopropane 386.29
    gamma-valerolactone 1096.76
    n-decanol 162.78
    triethyl phosphate 183.84
    4-methyl-2-pentanol 347.37
    propionitrile 135.47
    vinylene carbonate 208.71
    1,1,2-trichlorotrifluoroethane 340.19
    DMS 219.3
    cumene 154.42
    2-octanol 270.67
    2-hexanone 618.14
    octyl acetate 281.68
    limonene 293.12
    1,2-dimethoxyethane 976.85
    ethyl orthosilicate 229.82
    tributyl phosphate 154.66
    diacetone alcohol 616.86
    N,N-dimethylaniline 245.19
    acrylonitrile 84.83
    aniline 195.17
    1,3-propanediol 177.82
    bromobenzene 253.42
    dibromomethane 384.25
    1,1,2,2-tetrachloroethane 598.14
    2-methyl-cyclohexyl acetate 490.16
    tetrabutyl urea 207.07
    diisobutyl methanol 271.35
    2-phenylethanol 266.74
    styrene 170.24
    dioctyl adipate 302.98
    dimethyl sulfate 100.78
    ethyl butyrate 541.21
    methyl lactate 92.97
    butyl lactate 397.51
    diethyl carbonate 218.47
    propanediol butyl ether 384.31
    triethyl orthoformate 419.11
    p-tert-butyltoluene 160.12
    methyl 4-tert-butylbenzoate 382.21
    morpholine 1340.55
    tert-butylamine 569.71
    n-dodecanol 111.1
    dimethoxymethane 355.88
    ethylene carbonate 233.49
    cyrene 304.78
    2-ethoxyethyl acetate 680.62
    2-ethylhexyl acetate 666.21
    1,2,4-trichlorobenzene 274.23
    4-methylpyridine 436.19
    dibutyl ether 568.29
    2,6-dimethyl-4-heptanol 271.35
    DEF 534.56
    dimethyl isosorbide 728.37
    tetrachloroethylene 386.17
    eugenol 300.24
    triacetin 440.92
    span 80 398.21
    1,4-butanediol 65.61
    1,1-dichloroethane 437.85
    2-methyl-1-pentanol 435.55
    methyl formate 59.84
    2-methyl-1-butanol 428.51
    n-decane 47.39
    butyronitrile 275.27
    3,7-dimethyl-1-octanol 327.42
    1-chlorooctane 216.81
    1-chlorotetradecane 59.28
    n-nonane 49.83
    undecane 26.66
    tert-butylcyclohexane 109.08
    cyclooctane 68.66
    cyclopentanol 455.12
    tetrahydropyran 1655.99
    tert-amyl methyl ether 725.0
    2,5,8-trioxanonane 640.7
    1-hexene 392.59
    2-isopropoxyethanol 485.89
    2,2,2-trifluoroethanol 40.48
    methyl butyrate 578.25

    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