Pantothenamide

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  • Identifiers

    CAS number
    7757-97-3

    Molecular formula
    C9H18N2O4

    SMILES
    CC(C)(CO)C(C(=O)NCCC(=O)N)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 55.76%
    Savory 36.76%
    Cooling 36.51%
    Sweet 25.56%
    Mint 24.17%
    Meaty 23.75%
    Fishy 23.62%
    Milky 20.63%
    Alcoholic 17.16%
    Cooked 15.25%

     

    Flavor
    Odorless 52.32%
    Bland 26.96%
    Mild 25.16%
    Bitter 24.78%
    Very mild 24.66%
    Sweet-like 23.36%
    Yeast 20.37%
    Fruity 19.04%
    Very slight 18.86%
    Roquefort cheese 18.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.7

    pKa est.
    7.13 (neutral)

    Molecular weight
    218.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    503°C

    Melting point expt.

    • 114 - 116 °C

    Flash point

    • 213.49 ˚C est.

  • Synonyms

    • Pantothenamide
    • N-(2-carbamoylethyl)-2,4-dihydroxy-3,3-dimethylbutanamide
    • RefChem:169910
    • N-(3-amino-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
    • 7757-97-3
    • NSC523294
    • SCHEMBL6674120
    • CHEBI:178678
    • Butyramide,4-dihydroxy-3,3-dimethyl-, D-
    • DS-007379
    • NS00120140
    • Butanamide,4-dihydroxy-3,3-dimethyl-, (R)-
    • Butyramide, n-(2-carbamoylethyl)-2,4-dihydroxy-3, 3-dimethyl-, d-
    • 7757-97-3

  • Applications

    Pantothenamide (CAS 7757-97-3) is primarily encountered as a research chemical and medicinal chemistry intermediate. In practice, it is evaluated in drug-discovery programs targeting the pantothenate pathway and CoA biosynthesis, serving as a scaffold for developing pantothenate analogs and as a tool compound to study pantothenate kinase activity. It is also used as an intermediate in the synthesis of pantothenate derivatives and related biologically active molecules. The antiparasitic/antimicrobial activity of pantothenamide analogs has been explored, placing these compounds in pharmaceutical R&D contexts. Applications are largely confined to laboratory-scale synthesis and research contexts, with use governed by local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.95
    methanol 145.7
    isopropanol 7.3
    water 636.72
    ethyl acetate 1.16
    n-propanol 12.79
    acetone 2.88
    n-butanol 6.58
    acetonitrile 1.99
    DMF 112.57
    toluene 0.42
    isobutanol 7.26
    1,4-dioxane 6.47
    methyl acetate 1.35
    THF 15.94
    2-butanone 2.76
    n-pentanol 3.38
    sec-butanol 6.74
    n-hexane 0.33
    ethylene glycol 145.63
    NMP 153.62
    cyclohexane 0.51
    DMSO 199.11
    n-butyl acetate 0.87
    n-octanol 1.93
    chloroform 1.29
    n-propyl acetate 0.98
    acetic acid 142.86
    dichloromethane 1.18
    cyclohexanone 9.8
    propylene glycol 139.3
    isopropyl acetate 1.0
    DMAc 103.4
    2-ethoxyethanol 33.99
    isopentanol 4.57
    n-heptane 0.35
    ethyl formate 4.22
    1,2-dichloroethane 0.93
    n-hexanol 3.88
    2-methoxyethanol 106.27
    isobutyl acetate 0.73
    tetrachloromethane 0.73
    n-pentyl acetate 1.11
    transcutol 27.95
    n-heptanol 3.32
    ethylbenzene 0.42
    MIBK 2.43
    2-propoxyethanol 18.92
    tert-butanol 10.33
    MTBE 1.56
    2-butoxyethanol 12.25
    propionic acid 22.76
    o-xylene 0.9
    formic acid 838.66
    diethyl ether 1.03
    m-xylene 0.71
    p-xylene 0.62
    chlorobenzene 0.39
    dimethyl carbonate 3.36
    n-octane 0.2
    formamide 389.37
    cyclopentanone 15.56
    2-pentanone 2.22
    anisole 1.18
    cyclopentyl methyl ether 4.69
    gamma-butyrolactone 22.37
    1-methoxy-2-propanol 38.47
    pyridine 3.15
    3-pentanone 2.02
    furfural 28.67
    n-dodecane 0.1
    diethylene glycol 53.86
    diisopropyl ether 0.43
    tert-amyl alcohol 10.37
    acetylacetone 4.05
    n-hexadecane 0.1
    acetophenone 2.79
    methyl propionate 2.83
    isopentyl acetate 1.24
    trichloroethylene 2.04
    n-nonanol 1.89
    cyclohexanol 7.87
    benzyl alcohol 4.21
    2-ethylhexanol 1.72
    isooctanol 2.62
    dipropyl ether 1.07
    1,2-dichlorobenzene 0.62
    ethyl lactate 6.02
    propylene carbonate 8.82
    n-methylformamide 74.09
    2-pentanol 2.78
    n-pentane 0.31
    1-propoxy-2-propanol 8.72
    1-methoxy-2-propyl acetate 3.36
    2-(2-methoxypropoxy) propanol 11.25
    mesitylene 0.63
    ε-caprolactone 10.0
    p-cymene 0.63
    epichlorohydrin 8.08
    1,1,1-trichloroethane 0.6
    2-aminoethanol 160.37
    morpholine-4-carbaldehyde 78.73
    sulfolane 80.19
    2,2,4-trimethylpentane 0.23
    2-methyltetrahydrofuran 5.89
    n-hexyl acetate 1.72
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 14.52
    sec-butyl acetate 0.66
    tert-butyl acetate 2.03
    decalin 0.21
    glycerin 283.01
    diglyme 21.95
    acrylic acid 38.33
    isopropyl myristate 0.62
    n-butyric acid 14.55
    acetyl acetate 1.22
    di(2-ethylhexyl) phthalate 2.53
    ethyl propionate 1.11
    nitromethane 43.06
    1,2-diethoxyethane 1.44
    benzonitrile 1.42
    trioctyl phosphate 1.8
    1-bromopropane 0.49
    gamma-valerolactone 42.44
    n-decanol 1.34
    triethyl phosphate 1.56
    4-methyl-2-pentanol 2.18
    propionitrile 1.56
    vinylene carbonate 7.52
    1,1,2-trichlorotrifluoroethane 49.31
    DMS 2.12
    cumene 0.51
    2-octanol 1.6
    2-hexanone 1.51
    octyl acetate 1.02
    limonene 1.09
    1,2-dimethoxyethane 16.9
    ethyl orthosilicate 1.39
    tributyl phosphate 1.67
    diacetone alcohol 12.9
    N,N-dimethylaniline 2.1
    acrylonitrile 3.09
    aniline 2.13
    1,3-propanediol 81.15
    bromobenzene 0.25
    dibromomethane 0.71
    1,1,2,2-tetrachloroethane 2.32
    2-methyl-cyclohexyl acetate 1.86
    tetrabutyl urea 3.02
    diisobutyl methanol 1.23
    2-phenylethanol 3.49
    styrene 0.34
    dioctyl adipate 1.42
    dimethyl sulfate 13.81
    ethyl butyrate 0.98
    methyl lactate 19.52
    butyl lactate 4.74
    diethyl carbonate 0.7
    propanediol butyl ether 19.59
    triethyl orthoformate 1.28
    p-tert-butyltoluene 0.68
    methyl 4-tert-butylbenzoate 6.05
    morpholine 14.67
    tert-butylamine 3.1
    n-dodecanol 0.95
    dimethoxymethane 14.5
    ethylene carbonate 4.75
    cyrene 31.44
    2-ethoxyethyl acetate 2.08
    2-ethylhexyl acetate 0.89
    1,2,4-trichlorobenzene 0.96
    4-methylpyridine 2.15
    dibutyl ether 0.66
    2,6-dimethyl-4-heptanol 1.23
    DEF 8.94
    dimethyl isosorbide 16.46
    tetrachloroethylene 2.56
    eugenol 8.28
    triacetin 4.05
    span 80 11.83
    1,4-butanediol 30.21
    1,1-dichloroethane 0.46
    2-methyl-1-pentanol 3.26
    methyl formate 36.23
    2-methyl-1-butanol 6.0
    n-decane 0.18
    butyronitrile 1.47
    3,7-dimethyl-1-octanol 1.81
    1-chlorooctane 0.42
    1-chlorotetradecane 0.18
    n-nonane 0.18
    undecane 0.13
    tert-butylcyclohexane 0.19
    cyclooctane 0.26
    cyclopentanol 13.76
    tetrahydropyran 2.99
    tert-amyl methyl ether 2.21
    2,5,8-trioxanonane 17.37
    1-hexene 0.54
    2-isopropoxyethanol 11.9
    2,2,2-trifluoroethanol 62.71
    methyl butyrate 2.04

    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