Pantethine

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  • Identifiers

    CAS number
    16816-67-4

    Molecular formula
    C22H42N4O8S2

    SMILES
    CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 47.58%
    Savory 47.09%
    Meaty 40.22%
    Cooling 33.93%
    Fishy 25.33%
    Cooked 22.76%
    Roasted 21.41%
    Mint 19.84%
    Milky 18.28%
    Sweet 17.72%

     

    Flavor
    Odorless 49.76%
    Bitter 43.19%
    Bland 35.2%
    Mild 26.15%
    Sweet-like 24.74%
    Very mild 21.94%
    Yeast 19.9%
    Nitrile 18.7%
    Bouillon 18.61%
    Taco 18.51%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.2

    pKa est.
    8.31 (weak base)

    Molecular weight
    554.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    1319°C

    Flash point

    • 366.34 ˚C est.

  • Synonyms

    • pantethine
    • D-Pantethine
    • 16816-67-4
    • Pantomin
    • Pantetina
    • Pantosin
    • Bis(pantothenamidoethyl) disulfide
    • D-Bis(N-pantothenyl-beta-aminoethyl) disulfide
    • Bis(N-pantothenylamidoethyl) disulfide
    • DTXSID9046815
    • 7K81IL792L
    • D-Bis(N-pantothenyl-2-aminoethyl)-disulfide
    • NSC-759269
    • CHEBI:31959
    • DTXCID901473899
    • (2R)-N-[2-({2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
    • BUTANAMIDE, N,N'-(DITHIOBIS(2,1-ETHANEDIYLIMINO(3-OXO-3,1-PROPANEDIYL)))BIS(2,4-DIHYDROXY-3,3-DIMETHYL-, (2R,2'R)-
    • Butanamide, N,N'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethyl-, (2R,2'R)-
    • (2R)-N-(2-((2-((2-(3-((2R)-2,4-dihydroxy-3,3-dimethylbutanamido)propanamido)ethyl)disulfanyl)ethyl)carbamoyl)ethyl)-2,4-dihydroxy-3,3-dimethylbutanamide
    • RefChem:169900
    • Bis(2-(3-((2R)-2,4-dihydroxy-3,3-dimethylbutanoylamino)propanoylamino)ethyl) disulfide
    • 240-842-8
    • Pantethine [JAN]
    • (2R)-N-[3-[2-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
    • MFCD07357234
    • Lipodel
    • NCGC00181028-01
    • LBF disulfide
    • (R-(R*,R*))-N,N'-(Dithiobis(ethyleneimino(3-oxopropane-3,1-diyl)))bis(2,4-dihydroxy-3,3-dimethylbutyramide)
    • 644967-47-5
    • Pantosin (TN)
    • (2R)-N-[3-[2-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxo-propyl]-2,4-dihydroxy-3,3-dimethyl-butanamide
    • (2R,2'R)-N,N'-(((Disulfanediylbis(ethane-2,1-diyl))bis(azanediyl))bis(3-oxopropane-3,1-diyl))bis(2,4-dihydroxy-3,3-dimethylbutanamide)
    • D-Pantethine;LBF disulfide
    • C22H42N4O8S2
    • EINECS 240-842-8
    • UNII-7K81IL792L
    • Pantethine (Standard)
    • PANTETHINE [MI]
    • PANTETHINE [MART.]
    • PANTETHINE [WHO-DD]
    • MLS004734407
    • orb1310109
    • SCHEMBL1650348
    • CHEMBL2104786
    • D-Pantethine syrup, 20% water
    • HY-B1028R
    • D-Pantethine, analytical standard
    • MSK2842
    • HY-B1028
    • Tox21_112678
    • EBC-27309
    • s5220
    • AKOS015898599
    • CCG-270026
    • CS-4546
    • DB11190
    • FD46941
    • GS-6223
    • NSC 759269
    • NCGC00181028-02
    • Butanamide, N,N'-(dithiobis(2,1-ethanediylimino(3-oxo-3,1-propanediyl)))bis(2- ,4-dihydroxy-3,3-dimethyl-
    • Butyramide, N,N'-(dithiobis(ethyleneiminocarbonylethylene))bis(2,4-dihydroxy-3,3-dimethyl-, D-(+)-
    • N,N'-(Dithiobis(2,1-ethanediylimino(3-oxo-3,1-propanediyl)))bis(2- ,4-dihydroxy-3,3-dimethylbutanamide
    • SMR001825140
    • SY122211
    • CAS-16816-67-4
    • H10620
    • EN300-7388187
    • Q228762
    • D-BIS(N-PANTOTHENYL-2-AMINOETHYL)-DISULPHIDE
    • BRD-K68764924-001-03-2
    • BRD-K68764924-001-04-0
    • (2R,2 inverted exclamation mark R)-N,N inverted exclamation mark -[[[Disulfanediylbis(ethane-2,1-diyl)]bis(azanediyl)]bis(3-oxopropane-3,1-diyl)]bis(2,4-dihydroxy-3,3-dimethylbutanamide)
    • (2R,2'R)-N,N'-[Dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethylbutanamide]
    • (2R,2'R)-N,N'-{Disulfanediylbis[ethane-2,1-diylazanediyl(3-oxopropane-3,1-diyl)]}bis(2,4-dihydroxy-3,3-dimethylbutanamide)
    • (2R,2'R)-N,N'-{disulfanediylbis[ethane-2,1-diylimino(3-oxopropane-3,1-diyl)]}bis(2,4-dihydroxy-3,3-dimethylbutanamide)
    • N,N'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethylbutanamide]
    • N-[2-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamide
    • Rel-(2R,2'R)-N,N'-(((disulfanediylbis(ethane-2,1-diyl))bis(azanediyl))bis(3-oxopropane-3,1-diyl))bis(2,4-dihydroxy-3,3-dimethylbutanamide)
    • 16816-67-4

  • Applications

    Pantethine (CAS 16816-67-4) is primarily encountered as a dietary supplement in nutraceuticals, leveraging its vitamin B5–related activity; it is also used as an intermediate in the industrial synthesis of pantothenic acid and coenzyme A–related compounds in pharmaceutical manufacturing; it may be employed as a biochemical research reagent for studies on pantothenate metabolism and pantetheine/coenzyme A pathways; and it can serve as a precursor or disulfide-containing building block in the synthesis of related vitamin B5 derivatives, subject to formulation and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.24
    methanol 9.63
    isopropanol 0.52
    water 0.82
    ethyl acetate 0.13
    n-propanol 1.51
    acetone 0.52
    n-butanol 0.75
    acetonitrile 0.11
    DMF 20.73
    toluene 0.07
    isobutanol 0.56
    1,4-dioxane 0.99
    methyl acetate 0.26
    THF 3.22
    2-butanone 0.64
    n-pentanol 0.47
    sec-butanol 0.63
    n-hexane 0.01
    ethylene glycol 2.9
    NMP 37.68
    cyclohexane 0.02
    DMSO 24.63
    n-butyl acetate 0.1
    n-octanol 0.41
    chloroform 0.45
    n-propyl acetate 0.13
    acetic acid 5.04
    dichloromethane 0.45
    cyclohexanone 1.68
    propylene glycol 5.57
    isopropyl acetate 0.1
    DMAc 19.53
    2-ethoxyethanol 4.02
    isopentanol 0.34
    n-heptane 0.02
    ethyl formate 0.59
    1,2-dichloroethane 0.25
    n-hexanol 0.23
    2-methoxyethanol 12.28
    isobutyl acetate 0.07
    tetrachloromethane 0.09
    n-pentyl acetate 0.3
    transcutol 7.04
    n-heptanol 0.46
    ethylbenzene 0.04
    MIBK 0.2
    2-propoxyethanol 2.26
    tert-butanol 0.31
    MTBE 0.13
    2-butoxyethanol 2.84
    propionic acid 1.59
    o-xylene 0.08
    formic acid 20.44
    diethyl ether 0.14
    m-xylene 0.05
    p-xylene 0.05
    chlorobenzene 0.05
    dimethyl carbonate 0.55
    n-octane 0.01
    formamide 16.29
    cyclopentanone 3.27
    2-pentanone 0.39
    anisole 0.14
    cyclopentyl methyl ether 0.61
    gamma-butyrolactone 3.82
    1-methoxy-2-propanol 4.98
    pyridine 0.82
    3-pentanone 0.34
    furfural 4.72
    n-dodecane 0.01
    diethylene glycol 3.2
    diisopropyl ether 0.03
    tert-amyl alcohol 0.51
    acetylacetone 0.46
    n-hexadecane 0.01
    acetophenone 0.35
    methyl propionate 0.44
    isopentyl acetate 0.1
    trichloroethylene 0.65
    n-nonanol 0.38
    cyclohexanol 0.57
    benzyl alcohol 0.49
    2-ethylhexanol 0.11
    isooctanol 0.25
    dipropyl ether 0.12
    1,2-dichlorobenzene 0.07
    ethyl lactate 0.64
    propylene carbonate 1.17
    n-methylformamide 8.16
    2-pentanol 0.23
    n-pentane 0.02
    1-propoxy-2-propanol 1.22
    1-methoxy-2-propyl acetate 0.44
    2-(2-methoxypropoxy) propanol 1.95
    mesitylene 0.03
    ε-caprolactone 1.68
    p-cymene 0.04
    epichlorohydrin 2.23
    1,1,1-trichloroethane 0.09
    2-aminoethanol 5.88
    morpholine-4-carbaldehyde 15.44
    sulfolane 19.19
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.86
    n-hexyl acetate 0.41
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.01
    sec-butyl acetate 0.08
    tert-butyl acetate 0.16
    decalin 0.01
    glycerin 16.01
    diglyme 5.27
    acrylic acid 2.62
    isopropyl myristate 0.08
    n-butyric acid 1.27
    acetyl acetate 0.1
    di(2-ethylhexyl) phthalate 0.29
    ethyl propionate 0.15
    nitromethane 3.6
    1,2-diethoxyethane 0.37
    benzonitrile 0.16
    trioctyl phosphate 0.21
    1-bromopropane 0.11
    gamma-valerolactone 10.26
    n-decanol 0.19
    triethyl phosphate 0.16
    4-methyl-2-pentanol 0.1
    propionitrile 0.14
    vinylene carbonate 1.15
    1,1,2-trichlorotrifluoroethane 7.93
    DMS 0.3
    cumene 0.03
    2-octanol 0.24
    2-hexanone 0.27
    octyl acetate 0.17
    limonene 0.07
    1,2-dimethoxyethane 2.76
    ethyl orthosilicate 0.15
    tributyl phosphate 0.2
    diacetone alcohol 1.14
    N,N-dimethylaniline 0.23
    acrylonitrile 0.31
    aniline 0.28
    1,3-propanediol 4.52
    bromobenzene 0.04
    dibromomethane 0.21
    1,1,2,2-tetrachloroethane 0.7
    2-methyl-cyclohexyl acetate 0.17
    tetrabutyl urea 0.45
    diisobutyl methanol 0.05
    2-phenylethanol 0.26
    styrene 0.04
    dioctyl adipate 0.24
    dimethyl sulfate 2.66
    ethyl butyrate 0.13
    methyl lactate 2.36
    butyl lactate 1.07
    diethyl carbonate 0.08
    propanediol butyl ether 4.08
    triethyl orthoformate 0.2
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 0.98
    morpholine 2.91
    tert-butylamine 0.1
    n-dodecanol 0.1
    dimethoxymethane 3.28
    ethylene carbonate 0.66
    cyrene 4.89
    2-ethoxyethyl acetate 0.59
    2-ethylhexyl acetate 0.08
    1,2,4-trichlorobenzene 0.12
    4-methylpyridine 0.47
    dibutyl ether 0.14
    2,6-dimethyl-4-heptanol 0.05
    DEF 1.7
    dimethyl isosorbide 2.36
    tetrachloroethylene 0.59
    eugenol 1.26
    triacetin 0.78
    span 80 1.91
    1,4-butanediol 1.43
    1,1-dichloroethane 0.1
    2-methyl-1-pentanol 0.3
    methyl formate 3.79
    2-methyl-1-butanol 0.54
    n-decane 0.02
    butyronitrile 0.13
    3,7-dimethyl-1-octanol 0.16
    1-chlorooctane 0.08
    1-chlorotetradecane 0.02
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.15
    tetrahydropyran 0.59
    tert-amyl methyl ether 0.21
    2,5,8-trioxanonane 3.08
    1-hexene 0.05
    2-isopropoxyethanol 1.2
    2,2,2-trifluoroethanol 2.51
    methyl butyrate 0.31

    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