5-Methyl hydrogen 3-C-carboxy-2,4-dideoxy-2-tetradecylpentarate

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  • Identifiers

    CAS number
    29227-64-3

    Molecular formula
    C21H38O7

    SMILES
    CCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)OC)(C(=O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Fatty 47.28%
    Waxy 44.67%
    Odorless 42.04%
    Oily 32.1%
    Milky 30.88%
    Lactonic 28.96%
    Creamy 25.1%
    Buttery 23.86%
    Peach 23.67%
    Dairy 23.27%

     

    Flavor
    Odorless 42.9%
    Bland 38.44%
    Mild 37.45%
    Waxy 32.65%
    Fatty 30.11%
    Oily 25.26%
    Faint 22.96%
    Bay oil 21.95%
    Slightly waxy 21.89%
    Cultured dairy 21.18%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    4.48 (weak acid)

    Molecular weight
    402.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    488°C

    Flash point

    • 219.8 ˚C est.

  • Synonyms

    • Caperatic acid
    • 29227-64-3
    • 2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tetradecylbutanedioic acid
    • DTXSID501173376
    • 2-Hydroxy-1,2,3-heptadecanetricarboxylic acid monomethyl ester
    • 5-Methyl hydrogen 3-C-carboxy-2,4-dideoxy-2-tetradecylpentarate
    • RefChem:913518
    • DTXCID601604768
    • 2-Hydroxy-1,2,3-heptadecanetricarboxylic acid 1-methyl ester
    • SPECTRUM240927
    • CHEMBL1553256
    • SCHEMBL30343595
    • CHEBI:144132
    • SDCCGMLS-0066511.P001
    • NCGC00095553-01
    • SR-05000002645
    • SR-05000002645-1
    • 29227-64-3

  • Applications

    Chemical name: 5-Methyl hydrogen 3-C-carboxy-2,4-dideoxy-2-tetradecylpentarate; CAS number: 29227-64-3. The compound may be used as an intermediate in organic synthesis and pharmaceutical production, acting as a building block for complex lipid-like esters; it can serve as a hydrophobic tail component in specialty surfactants and emulsifiers; it may be a precursor for cosmetic and personal-care formulations, such as an emollient base or fragrance carrier; it can act as an additive for coatings and inks to improve water resistance and surface properties; it may function as a plasticizer or softening additive for polymers to enhance flexibility and processability.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 82.72
    methanol 175.43
    isopropanol 58.16
    water 0.7
    ethyl acetate 62.76
    n-propanol 77.49
    acetone 137.02
    n-butanol 48.67
    acetonitrile 31.55
    DMF 827.44
    toluene 28.67
    isobutanol 49.31
    1,4-dioxane 139.24
    methyl acetate 83.97
    THF 468.8
    2-butanone 110.51
    n-pentanol 45.93
    sec-butanol 62.5
    n-hexane 3.02
    ethylene glycol 31.46
    NMP 1172.32
    cyclohexane 6.41
    DMSO 1056.8
    n-butyl acetate 40.7
    n-octanol 22.65
    chloroform 97.89
    n-propyl acetate 50.21
    acetic acid 178.78
    dichloromethane 115.66
    cyclohexanone 252.11
    propylene glycol 64.36
    isopropyl acetate 52.98
    DMAc 1071.71
    2-ethoxyethanol 156.76
    isopentanol 43.96
    n-heptane 1.54
    ethyl formate 50.61
    1,2-dichloroethane 109.89
    n-hexanol 25.82
    2-methoxyethanol 253.16
    isobutyl acetate 28.57
    tetrachloromethane 22.91
    n-pentyl acetate 54.92
    transcutol 291.75
    n-heptanol 25.66
    ethylbenzene 20.03
    MIBK 55.98
    2-propoxyethanol 107.4
    tert-butanol 87.92
    MTBE 61.79
    2-butoxyethanol 96.79
    propionic acid 111.39
    o-xylene 35.01
    formic acid 118.01
    diethyl ether 37.78
    m-xylene 21.66
    p-xylene 23.79
    chlorobenzene 35.52
    dimethyl carbonate 82.34
    n-octane 1.34
    formamide 236.23
    cyclopentanone 369.33
    2-pentanone 84.24
    anisole 54.64
    cyclopentyl methyl ether 147.34
    gamma-butyrolactone 424.31
    1-methoxy-2-propanol 202.42
    pyridine 128.03
    3-pentanone 79.31
    furfural 248.35
    n-dodecane 0.96
    diethylene glycol 87.69
    diisopropyl ether 13.02
    tert-amyl alcohol 93.76
    acetylacetone 142.19
    n-hexadecane 1.09
    acetophenone 84.12
    methyl propionate 103.01
    isopentyl acetate 44.46
    trichloroethylene 197.89
    n-nonanol 22.79
    cyclohexanol 84.54
    benzyl alcohol 61.52
    2-ethylhexanol 17.09
    isooctanol 22.17
    dipropyl ether 20.65
    1,2-dichlorobenzene 45.47
    ethyl lactate 55.45
    propylene carbonate 176.25
    n-methylformamide 251.05
    2-pentanol 33.82
    n-pentane 2.31
    1-propoxy-2-propanol 74.65
    1-methoxy-2-propyl acetate 82.97
    2-(2-methoxypropoxy) propanol 98.79
    mesitylene 14.95
    ε-caprolactone 235.83
    p-cymene 11.38
    epichlorohydrin 304.7
    1,1,1-trichloroethane 80.9
    2-aminoethanol 88.64
    morpholine-4-carbaldehyde 548.16
    sulfolane 922.73
    2,2,4-trimethylpentane 3.03
    2-methyltetrahydrofuran 211.03
    n-hexyl acetate 62.42
    isooctane 1.32
    2-(2-butoxyethoxy)ethanol 125.26
    sec-butyl acetate 37.62
    tert-butyl acetate 80.56
    decalin 5.35
    glycerin 115.26
    diglyme 248.31
    acrylic acid 111.11
    isopropyl myristate 18.52
    n-butyric acid 114.73
    acetyl acetate 52.55
    di(2-ethylhexyl) phthalate 29.72
    ethyl propionate 51.22
    nitromethane 294.35
    1,2-diethoxyethane 62.59
    benzonitrile 39.9
    trioctyl phosphate 22.38
    1-bromopropane 37.1
    gamma-valerolactone 506.64
    n-decanol 14.59
    triethyl phosphate 34.13
    4-methyl-2-pentanol 21.17
    propionitrile 33.18
    vinylene carbonate 129.33
    1,1,2-trichlorotrifluoroethane 317.06
    DMS 70.6
    cumene 14.76
    2-octanol 17.49
    2-hexanone 58.38
    octyl acetate 29.36
    limonene 19.82
    1,2-dimethoxyethane 216.67
    ethyl orthosilicate 31.78
    tributyl phosphate 26.13
    diacetone alcohol 150.92
    N,N-dimethylaniline 61.01
    acrylonitrile 50.36
    aniline 57.73
    1,3-propanediol 94.1
    bromobenzene 31.64
    dibromomethane 63.86
    1,1,2,2-tetrachloroethane 205.34
    2-methyl-cyclohexyl acetate 49.47
    tetrabutyl urea 46.32
    diisobutyl methanol 11.51
    2-phenylethanol 42.26
    styrene 22.29
    dioctyl adipate 39.39
    dimethyl sulfate 253.89
    ethyl butyrate 36.15
    methyl lactate 108.17
    butyl lactate 67.39
    diethyl carbonate 25.91
    propanediol butyl ether 87.12
    triethyl orthoformate 36.32
    p-tert-butyltoluene 11.86
    methyl 4-tert-butylbenzoate 105.38
    morpholine 252.65
    tert-butylamine 36.77
    n-dodecanol 9.46
    dimethoxymethane 253.37
    ethylene carbonate 108.21
    cyrene 161.68
    2-ethoxyethyl acetate 88.49
    2-ethylhexyl acetate 34.03
    1,2,4-trichlorobenzene 66.21
    4-methylpyridine 113.81
    dibutyl ether 20.02
    2,6-dimethyl-4-heptanol 11.51
    DEF 208.33
    dimethyl isosorbide 202.62
    tetrachloroethylene 136.55
    eugenol 86.68
    triacetin 95.34
    span 80 78.15
    1,4-butanediol 45.61
    1,1-dichloroethane 62.68
    2-methyl-1-pentanol 43.73
    methyl formate 148.62
    2-methyl-1-butanol 53.27
    n-decane 1.93
    butyronitrile 29.52
    3,7-dimethyl-1-octanol 19.78
    1-chlorooctane 11.45
    1-chlorotetradecane 3.84
    n-nonane 1.66
    undecane 1.29
    tert-butylcyclohexane 3.83
    cyclooctane 2.25
    cyclopentanol 131.32
    tetrahydropyran 127.58
    tert-amyl methyl ether 69.64
    2,5,8-trioxanonane 169.57
    1-hexene 11.9
    2-isopropoxyethanol 91.71
    2,2,2-trifluoroethanol 95.4
    methyl butyrate 80.12

    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