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Pentacarboxylic acids and derivatives

Organic compounds that contain five carboxyl groups; carboxyl groups consist of a carbonyl group bonded to a hydroxy group. Includes compounds that are derived from pentacarboxylic acids.
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1

Thapsigargin, TRC

CAS: 67526-95-8 Molecular Formula: C34 H50 O12 Molecular Weight (g/mol): 650.75 Synonym: Octanoic acid, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester (9CI),Octanoic acid, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester, [3S-[3α,3aβ,4α,6β,6aβ,7β,8α(Z),9bα]]-,Azuleno[4,5-b]furan, octanoic acid deriv.,(-)-Thapsigargin,Thapsigargin IUPAC Name: [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate SMILES: CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(=C/C)\C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(=O)C)[C@@H]12)OC(=O)CCC)C

CAS 67526-95-8
Molecular Weight (g/mol) 650.75
SMILES CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(=C/C)\C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(=O)C)[C@@H]12)OC(=O)CCC)C
Synonym Octanoic acid, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester (9CI),Octanoic acid, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester, [3S-[3α,3aβ,4α,6β,6aβ,7β,8α(Z),9bα]]-,Azuleno[4,5-b]furan, octanoic acid deriv.,(-)-Thapsigargin,Thapsigargin
IUPAC Name [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
Molecular Formula C34 H50 O12
2

Diethylenetriaminepentaacetic Acid, TRC

CAS: 67-43-6 Molecular Formula: C14 H23 N3 O10 Molecular Weight (g/mol): 393.35 Synonym: Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-,N,N-Bis[2-[bis(carboxymethyl)amino]ethyl]glycine,1,1,4,7,7-Diethylenetriaminepentaacetic acid,3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)-,Acetic acid, 2,2',2'',2'''-[[(carboxymethyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis-,Chel 330 acid,Chel DTPA,Chelest 3PA,Clewat DA,Complexon V,DETP,DETPA,DPTA,DTPA,Dabeersen 503,Detapac,Detarex,Diethylenetriamine-N,N,N',N'',N''-pentaacetic acid,Diethylenetriaminepentaacetic acid,Dissolvine D,Hamp-Ex Acid,Monaquest CAI,NSC 7340,Pentacarboxymethyl diethylenetriamine,Pentetic acid,Titriplex V,Trilon CS,[[(Carboxymethyl)imino]bis(ethylenenitrilo)]tetraacetic acid IUPAC Name: 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid SMILES: OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O

CAS 67-43-6
Molecular Weight (g/mol) 393.35
SMILES OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
Synonym Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-,N,N-Bis[2-[bis(carboxymethyl)amino]ethyl]glycine,1,1,4,7,7-Diethylenetriaminepentaacetic acid,3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)-,Acetic acid, 2,2',2'',2'''-[[(carboxymethyl)imino]bis(2,1-ethanediylnitrilo)]tetrakis-,Chel 330 acid,Chel DTPA,Chelest 3PA,Clewat DA,Complexon V,DETP,DETPA,DPTA,DTPA,Dabeersen 503,Detapac,Detarex,Diethylenetriamine-N,N,N',N'',N''-pentaacetic acid,Diethylenetriaminepentaacetic acid,Dissolvine D,Hamp-Ex Acid,Monaquest CAI,NSC 7340,Pentacarboxymethyl diethylenetriamine,Pentetic acid,Titriplex V,Trilon CS,[[(Carboxymethyl)imino]bis(ethylenenitrilo)]tetraacetic acid
IUPAC Name 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
Molecular Formula C14 H23 N3 O10
3

Ascorbyl Tetraisopalmitate, TRC

CAS: 183476-82-6 Molecular Formula: C70H128O10 Molecular Weight (g/mol): 1129.76 Synonym: L-Ascorbic acid 2,3,5,6-tetrakis(2-hexyldecanoate),L-Ascorbic acid tetrakis(2-hexyldecanoate),Ascorbyl tetra-2-hexyldecanoate,BV-OSC,Nikkol VC-IP,VC-IP,Vitamin C tetra-isopalmitate IUPAC Name: [(2S)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate SMILES: CCCCCCCCC(CCCCCC)C(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)OC(=O)C(CCCCCC)CCCCCCCC)OC(=O)C(CCCCCC)CCCCCCCC)OC(=O)C(CCCCCC)CCCCCCCC

CAS 183476-82-6
Molecular Weight (g/mol) 1129.76
SMILES CCCCCCCCC(CCCCCC)C(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)OC(=O)C(CCCCCC)CCCCCCCC)OC(=O)C(CCCCCC)CCCCCCCC)OC(=O)C(CCCCCC)CCCCCCCC
Synonym L-Ascorbic acid 2,3,5,6-tetrakis(2-hexyldecanoate),L-Ascorbic acid tetrakis(2-hexyldecanoate),Ascorbyl tetra-2-hexyldecanoate,BV-OSC,Nikkol VC-IP,VC-IP,Vitamin C tetra-isopalmitate
IUPAC Name [(2S)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate
Molecular Formula C70H128O10
4

o-Cresolphthalein Complexone, TRC

CAS: 2411-89-4 Molecular Formula: C32 H32 N2 O12 Molecular Weight (g/mol): 636.6 Synonym: 3',3' '-Bis[[bis(carboxymethyl)amino]methyl]-5',5' '-dimethyl-phenolphthalein;N,N'-[(3-Oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)glycine];3,3'-Bis[N,N-bis(carboxymethyl)aminomethyl]-o-cresolphthalein;3,3'-Bis[N,N-di(carboxymethyl)aminomethyl]-o-cresolphthalein; IUPAC Name: 2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methyl-phenyl]-3-oxo-isobenzofuran-1-yl]-2-hydroxy-3-methyl-phenyl]methyl-(carboxymethyl)amino]acetic acid SMILES: O=C(O)CN(CC(=O)O)CC=1C=C(C=C(C1O)C)C2(OC(=O)C=3C=CC=CC32)C=4C=C(C(O)=C(C4)CN(CC(=O)O)CC(=O)O)C

CAS 2411-89-4
Molecular Weight (g/mol) 636.6
SMILES O=C(O)CN(CC(=O)O)CC=1C=C(C=C(C1O)C)C2(OC(=O)C=3C=CC=CC32)C=4C=C(C(O)=C(C4)CN(CC(=O)O)CC(=O)O)C
Synonym 3',3' '-Bis[[bis(carboxymethyl)amino]methyl]-5',5' '-dimethyl-phenolphthalein;N,N'-[(3-Oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)glycine];3,3'-Bis[N,N-bis(carboxymethyl)aminomethyl]-o-cresolphthalein;3,3'-Bis[N,N-di(carboxymethyl)aminomethyl]-o-cresolphthalein;
IUPAC Name 2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methyl-phenyl]-3-oxo-isobenzofuran-1-yl]-2-hydroxy-3-methyl-phenyl]methyl-(carboxymethyl)amino]acetic acid
Molecular Formula C32 H32 N2 O12
5

Beta-D-Galactose Pentaacetate, TRC

CAS: 4163-60-4 Molecular Formula: C16H22O11 Molecular Weight (g/mol): 390.34 IUPAC Name: (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl acetate SMILES: CC(=O)OCC1OC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C

CAS 4163-60-4
Molecular Weight (g/mol) 390.34
SMILES CC(=O)OCC1OC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
IUPAC Name (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl acetate
Molecular Formula C16H22O11
6

1,2,3,4,6-Penta-O-acetyl-D-mannopyranose, TRC

CAS: 25941-03-1 Molecular Formula: C16 H22 O11 Molecular Weight (g/mol): 390.34 IUPAC Name: [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate SMILES: CC(=O)OC[C@H]1OC(OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C

CAS 25941-03-1
Molecular Weight (g/mol) 390.34
SMILES CC(=O)OC[C@H]1OC(OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C
IUPAC Name [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
Molecular Formula C16 H22 O11