(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate

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  • Identifiers

    CAS number
    53950-58-6

    Molecular formula
    C36H70O2

    SMILES
    CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Waxy 73.32%
    Oily 51.35%
    Fatty 44.7%
    Floral 40.82%
    Balsamic 36.0%
    Green 32.42%
    Woody 29.85%
    Sweet 29.7%
    Odorless 26.2%
    Fruity 24.57%

     

    Flavor
    Waxy 40.33%
    Mild 34.48%
    Bland 31.95%
    Oily 30.82%
    Faint 29.36%
    Balsam 25.18%
    Delicate 24.36%
    Fatty 23.84%
    Slightly waxy 23.34%
    Fat 21.64%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    16.1

    pKa est.
    8.97 (weak base)

    Molecular weight
    534.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    524°C

    Flash point

    • 226.03 ˚C est.

  • Synonyms

    • 53950-58-6
    • (R-(R*,R*-(E)))-3,7,11,15-Tetramethylhexadec-2-enyl palmitate
    • DTXSID001171575
    • [R-[R*,R*-(E)]]-3,7,11,15-tetramethylhexadec-2-enyl palmitate
    • (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
    • RefChem:1049816
    • DTXCID401602978
    • ((E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl) hexadecanoate
    • 258-884-0
    • (2E,7R,11R)-3,7,11,15-TETRAMETHYLHEXADEC-2-EN-1-YL HEXADECANOATE
    • EINECS 258-884-0
    • codioester
    • Phytylpalmitat
    • phytyl palmitate
    • phytyl hexadecanoate
    • palmitate phytyl ester
    • hexadecanoate phytyl ester
    • CHEBI:177022
    • JDFCEOMVLWWUMP-LDIAVGPLSA-N
    • (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoic acid ester
    • 53950-58-6

  • Applications

    Chemical name: (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate; CAS number: 53950-58-6 is a wax-ester lipid with lipophilic character, used in a range of formulation applications. Real-world applications include: as a fragrance ingredient and potential fixative in perfumery; as a waxy emollient or texture enhancer in cosmetics and personal care; as a fragrance component or texture modifier in household products; as a wax additive in coatings and inks to adjust gloss and slip; and as a processing aid or lubricant in polymers/plastics manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.67
    methanol 9.85
    isopropanol 10.65
    water 0.02
    ethyl acetate 130.76
    n-propanol 20.52
    acetone 49.27
    n-butanol 28.66
    acetonitrile 12.43
    DMF 46.97
    toluene 78.34
    isobutanol 21.46
    1,4-dioxane 129.56
    methyl acetate 56.05
    THF 329.16
    2-butanone 101.39
    n-pentanol 31.99
    sec-butanol 29.0
    n-hexane 25.66
    ethylene glycol 0.44
    NMP 253.37
    cyclohexane 77.98
    DMSO 52.58
    n-butyl acetate 163.53
    n-octanol 50.82
    chloroform 374.07
    n-propyl acetate 157.05
    acetic acid 25.71
    dichloromethane 368.75
    cyclohexanone 350.05
    propylene glycol 2.15
    isopropyl acetate 140.23
    DMAc 179.01
    2-ethoxyethanol 52.21
    isopentanol 43.25
    n-heptane 26.7
    ethyl formate 38.77
    1,2-dichloroethane 205.87
    n-hexanol 31.9
    2-methoxyethanol 35.64
    isobutyl acetate 123.16
    tetrachloromethane 88.87
    n-pentyl acetate 300.35
    transcutol 475.45
    n-heptanol 48.62
    ethylbenzene 71.87
    MIBK 126.36
    2-propoxyethanol 66.75
    tert-butanol 25.98
    MTBE 108.96
    2-butoxyethanol 119.32
    propionic acid 25.58
    o-xylene 72.62
    formic acid 3.99
    diethyl ether 83.24
    m-xylene 63.66
    p-xylene 89.42
    chlorobenzene 117.77
    dimethyl carbonate 22.39
    n-octane 12.8
    formamide 7.51
    cyclopentanone 260.52
    2-pentanone 120.03
    anisole 116.36
    cyclopentyl methyl ether 237.09
    gamma-butyrolactone 212.91
    1-methoxy-2-propanol 46.7
    pyridine 135.88
    3-pentanone 113.97
    furfural 141.22
    n-dodecane 5.74
    diethylene glycol 14.5
    diisopropyl ether 55.03
    tert-amyl alcohol 59.14
    acetylacetone 145.83
    n-hexadecane 7.1
    acetophenone 143.14
    methyl propionate 81.12
    isopentyl acetate 189.82
    trichloroethylene 371.21
    n-nonanol 60.4
    cyclohexanol 79.42
    benzyl alcohol 49.35
    2-ethylhexanol 55.19
    isooctanol 64.19
    dipropyl ether 136.2
    1,2-dichlorobenzene 152.1
    ethyl lactate 41.31
    propylene carbonate 141.13
    n-methylformamide 15.99
    2-pentanol 29.85
    n-pentane 13.91
    1-propoxy-2-propanol 93.15
    1-methoxy-2-propyl acetate 166.25
    2-(2-methoxypropoxy) propanol 126.38
    mesitylene 51.24
    ε-caprolactone 368.47
    p-cymene 58.21
    epichlorohydrin 274.63
    1,1,1-trichloroethane 271.77
    2-aminoethanol 3.19
    morpholine-4-carbaldehyde 157.93
    sulfolane 318.66
    2,2,4-trimethylpentane 22.63
    2-methyltetrahydrofuran 311.66
    n-hexyl acetate 256.16
    isooctane 10.93
    2-(2-butoxyethoxy)ethanol 160.56
    sec-butyl acetate 164.96
    tert-butyl acetate 227.56
    decalin 42.16
    glycerin 4.28
    diglyme 403.82
    acrylic acid 15.25
    isopropyl myristate 81.52
    n-butyric acid 92.8
    acetyl acetate 82.4
    di(2-ethylhexyl) phthalate 61.84
    ethyl propionate 149.17
    nitromethane 54.45
    1,2-diethoxyethane 233.29
    benzonitrile 57.85
    trioctyl phosphate 42.97
    1-bromopropane 148.19
    gamma-valerolactone 364.54
    n-decanol 34.7
    triethyl phosphate 102.14
    4-methyl-2-pentanol 31.37
    propionitrile 24.03
    vinylene carbonate 97.56
    1,1,2-trichlorotrifluoroethane 140.83
    DMS 80.57
    cumene 54.86
    2-octanol 49.26
    2-hexanone 149.49
    octyl acetate 94.39
    limonene 111.57
    1,2-dimethoxyethane 157.81
    ethyl orthosilicate 118.71
    tributyl phosphate 55.74
    diacetone alcohol 133.9
    N,N-dimethylaniline 96.84
    acrylonitrile 18.51
    aniline 51.45
    1,3-propanediol 10.5
    bromobenzene 158.39
    dibromomethane 235.35
    1,1,2,2-tetrachloroethane 366.76
    2-methyl-cyclohexyl acetate 199.31
    tetrabutyl urea 90.61
    diisobutyl methanol 49.01
    2-phenylethanol 52.42
    styrene 69.84
    dioctyl adipate 137.76
    dimethyl sulfate 54.52
    ethyl butyrate 198.25
    methyl lactate 24.95
    butyl lactate 139.49
    diethyl carbonate 96.1
    propanediol butyl ether 65.67
    triethyl orthoformate 182.96
    p-tert-butyltoluene 53.7
    methyl 4-tert-butylbenzoate 194.02
    morpholine 157.9
    tert-butylamine 24.02
    n-dodecanol 22.1
    dimethoxymethane 59.57
    ethylene carbonate 93.98
    cyrene 119.11
    2-ethoxyethyl acetate 284.89
    2-ethylhexyl acetate 182.35
    1,2,4-trichlorobenzene 186.74
    4-methylpyridine 151.3
    dibutyl ether 164.02
    2,6-dimethyl-4-heptanol 49.01
    DEF 147.0
    dimethyl isosorbide 304.7
    tetrachloroethylene 214.49
    eugenol 122.82
    triacetin 234.94
    span 80 124.65
    1,4-butanediol 5.07
    1,1-dichloroethane 166.53
    2-methyl-1-pentanol 55.85
    methyl formate 13.33
    2-methyl-1-butanol 43.39
    n-decane 16.3
    butyronitrile 40.08
    3,7-dimethyl-1-octanol 65.79
    1-chlorooctane 77.38
    1-chlorotetradecane 19.81
    n-nonane 15.38
    undecane 8.8
    tert-butylcyclohexane 31.35
    cyclooctane 27.09
    cyclopentanol 52.79
    tetrahydropyran 259.07
    tert-amyl methyl ether 137.66
    2,5,8-trioxanonane 203.15
    1-hexene 53.54
    2-isopropoxyethanol 58.89
    2,2,2-trifluoroethanol 11.68
    methyl butyrate 181.42

    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