Coenzyme A

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  • Identifiers

    CAS number
    85-61-0

    Molecular formula
    C21H36N7O16P3S

    SMILES
    CC(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)[C@H](C(=O)NCCC(=O)NCCS)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 79.32%
    Savory 33.04%
    Cooling 25.28%
    Meaty 23.27%
    Cooked 19.64%
    Milky 17.14%
    Alcoholic 15.19%
    Roasted 14.34%
    Bitter 14.11%
    Clean 13.14%

     

    Flavor
    Odorless 62.09%
    Bitter 53.12%
    Bland 38.25%
    Mild 30.56%
    Very mild 28.17%
    Sweet-like 24.47%
    Yeast 21.72%
    Nitrile 19.03%
    Scallion 18.64%
    Roasted peanuts 18.56%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -5.8

    pKa est.
    4.99 (weak acid)

    Molecular weight
    767.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5600°C

    Flash point

    • 489.29 ˚C est.

  • Synonyms

    • coenzyme A
    • CoASH
    • 85-61-0
    • CoA-SH
    • Zeel
    • HSCoA
    • COENZYME_A
    • SAA04E81UX
    • DTXSID9048302
    • 3'-phosphoadenosine-(5')diphospho(4')pantatheine
    • CHEBI:15346
    • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
    • 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
    • NSC20274
    • (((2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl) ((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-(2-sulfanylethylamino)propyl)amino)butyl) hydrogen phosphate
    • ((2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methyl (hydroxy-((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-(2-sulfanylethylamino)propyl)amino)butoxy)phosphoryl) hydrogen phosphate
    • [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl] hydrogen phosphate
    • 3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-((2-sulfanylethyl)amino)propyl)amino)butyl) dihydrogen diphosphate)
    • RefChem:127396
    • DTXCID7028277
    • 201-619-0
    • (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy((hydroxy(3-hydroxy-2,2-dimethyl-3-((2-((2-sulfanylethyl)carbamoyl)ethyl)carbamoyl)propoxy)phosphoryl)oxy)phosphoryl)oxy)methyl)oxolan-3-yl)oxy)phosphonic acid
    • CoA
    • Aluzime
    • Depot-Zeel
    • Coenzyme ASH
    • Coenzyme A hydrate
    • Coenzym A
    • co-enzyme-A
    • Phosphoteric T-C6
    • HS-CoA
    • (((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy((hydroxy((R)-3-hydroxy-2,2-dimethyl-3-((2-((2-sulfanylethyl)carbamoyl)ethyl)carbamoyl)propoxy)phosphoryl)oxy)phosphoryl)oxy)methyl)oxolan-3-yl)oxy)phosphonic acid
    • Reduced CoA
    • 143180-18-1
    • Co-A-SH
    • C21H36N7O16P3S
    • Coalip
    • Lucina
    • 85-61-0 (anhydrous)
    • MFCD24368566
    • Thiol-CoA
    • D-Coenzyme A
    • [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
    • Adenosine 5'-(trihydrogen diphosphate) 3'-(dihydrogen phosphate) P'-[(R)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester
    • UNII-SAA04E81UX
    • coenzymes A
    • S-propanoate
    • coenzyme-A
    • CoA hydrate
    • Koenzym A
    • S-propanoic acid
    • S-propanoate CoA
    • S-propionate CoA
    • Coenzyme A-SH
    • ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 3'-(DIHYDROGEN PHOSPHATE) P'-((R)-3-HYDROXY-4-((3-((2-MERCAPTOETHYL)AMINO)-3-OXOPROPYL)AMINO)-2,2-DIMETHYL-4-OXOBUTYL) ESTER
    • ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), 3'-(DIHYDROGEN PHOSPHATE), P'-(3-HYDROXY-4-((3-((2-MERCAPTOETHYL)AMINO)-3-OXOPROPYL)AMINO)-2,2-DIMETHYL-4-OXOBUTYL) ESTER, (R)-
    • Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester, (R)-
    • co-A
    • EINECS 201-619-0
    • S-propanoate Coenzyme A
    • S-propionate Coenzyme A
    • COENZYME A [MI]
    • COENZYME A [HPUS]
    • COENZYME A [MART.]
    • COENZYME A [WHO-DD]
    • GTPL3044
    • orb1309821
    • CHEMBL1213327
    • SCHEMBL18180012
    • SCHEMBL29350970
    • Coenzyme A hydrate (free acid)
    • MCC2008
    • 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-N-((Z)-3-hydroxy-3-((2-mercaptoethyl)imino)propyl)-3,3-dimethylbutanimidic acid
    • BDBM50367033
    • EBC-47038
    • MFCD00065465
    • AKOS025310810
    • DB01992
    • NC45965
    • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
    • SY225369
    • HY-128851
    • CS-0100923
    • C00010
    • EN300-20600009
    • BRD-A67956599-002-01-3
    • [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate
    • [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)
    • [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl 3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
    • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
    • 9H-purin-6-amine,9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-beta-D-ribofuranosyl]-
    • 85-61-0

  • Applications

    Coenzyme A (CAS 85-61-0) is a key cofactor in acetyl transfer reactions and related CoA-thioester chemistry in central metabolism; in industrial contexts it is used as a precursor source for in vitro biocatalysis to generate acetyl-CoA derivatives that serve as building blocks for acylated products such as fatty acids and polyketides; it supports bioprocess development, including fermentation and cell-free systems, to route acetyl- and other acyl-transfer pathways; as a versatile laboratory reagent, it underpins enzyme assays and kinetic studies of CoA-dependent enzymes; in pharmaceutical and polymer chemistry contexts, acetyl-CoA and related CoA thioesters are evaluated as intermediates for the synthesis of value-added chemicals; overall, its applications center on research, biocatalysis and process development, with formulation and stability considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.65
    methanol 17.45
    isopropanol 1.06
    water 3.63
    ethyl acetate 0.39
    n-propanol 2.26
    acetone 3.78
    n-butanol 1.18
    acetonitrile 1.37
    DMF 36.58
    toluene 0.03
    isobutanol 0.66
    1,4-dioxane 1.19
    methyl acetate 1.31
    THF 3.92
    2-butanone 2.53
    n-pentanol 0.62
    sec-butanol 0.78
    n-hexane 0.01
    ethylene glycol 9.69
    NMP 41.9
    cyclohexane 0.01
    DMSO 58.51
    n-butyl acetate 0.43
    n-octanol 0.29
    chloroform 0.58
    n-propyl acetate 0.45
    acetic acid 15.22
    dichloromethane 0.82
    cyclohexanone 1.99
    propylene glycol 9.38
    isopropyl acetate 0.14
    DMAc 24.49
    2-ethoxyethanol 7.21
    isopentanol 0.41
    n-heptane 0.01
    ethyl formate 3.7
    1,2-dichloroethane 0.48
    n-hexanol 0.34
    2-methoxyethanol 25.83
    isobutyl acetate 0.13
    tetrachloromethane 0.08
    n-pentyl acetate 0.51
    transcutol 3.64
    n-heptanol 0.45
    ethylbenzene 0.01
    MIBK 0.23
    2-propoxyethanol 4.7
    tert-butanol 0.33
    MTBE 0.07
    2-butoxyethanol 4.24
    propionic acid 3.59
    o-xylene 0.02
    formic acid 75.96
    diethyl ether 0.18
    m-xylene 0.01
    p-xylene 0.02
    chlorobenzene 0.05
    dimethyl carbonate 1.12
    n-octane 0.01
    formamide 57.13
    cyclopentanone 6.16
    2-pentanone 0.98
    anisole 0.09
    cyclopentyl methyl ether 0.23
    gamma-butyrolactone 9.09
    1-methoxy-2-propanol 6.02
    pyridine 1.37
    3-pentanone 0.59
    furfural 13.57
    n-dodecane 0.0
    diethylene glycol 9.09
    diisopropyl ether 0.01
    tert-amyl alcohol 0.35
    acetylacetone 1.07
    n-hexadecane 0.0
    acetophenone 0.32
    methyl propionate 0.9
    isopentyl acetate 0.22
    trichloroethylene 0.98
    n-nonanol 0.27
    cyclohexanol 0.26
    benzyl alcohol 0.38
    2-ethylhexanol 0.11
    isooctanol 0.19
    dipropyl ether 0.13
    1,2-dichlorobenzene 0.05
    ethyl lactate 1.29
    propylene carbonate 2.7
    n-methylformamide 28.09
    2-pentanol 0.22
    n-pentane 0.01
    1-propoxy-2-propanol 1.75
    1-methoxy-2-propyl acetate 0.56
    2-(2-methoxypropoxy) propanol 1.76
    mesitylene 0.01
    ε-caprolactone 2.07
    p-cymene 0.02
    epichlorohydrin 4.97
    1,1,1-trichloroethane 0.11
    2-aminoethanol 11.16
    morpholine-4-carbaldehyde 16.43
    sulfolane 20.33
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.73
    n-hexyl acetate 0.42
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.16
    sec-butyl acetate 0.12
    tert-butyl acetate 0.1
    decalin 0.0
    glycerin 30.29
    diglyme 4.53
    acrylic acid 7.2
    isopropyl myristate 0.08
    n-butyric acid 2.35
    acetyl acetate 0.23
    di(2-ethylhexyl) phthalate 0.31
    ethyl propionate 0.29
    nitromethane 27.2
    1,2-diethoxyethane 0.37
    benzonitrile 0.36
    trioctyl phosphate 0.25
    1-bromopropane 0.14
    gamma-valerolactone 20.68
    n-decanol 0.17
    triethyl phosphate 0.19
    4-methyl-2-pentanol 0.06
    propionitrile 0.77
    vinylene carbonate 2.86
    1,1,2-trichlorotrifluoroethane 13.23
    DMS 0.32
    cumene 0.01
    2-octanol 0.18
    2-hexanone 0.7
    octyl acetate 0.23
    limonene 0.02
    1,2-dimethoxyethane 4.94
    ethyl orthosilicate 0.14
    tributyl phosphate 0.23
    diacetone alcohol 0.9
    N,N-dimethylaniline 0.07
    acrylonitrile 2.07
    aniline 0.17
    1,3-propanediol 9.86
    bromobenzene 0.03
    dibromomethane 0.29
    1,1,2,2-tetrachloroethane 0.75
    2-methyl-cyclohexyl acetate 0.18
    tetrabutyl urea 0.62
    diisobutyl methanol 0.03
    2-phenylethanol 0.3
    styrene 0.02
    dioctyl adipate 0.25
    dimethyl sulfate 3.1
    ethyl butyrate 0.3
    methyl lactate 3.92
    butyl lactate 1.44
    diethyl carbonate 0.21
    propanediol butyl ether 4.43
    triethyl orthoformate 0.24
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.46
    morpholine 2.51
    tert-butylamine 0.07
    n-dodecanol 0.1
    dimethoxymethane 4.68
    ethylene carbonate 1.47
    cyrene 4.72
    2-ethoxyethyl acetate 1.0
    2-ethylhexyl acetate 0.16
    1,2,4-trichlorobenzene 0.1
    4-methylpyridine 0.57
    dibutyl ether 0.1
    2,6-dimethyl-4-heptanol 0.03
    DEF 1.74
    dimethyl isosorbide 1.99
    tetrachloroethylene 0.5
    eugenol 1.15
    triacetin 0.55
    span 80 1.32
    1,4-butanediol 3.2
    1,1-dichloroethane 0.19
    2-methyl-1-pentanol 0.27
    methyl formate 20.03
    2-methyl-1-butanol 0.55
    n-decane 0.01
    butyronitrile 0.63
    3,7-dimethyl-1-octanol 0.1
    1-chlorooctane 0.04
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.88
    tetrahydropyran 0.42
    tert-amyl methyl ether 0.09
    2,5,8-trioxanonane 2.76
    1-hexene 0.03
    2-isopropoxyethanol 1.62
    2,2,2-trifluoroethanol 9.38
    methyl butyrate 0.73

    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