beta-Alanine, N-(2-carboxyethyl)-N-dodecyl-, compd. with 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl dihydrogen phosphate (1:1)

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  • Identifiers

    CAS number
    425429-22-7

    Molecular formula
    C47H86NO9P

    SMILES
    CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O.CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OP(=O)(O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 44.11%
    Fatty 35.57%
    Waxy 35.25%
    Savory 31.37%
    Meaty 29.57%
    Fishy 29.32%
    Oily 25.21%
    Cheesy 23.99%
    Animal 23.94%
    Citrus 21.52%

     

    Flavor
    Odorless 46.11%
    Mild 39.44%
    Fatty 38.37%
    Bland 36.67%
    Waxy 29.16%
    Faint 29.0%
    Slightly waxy 23.33%
    Bay oil 23.3%
    Cultured dairy 22.28%
    Beer 20.95%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    6.61 (neutral)

    Molecular weight
    840.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    427°C

    Flash point

    • 219.83 ˚C est.

  • Synonyms

    • 425429-22-7
    • DTXSID601021429
    • beta-Alanine, N-(2-carboxyethyl)-N-dodecyl-, compd. with 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl dihydrogen phosphate (1:1)
    • I(2)-Alanine, N -(2-carboxyethyl)-N -dodecyl-, compd. with 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H -1-benzopyran-6- yl dihydrogen phosphate (1:1)
    • 425429-22-7

  • Applications

    beta-Alanine, N-(2-carboxyethyl)-N-dodecyl-, compd. with 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl dihydrogen phosphate (1:1) is an amphoteric surfactant composed of a N-dodecyl beta-alanine headgroup paired with a bulky benzopyran phosphate counterion; in practical formulations it functions as a mild surfactant and emulsifier in cosmetics and personal care products, as a surfactant or co-surfactant in household and industrial cleaners, as a dispersant and emulsifier in polymer latexes and coatings or inks, and as an adjuvant in agricultural formulations, with potential applications in electronic material formulations requiring dispersion of pigments or nanoparticles. CAS 425429-22-7.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.08
    methanol 43.61
    isopropanol 15.87
    water 0.35
    ethyl acetate 10.19
    n-propanol 15.85
    acetone 23.09
    n-butanol 13.29
    acetonitrile 4.95
    DMF 88.79
    toluene 5.76
    isobutanol 13.97
    1,4-dioxane 21.79
    methyl acetate 10.37
    THF 97.6
    2-butanone 18.82
    n-pentanol 17.43
    sec-butanol 12.51
    n-hexane 1.16
    ethylene glycol 7.34
    NMP 161.59
    cyclohexane 1.67
    DMSO 220.11
    n-butyl acetate 17.15
    n-octanol 9.01
    chloroform 26.95
    n-propyl acetate 20.59
    acetic acid 40.7
    dichloromethane 24.82
    cyclohexanone 67.05
    propylene glycol 18.92
    isopropyl acetate 15.37
    DMAc 171.01
    2-ethoxyethanol 51.42
    isopentanol 17.34
    n-heptane 0.82
    ethyl formate 12.06
    1,2-dichloroethane 22.54
    n-hexanol 11.41
    2-methoxyethanol 56.62
    isobutyl acetate 18.9
    tetrachloromethane 6.44
    n-pentyl acetate 20.55
    transcutol 140.1
    n-heptanol 10.82
    ethylbenzene 7.15
    MIBK 21.58
    2-propoxyethanol 42.63
    tert-butanol 31.38
    MTBE 12.06
    2-butoxyethanol 38.39
    propionic acid 22.94
    o-xylene 9.79
    formic acid 28.13
    diethyl ether 4.98
    m-xylene 8.82
    p-xylene 11.44
    chlorobenzene 9.01
    dimethyl carbonate 8.7
    n-octane 0.65
    formamide 34.65
    cyclopentanone 87.98
    2-pentanone 17.51
    anisole 14.65
    cyclopentyl methyl ether 30.68
    gamma-butyrolactone 88.05
    1-methoxy-2-propanol 54.24
    pyridine 21.38
    3-pentanone 13.45
    furfural 67.01
    n-dodecane 0.55
    diethylene glycol 34.21
    diisopropyl ether 4.16
    tert-amyl alcohol 23.67
    acetylacetone 33.99
    n-hexadecane 0.64
    acetophenone 28.13
    methyl propionate 12.64
    isopentyl acetate 23.04
    trichloroethylene 39.56
    n-nonanol 9.74
    cyclohexanol 21.29
    benzyl alcohol 20.54
    2-ethylhexanol 9.36
    isooctanol 11.03
    dipropyl ether 8.42
    1,2-dichlorobenzene 13.17
    ethyl lactate 21.96
    propylene carbonate 46.07
    n-methylformamide 30.69
    2-pentanol 8.88
    n-pentane 0.58
    1-propoxy-2-propanol 35.72
    1-methoxy-2-propyl acetate 30.48
    2-(2-methoxypropoxy) propanol 45.23
    mesitylene 7.78
    ε-caprolactone 61.18
    p-cymene 6.82
    epichlorohydrin 60.26
    1,1,1-trichloroethane 20.03
    2-aminoethanol 21.28
    morpholine-4-carbaldehyde 90.34
    sulfolane 212.97
    2,2,4-trimethylpentane 1.15
    2-methyltetrahydrofuran 39.48
    n-hexyl acetate 21.66
    isooctane 0.83
    2-(2-butoxyethoxy)ethanol 55.14
    sec-butyl acetate 17.03
    tert-butyl acetate 26.99
    decalin 2.35
    glycerin 39.42
    diglyme 91.25
    acrylic acid 20.59
    isopropyl myristate 9.66
    n-butyric acid 32.17
    acetyl acetate 11.92
    di(2-ethylhexyl) phthalate 16.09
    ethyl propionate 15.81
    nitromethane 43.61
    1,2-diethoxyethane 24.58
    benzonitrile 15.08
    trioctyl phosphate 10.9
    1-bromopropane 8.48
    gamma-valerolactone 123.18
    n-decanol 7.09
    triethyl phosphate 16.08
    4-methyl-2-pentanol 9.72
    propionitrile 6.34
    vinylene carbonate 31.35
    1,1,2-trichlorotrifluoroethane 80.87
    DMS 18.34
    cumene 8.02
    2-octanol 7.25
    2-hexanone 23.32
    octyl acetate 12.35
    limonene 8.29
    1,2-dimethoxyethane 63.63
    ethyl orthosilicate 15.9
    tributyl phosphate 14.01
    diacetone alcohol 53.62
    N,N-dimethylaniline 18.53
    acrylonitrile 8.99
    aniline 11.48
    1,3-propanediol 28.94
    bromobenzene 8.55
    dibromomethane 16.33
    1,1,2,2-tetrachloroethane 46.16
    2-methyl-cyclohexyl acetate 26.78
    tetrabutyl urea 23.01
    diisobutyl methanol 7.88
    2-phenylethanol 17.04
    styrene 6.46
    dioctyl adipate 20.8
    dimethyl sulfate 32.48
    ethyl butyrate 18.2
    methyl lactate 23.66
    butyl lactate 30.62
    diethyl carbonate 11.77
    propanediol butyl ether 40.13
    triethyl orthoformate 18.71
    p-tert-butyltoluene 6.58
    methyl 4-tert-butylbenzoate 38.55
    morpholine 39.37
    tert-butylamine 12.58
    n-dodecanol 5.15
    dimethoxymethane 30.4
    ethylene carbonate 26.25
    cyrene 61.6
    2-ethoxyethyl acetate 27.59
    2-ethylhexyl acetate 17.28
    1,2,4-trichlorobenzene 18.28
    4-methylpyridine 22.02
    dibutyl ether 9.32
    2,6-dimethyl-4-heptanol 7.88
    DEF 33.24
    dimethyl isosorbide 86.48
    tetrachloroethylene 30.24
    eugenol 37.58
    triacetin 38.22
    span 80 36.38
    1,4-butanediol 16.24
    1,1-dichloroethane 15.13
    2-methyl-1-pentanol 19.6
    methyl formate 17.82
    2-methyl-1-butanol 14.23
    n-decane 0.94
    butyronitrile 7.87
    3,7-dimethyl-1-octanol 10.41
    1-chlorooctane 4.72
    1-chlorotetradecane 2.08
    n-nonane 0.8
    undecane 0.69
    tert-butylcyclohexane 2.09
    cyclooctane 0.82
    cyclopentanol 31.95
    tetrahydropyran 22.39
    tert-amyl methyl ether 13.27
    2,5,8-trioxanonane 69.28
    1-hexene 4.25
    2-isopropoxyethanol 36.73
    2,2,2-trifluoroethanol 20.51
    methyl butyrate 26.9

    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