Decanoyl-coa

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  • Identifiers

    CAS number
    1264-57-9

    Molecular formula
    C31H54N7O17P3S

    SMILES
    CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 69.01%
    Savory 35.86%
    Cooling 29.31%
    Meaty 27.55%
    Cooked 20.6%
    Milky 19.47%
    Roasted 17.24%
    Mint 15.66%
    Fresh 14.96%
    Alcoholic 14.43%

     

    Flavor
    Odorless 55.79%
    Bitter 52.37%
    Bland 41.19%
    Mild 30.89%
    Sweet-like 23.63%
    Very mild 21.89%
    Yeast 20.26%
    Nitrile 19.26%
    Cedarleaf 19.15%
    Bay oil 18.89%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -1.6

    pKa est.
    -226.9 (strong acid)

    Molecular weight
    921.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4714°C

    Flash point

    • -804.01 ˚C est.

  • Synonyms

    • Decanoyl-coa
    • Coenzyme A, S-decanoate
    • capryl-CoA
    • capryl-coenzyme A
    • C10:0-CoA
    • 10:0-CoA
    • S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] decanethioate
    • CHEBI:28493
    • 3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(decanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
    • 3'-phosphoadenosine 5'-(3-((3R)-4-((3-((2-(decanoylsulfanyl)ethyl)amino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate)
    • S-(2-(3-(((2R)-4-((((2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)oxy-2-hydroxy-3,3-dimethylbutanoyl)amino)propanoylamino)ethyl) decanethioate
    • RefChem:1083032
    • 1264-57-9
    • Decanoyl coenzyme A
    • Decanoyl-coenzyme A
    • Capryl coenzyme A
    • Decanoyl coenzyme A, free acid
    • Decanoyl coenzyme A monohydrate
    • decanoyl CoA
    • S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) decanethioate
    • Coenzyme A, decanoyl-
    • Capryl CoA
    • DTXSID50925532
    • CNKJPHSEFDPYDB-HSJNEKGZSA-N
    • Decanoyl CoA Monohydrate
    • DecanoylcoenzymeAmonohydrate
    • C05274
    • orb1983200
    • S-decanoate coenzyme A, hydrate
    • SCHEMBL29467218
    • EX-A10349
    • LMFA07050313
    • ND47196
    • HY-137868
    • CS-0142479
    • Q27103740
    • 5'-O-[{[{(3R)-4-[(3-{[2-(Decanoylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
    • 9-{5-O-[{[{4-[(3-{[2-(Decanoylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
    • S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} decanethioate (non-preferred name)
    • 1264-57-9

  • Applications

    Decanoyl-coa (CAS 1264-57-9) is primarily used in biochemical research as an acyl donor substrate for acyltransferase enzymes and in vitro fatty acid oxidation–like systems to reconstitute fatty acid metabolism. In lipidomics and proteomics, it serves as a tool to probe the activity of CoA-dependent enzymes and to study acylation mechanisms. It is also employed in biocatalysis to synthesize decanoyl-containing lipids and esters via enzyme-catalyzed reactions, and as a model substrate for lipid system studies and for in vitro synthesis of decanoyl derivatives via thioester chemistry. These applications are typical in academic and industrial research settings focused on lipid metabolism, enzymology, and biocatalysis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.48
    methanol 22.07
    isopropanol 1.59
    water 2.77
    ethyl acetate 0.95
    n-propanol 3.17
    acetone 6.52
    n-butanol 1.75
    acetonitrile 2.32
    DMF 45.6
    toluene 0.09
    isobutanol 1.12
    1,4-dioxane 1.87
    methyl acetate 2.68
    THF 5.47
    2-butanone 4.71
    n-pentanol 1.15
    sec-butanol 1.26
    n-hexane 0.01
    ethylene glycol 10.85
    NMP 70.25
    cyclohexane 0.01
    DMSO 49.64
    n-butyl acetate 0.89
    n-octanol 0.46
    chloroform 1.73
    n-propyl acetate 1.05
    acetic acid 31.8
    dichloromethane 2.0
    cyclohexanone 4.3
    propylene glycol 12.82
    isopropyl acetate 0.39
    DMAc 41.74
    2-ethoxyethanol 10.45
    isopentanol 0.79
    n-heptane 0.01
    ethyl formate 5.81
    1,2-dichloroethane 1.11
    n-hexanol 0.59
    2-methoxyethanol 28.82
    isobutyl acetate 0.37
    tetrachloromethane 0.25
    n-pentyl acetate 1.22
    transcutol 6.35
    n-heptanol 0.76
    ethylbenzene 0.04
    MIBK 0.61
    2-propoxyethanol 6.83
    tert-butanol 0.64
    MTBE 0.18
    2-butoxyethanol 6.33
    propionic acid 7.51
    o-xylene 0.06
    formic acid 96.47
    diethyl ether 0.31
    m-xylene 0.05
    p-xylene 0.08
    chlorobenzene 0.18
    dimethyl carbonate 2.45
    n-octane 0.01
    formamide 67.56
    cyclopentanone 11.56
    2-pentanone 1.95
    anisole 0.24
    cyclopentyl methyl ether 0.48
    gamma-butyrolactone 16.76
    1-methoxy-2-propanol 8.41
    pyridine 2.77
    3-pentanone 1.33
    furfural 23.19
    n-dodecane 0.01
    diethylene glycol 12.66
    diisopropyl ether 0.03
    tert-amyl alcohol 0.69
    acetylacetone 2.75
    n-hexadecane 0.01
    acetophenone 0.91
    methyl propionate 1.94
    isopentyl acetate 0.52
    trichloroethylene 2.96
    n-nonanol 0.44
    cyclohexanol 0.55
    benzyl alcohol 1.02
    2-ethylhexanol 0.21
    isooctanol 0.39
    dipropyl ether 0.21
    1,2-dichlorobenzene 0.18
    ethyl lactate 2.72
    propylene carbonate 6.05
    n-methylformamide 33.95
    2-pentanol 0.45
    n-pentane 0.01
    1-propoxy-2-propanol 2.75
    1-methoxy-2-propyl acetate 1.28
    2-(2-methoxypropoxy) propanol 2.9
    mesitylene 0.02
    ε-caprolactone 4.57
    p-cymene 0.04
    epichlorohydrin 9.06
    1,1,1-trichloroethane 0.45
    2-aminoethanol 13.27
    morpholine-4-carbaldehyde 26.76
    sulfolane 34.27
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.28
    n-hexyl acetate 0.94
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.87
    sec-butyl acetate 0.34
    tert-butyl acetate 0.3
    decalin 0.0
    glycerin 36.86
    diglyme 6.98
    acrylic acid 14.59
    isopropyl myristate 0.18
    n-butyric acid 4.88
    acetyl acetate 0.74
    di(2-ethylhexyl) phthalate 0.7
    ethyl propionate 0.68
    nitromethane 48.95
    1,2-diethoxyethane 0.69
    benzonitrile 0.91
    trioctyl phosphate 0.5
    1-bromopropane 0.3
    gamma-valerolactone 34.92
    n-decanol 0.27
    triethyl phosphate 0.43
    4-methyl-2-pentanol 0.16
    propionitrile 1.37
    vinylene carbonate 6.3
    1,1,2-trichlorotrifluoroethane 27.18
    DMS 0.9
    cumene 0.03
    2-octanol 0.33
    2-hexanone 1.47
    octyl acetate 0.46
    limonene 0.06
    1,2-dimethoxyethane 6.41
    ethyl orthosilicate 0.31
    tributyl phosphate 0.5
    diacetone alcohol 2.02
    N,N-dimethylaniline 0.2
    acrylonitrile 3.57
    aniline 0.44
    1,3-propanediol 12.33
    bromobenzene 0.11
    dibromomethane 0.74
    1,1,2,2-tetrachloroethane 2.26
    2-methyl-cyclohexyl acetate 0.46
    tetrabutyl urea 1.16
    diisobutyl methanol 0.06
    2-phenylethanol 0.78
    styrene 0.05
    dioctyl adipate 0.52
    dimethyl sulfate 6.88
    ethyl butyrate 0.63
    methyl lactate 7.29
    butyl lactate 3.01
    diethyl carbonate 0.47
    propanediol butyl ether 7.02
    triethyl orthoformate 0.51
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 1.16
    morpholine 3.79
    tert-butylamine 0.13
    n-dodecanol 0.15
    dimethoxymethane 6.54
    ethylene carbonate 3.24
    cyrene 9.3
    2-ethoxyethyl acetate 2.38
    2-ethylhexyl acetate 0.39
    1,2,4-trichlorobenzene 0.39
    4-methylpyridine 1.37
    dibutyl ether 0.16
    2,6-dimethyl-4-heptanol 0.06
    DEF 3.51
    dimethyl isosorbide 3.75
    tetrachloroethylene 1.52
    eugenol 2.51
    triacetin 1.62
    span 80 2.62
    1,4-butanediol 4.99
    1,1-dichloroethane 0.59
    2-methyl-1-pentanol 0.59
    methyl formate 26.34
    2-methyl-1-butanol 0.97
    n-decane 0.01
    butyronitrile 1.08
    3,7-dimethyl-1-octanol 0.18
    1-chlorooctane 0.09
    1-chlorotetradecane 0.03
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 1.64
    tetrahydropyran 0.73
    tert-amyl methyl ether 0.21
    2,5,8-trioxanonane 4.35
    1-hexene 0.06
    2-isopropoxyethanol 2.95
    2,2,2-trifluoroethanol 19.75
    methyl butyrate 1.51

    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