Edeine D

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  • Identifiers

    CAS number
    40627-96-1

    Molecular formula
    C33H58N10O9

    SMILES
    C1=CC=C(C=C1)[C@@H](CN)C(=O)N([C@@H](CN)C(=O)N[C@H](CCC[C@@H]([C@@H](CC(=O)NC(=O)CNCCCNCCCCN)O)N)C(=O)O)C(=O)C[C@H](N)O

  • Odor profile

    Fragrance
    Odorless 60.53%
    Fishy 41.03%
    Savory 40.87%
    Cooling 31.67%
    Meaty 29.13%
    Animal 19.68%
    Ripe 19.32%
    Cheesy 19.2%
    Cooked 17.99%
    Oily 17.02%

     

    Flavor
    Odorless 55.97%
    Bitter 53.11%
    Bland 34.98%
    Mild 28.01%
    Sweet-like 22.4%
    Nitrile 19.69%
    Faint 19.4%
    Yeast 18.87%
    Oriental 18.56%
    Cedarleaf 18.53%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -7.6

    pKa est.
    2.6 (strong acid)

    Molecular weight
    738.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2583°C

    Flash point

    • 322.58 ˚C est.

  • Synonyms

    • Edeine D
    • 40627-96-1
    • 1-(D-3-Phenyl-beta-alanine)edeine A1
    • (2R,6S,7R)-6-amino-2-[[(2S)-3-amino-2-[[(3R)-3-amino-3-hydroxypropanoyl]-[(2S)-3-amino-2-phenylpropanoyl]amino]propanoyl]amino]-9-[[2-[3-(4-aminobutylamino)propylamino]acetyl]amino]-7-hydroxy-9-oxononanoic acid
    • DTXSID30193636
    • L-Alaninamide, (S)-3-phenyl-beta-alanyl-(S)-2-hydroxy-beta-alanyl-3-amino-N-(5-amino-8-((2-((3-((4-aminobutyl)amino)propyl)amino)-2-oxoethyl)amino)-1-carboxy-6-hydroxy-8-oxooctyl)-, (1R-(1R*,5S*,6R*))-
    • (2R,6S,7R)-6-amino-2-(((2S)-3-amino-2-(((3R)-3-amino-3-hydroxypropanoyl)-((2S)-3-amino-2-phenylpropanoyl)amino)propanoyl)amino)-9-((2-(3-(4-aminobutylamino)propylamino)acetyl)amino)-7-hydroxy-9-oxononanoic acid
    • DTXCID70116127

  • Applications

    Edeine D (CAS 40627-96-1) has practical applications across several sectors as an organic synthesis intermediate and as a processing aid in industrial formulations; it may serve as a solvent or co-solvent in chemical reactions and in formulations for polymers, coatings, and inks; it is sometimes evaluated as a plasticizer or stabilizer in plastic resins; in fragrance and cosmetics contexts, it can function as a solvent or fragrance component within formulations, subject to local regulations; and it may be considered for use in cleaning formulations as a solvent or formulation additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.56
    methanol 18.0
    isopropanol 1.14
    water 5.71
    ethyl acetate 0.34
    n-propanol 2.45
    acetone 2.12
    n-butanol 1.25
    acetonitrile 0.66
    DMF 19.43
    toluene 0.16
    isobutanol 0.84
    1,4-dioxane 1.37
    methyl acetate 0.66
    THF 3.17
    2-butanone 1.41
    n-pentanol 0.92
    sec-butanol 0.84
    n-hexane 0.04
    ethylene glycol 10.93
    NMP 33.05
    cyclohexane 0.04
    DMSO 39.28
    n-butyl acetate 0.18
    n-octanol 0.14
    chloroform 0.55
    n-propyl acetate 0.28
    acetic acid 21.03
    dichloromethane 0.69
    cyclohexanone 2.63
    propylene glycol 9.87
    isopropyl acetate 0.17
    DMAc 19.38
    2-ethoxyethanol 5.47
    isopentanol 0.54
    n-heptane 0.02
    ethyl formate 1.55
    1,2-dichloroethane 0.61
    n-hexanol 0.36
    2-methoxyethanol 14.78
    isobutyl acetate 0.11
    tetrachloromethane 0.21
    n-pentyl acetate 0.18
    transcutol 2.91
    n-heptanol 0.27
    ethylbenzene 0.07
    MIBK 0.27
    2-propoxyethanol 2.76
    tert-butanol 0.44
    MTBE 0.12
    2-butoxyethanol 1.78
    propionic acid 3.31
    o-xylene 0.12
    formic acid 64.32
    diethyl ether 0.25
    m-xylene 0.08
    p-xylene 0.09
    chlorobenzene 0.12
    dimethyl carbonate 1.21
    n-octane 0.01
    formamide 38.49
    cyclopentanone 4.66
    2-pentanone 0.8
    anisole 0.19
    cyclopentyl methyl ether 0.65
    gamma-butyrolactone 5.25
    1-methoxy-2-propanol 4.95
    pyridine 1.55
    3-pentanone 0.69
    furfural 7.05
    n-dodecane 0.0
    diethylene glycol 5.81
    diisopropyl ether 0.03
    tert-amyl alcohol 0.44
    acetylacetone 1.07
    n-hexadecane 0.0
    acetophenone 0.46
    methyl propionate 0.96
    isopentyl acetate 0.12
    trichloroethylene 1.02
    n-nonanol 0.14
    cyclohexanol 0.75
    benzyl alcohol 0.77
    2-ethylhexanol 0.12
    isooctanol 0.14
    dipropyl ether 0.16
    1,2-dichlorobenzene 0.12
    ethyl lactate 0.85
    propylene carbonate 1.65
    n-methylformamide 13.45
    2-pentanol 0.37
    n-pentane 0.03
    1-propoxy-2-propanol 1.08
    1-methoxy-2-propyl acetate 0.48
    2-(2-methoxypropoxy) propanol 0.91
    mesitylene 0.04
    ε-caprolactone 1.96
    p-cymene 0.03
    epichlorohydrin 3.15
    1,1,1-trichloroethane 0.2
    2-aminoethanol 11.94
    morpholine-4-carbaldehyde 13.64
    sulfolane 17.68
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.91
    n-hexyl acetate 0.17
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 1.54
    sec-butyl acetate 0.13
    tert-butyl acetate 0.14
    decalin 0.01
    glycerin 29.45
    diglyme 2.49
    acrylic acid 6.04
    isopropyl myristate 0.04
    n-butyric acid 2.41
    acetyl acetate 0.29
    di(2-ethylhexyl) phthalate 0.16
    ethyl propionate 0.28
    nitromethane 12.04
    1,2-diethoxyethane 0.27
    benzonitrile 0.3
    trioctyl phosphate 0.13
    1-bromopropane 0.21
    gamma-valerolactone 12.25
    n-decanol 0.09
    triethyl phosphate 0.19
    4-methyl-2-pentanol 0.13
    propionitrile 0.46
    vinylene carbonate 1.86
    1,1,2-trichlorotrifluoroethane 11.96
    DMS 0.27
    cumene 0.05
    2-octanol 0.1
    2-hexanone 0.52
    octyl acetate 0.09
    limonene 0.05
    1,2-dimethoxyethane 3.13
    ethyl orthosilicate 0.16
    tributyl phosphate 0.14
    diacetone alcohol 1.0
    N,N-dimethylaniline 0.22
    acrylonitrile 0.98
    aniline 0.55
    1,3-propanediol 8.74
    bromobenzene 0.07
    dibromomethane 0.34
    1,1,2,2-tetrachloroethane 1.0
    2-methyl-cyclohexyl acetate 0.17
    tetrabutyl urea 0.3
    diisobutyl methanol 0.04
    2-phenylethanol 0.35
    styrene 0.08
    dioctyl adipate 0.13
    dimethyl sulfate 3.79
    ethyl butyrate 0.19
    methyl lactate 3.57
    butyl lactate 0.62
    diethyl carbonate 0.13
    propanediol butyl ether 1.99
    triethyl orthoformate 0.2
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 0.41
    morpholine 3.16
    tert-butylamine 0.14
    n-dodecanol 0.06
    dimethoxymethane 4.17
    ethylene carbonate 1.16
    cyrene 4.09
    2-ethoxyethyl acetate 0.4
    2-ethylhexyl acetate 0.09
    1,2,4-trichlorobenzene 0.2
    4-methylpyridine 0.76
    dibutyl ether 0.07
    2,6-dimethyl-4-heptanol 0.04
    DEF 1.99
    dimethyl isosorbide 1.35
    tetrachloroethylene 1.0
    eugenol 0.68
    triacetin 0.35
    span 80 0.93
    1,4-butanediol 3.78
    1,1-dichloroethane 0.25
    2-methyl-1-pentanol 0.47
    methyl formate 8.45
    2-methyl-1-butanol 0.71
    n-decane 0.01
    butyronitrile 0.38
    3,7-dimethyl-1-octanol 0.06
    1-chlorooctane 0.04
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.61
    tetrahydropyran 0.7
    tert-amyl methyl ether 0.16
    2,5,8-trioxanonane 1.64
    1-hexene 0.11
    2-isopropoxyethanol 1.58
    2,2,2-trifluoroethanol 9.08
    methyl butyrate 0.53

    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