Unclassified Organic Compounds

Organic compounds that do not fit into any other organic chemical classification.

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Thermo Scientific Chemicals Simethicone

CAS: 8050-81-5 Molecular Formula: C6H18O4Si3 Molecular Weight (g/mol): 238.46 InChI Key: AMTWCFIAVKBGOD-UHFFFAOYSA-N IUPAC Name: 3,3,5,5-tetramethyl-2,4-dioxa-3,5-disilahexane; silanedione SMILES: O=[Si]=O.CO[Si](C)(C)O[Si](C)(C)C

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CAS	8050-81-5
Molecular Weight (g/mol)	238.46
SMILES	O=[Si]=O.CO[Si](C)(C)O[Si](C)(C)C
IUPAC Name	3,3,5,5-tetramethyl-2,4-dioxa-3,5-disilahexane; silanedione
InChI Key	AMTWCFIAVKBGOD-UHFFFAOYSA-N
Molecular Formula	C6H18O4Si3

Hydroxytyrosol

CAS: 10597-60-1

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Specifications

CAS	10597-60-1

Sodium sulfobutyl ether beta-cyclodextrin

CAS: 182410-00-0 Molecular Formula: xNa·x(C₄H₉O₃S) Molecular Weight (g/mol): 1277.13

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Specifications

CAS	182410-00-0
Molecular Weight (g/mol)	1277.13
Molecular Formula	xNa·x(C₄H₉O₃S)

Thermo Scientific Chemicals MES hydrate, 99+%

CAS: 1266615-59-1 Molecular Formula: C6H13NO4S Molecular Weight (g/mol): 195.23 MDL Number: MFCD00149409 InChI Key: SXGZJKUKBWWHRA-UHFFFAOYSA-N Synonym: 2-(4-Morpholinyl)ethanesulfonic acid hydrate; 4-Morpholineethanesulfonic acid hydrate IUPAC Name: 2-(morpholin-4-yl)ethane-1-sulfonic acid SMILES: OS(=O)(=O)CCN1CCOCC1

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Specifications

CAS	1266615-59-1
Molecular Weight (g/mol)	195.23
MDL Number	MFCD00149409
SMILES	OS(=O)(=O)CCN1CCOCC1
Synonym	2-(4-Morpholinyl)ethanesulfonic acid hydrate; 4-Morpholineethanesulfonic acid hydrate
IUPAC Name	2-(morpholin-4-yl)ethane-1-sulfonic acid
InChI Key	SXGZJKUKBWWHRA-UHFFFAOYSA-N
Molecular Formula	C6H13NO4S

5-Formyl-2-furancarboxylic acid, Thermo Scientific Chemicals

CAS: 13529-17-4 Molecular Formula: C6H3O4 Molecular Weight (g/mol): 139.09 InChI Key: SHNRXUWGUKDPMA-UHFFFAOYSA-M IUPAC Name: 5-formylfuran-2-carboxylate SMILES: [O-]C(=O)C1=CC=C(O1)C=O

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Specifications

CAS	13529-17-4
Molecular Weight (g/mol)	139.09
SMILES	[O-]C(=O)C1=CC=C(O1)C=O
IUPAC Name	5-formylfuran-2-carboxylate
InChI Key	SHNRXUWGUKDPMA-UHFFFAOYSA-M
Molecular Formula	C6H3O4

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Quinine monohydrochloride dihydrate, 99%

CAS: 6119-47-7 Molecular Formula: C20H29ClN2O4 Molecular Weight (g/mol): 396.91 MDL Number: MFCD00151248 InChI Key: MPQKYZPYCSTMEI-VQYSEXPNNA-N Synonym: quinine hcl dihydrate PubChem CID: 124080947 IUPAC Name: (R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride SMILES: O.O.Cl.[H][C@@]1(CN2CCC1C[C@@]2([H])[C@H](O)C1=C2C=C(OC)C=CC2=NC=C1)C=C

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Specifications

PubChem CID	124080947
CAS	6119-47-7
Molecular Weight (g/mol)	396.91
MDL Number	MFCD00151248
SMILES	O.O.Cl.[H][C@@]1(CN2CCC1C[C@@]2([H])[C@H](O)C1=C2C=C(OC)C=CC2=NC=C1)C=C
Synonym	quinine hcl dihydrate
IUPAC Name	(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride
InChI Key	MPQKYZPYCSTMEI-VQYSEXPNNA-N
Molecular Formula	C20H29ClN2O4

Nitrilotriacetic acid, 99%

CAS: 139-13-9 Molecular Formula: C6H9NO6 Molecular Weight (g/mol): 191.14 MDL Number: MFCD00004287 InChI Key: MGFYIUFZLHCRTH-UHFFFAOYSA-N Synonym: nitrilotriacetic acid,2,2',2-nitrilotriacetic acid,triglycollamic acid,aminotriacetic acid,complexon i,trilon a,n,n-bis carboxymethyl glycine,nitrilotriacetate,komplexon i,titriplex i PubChem CID: 8758 ChEBI: CHEBI:44557 IUPAC Name: 2-[bis(carboxymethyl)amino]acetic acid SMILES: OC(=O)CN(CC(O)=O)CC(O)=O

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Specifications

PubChem CID	8758
CAS	139-13-9
Molecular Weight (g/mol)	191.14
ChEBI	CHEBI:44557
MDL Number	MFCD00004287
SMILES	OC(=O)CN(CC(O)=O)CC(O)=O
Synonym	nitrilotriacetic acid,2,2',2-nitrilotriacetic acid,triglycollamic acid,aminotriacetic acid,complexon i,trilon a,n,n-bis carboxymethyl glycine,nitrilotriacetate,komplexon i,titriplex i
IUPAC Name	2-[bis(carboxymethyl)amino]acetic acid
InChI Key	MGFYIUFZLHCRTH-UHFFFAOYSA-N
Molecular Formula	C6H9NO6

Violuric acid monohydrate, 97%

CAS: 26351-19-9 Molecular Formula: C4H5N3O5 Molecular Weight (g/mol): 175.10 MDL Number: MFCD00149401 InChI Key: YHAIHNZKUCGXRI-UHFFFAOYSA-N Synonym: violuric acid monohydrate,5-hydroxyimino pyrimidine-2,4,6 1h,3h,5h-trione hydrate,2,4,5,6 1h,3h-pyrimidinetetrone, 5-oxime, monohydrate,5-hydroxyimino-1,3-diazinane-2,4,6-trione hydrate,alloxan-5-oxime monohydrate,c4nh33o4.h2o,5-isonitrosobarbituric acid monohydrate,5-hydroxyimino pyrimidine-2,4,6 1h,3h,5h-trionehydrate,5-hydroxyimino-1,3-dihydropyrimidine-2,4,6-trione, oxamethane,violuric acid monohydrate, for spectrophotometric det. of co PubChem CID: 21197397 SMILES: O.ON=C1C(=O)NC(=O)NC1=O

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Specifications

PubChem CID	21197397
CAS	26351-19-9
Molecular Weight (g/mol)	175.10
MDL Number	MFCD00149401
SMILES	O.ON=C1C(=O)NC(=O)NC1=O
Synonym	violuric acid monohydrate,5-hydroxyimino pyrimidine-2,4,6 1h,3h,5h-trione hydrate,2,4,5,6 1h,3h-pyrimidinetetrone, 5-oxime, monohydrate,5-hydroxyimino-1,3-diazinane-2,4,6-trione hydrate,alloxan-5-oxime monohydrate,c4nh33o4.h2o,5-isonitrosobarbituric acid monohydrate,5-hydroxyimino pyrimidine-2,4,6 1h,3h,5h-trionehydrate,5-hydroxyimino-1,3-dihydropyrimidine-2,4,6-trione, oxamethane,violuric acid monohydrate, for spectrophotometric det. of co
InChI Key	YHAIHNZKUCGXRI-UHFFFAOYSA-N
Molecular Formula	C4H5N3O5

Iron(III) acetylacetonate, 99+%

CAS: 14024-18-1 Molecular Formula: C15H21FeO6 Molecular Weight (g/mol): 353.17 MDL Number: MFCD00000020 InChI Key: AQBLLJNPHDIAPN-LNTINUHCSA-K Synonym: 2, 4-Pentanedione, iron(III) derivative,Ferric acetylacetonate IUPAC Name: iron(3+) tris((2Z)-4-oxopent-2-en-2-olate) SMILES: [Fe+3].C\C([O-])=C\C(C)=O.C\C([O-])=C\C(C)=O.C\C([O-])=C\C(C)=O

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Specifications

CAS	14024-18-1
Molecular Weight (g/mol)	353.17
MDL Number	MFCD00000020
SMILES	[Fe+3].C\C([O-])=C\C(C)=O.C\C([O-])=C\C(C)=O.C\C([O-])=C\C(C)=O
Synonym	2, 4-Pentanedione, iron(III) derivative,Ferric acetylacetonate
IUPAC Name	iron(3+) tris((2Z)-4-oxopent-2-en-2-olate)
InChI Key	AQBLLJNPHDIAPN-LNTINUHCSA-K
Molecular Formula	C15H21FeO6

L(-)-Glutathione, oxidized, 98%

CAS: 27025-41-8 Molecular Formula: C20H32N6O12S2 Molecular Weight (g/mol): 612.63 MDL Number: MFCD00150701 InChI Key: YPZRWBKMTBYPTK-IOKZUGQQNA-N Synonym: oxiglutatione,glutathione disulfide,gssg,oxidized glutathione,glutathione disulphide,glutathione-ssg,l-glutathione oxidized,oxigluthione,glutathone disulfide,glutathione oxidized PubChem CID: 65359 ChEBI: CHEBI:17858 IUPAC Name: 2-amino-4-[(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl)carbamoyl]butanoic acid SMILES: N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O

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Specifications

PubChem CID	65359
CAS	27025-41-8
Molecular Weight (g/mol)	612.63
ChEBI	CHEBI:17858
MDL Number	MFCD00150701
SMILES	N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
Synonym	oxiglutatione,glutathione disulfide,gssg,oxidized glutathione,glutathione disulphide,glutathione-ssg,l-glutathione oxidized,oxigluthione,glutathone disulfide,glutathione oxidized
IUPAC Name	2-amino-4-[(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl)carbamoyl]butanoic acid
InChI Key	YPZRWBKMTBYPTK-IOKZUGQQNA-N
Molecular Formula	C20H32N6O12S2

Petroleum ether, pure, boiling range ca. 180-280°C

CAS: 8008-20-6 MDL Number: MFCD00135561

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Specifications

CAS	8008-20-6
MDL Number	MFCD00135561

Benzaldehyde, 98+%, pure

CAS: 100-52-7 Molecular Formula: C7H6O Molecular Weight (g/mol): 106.12 InChI Key: HUMNYLRZRPPJDN-UHFFFAOYSA-N IUPAC Name: benzaldehyde SMILES: O=CC1=CC=CC=C1

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Specifications

CAS	100-52-7
Molecular Weight (g/mol)	106.12
SMILES	O=CC1=CC=CC=C1
IUPAC Name	benzaldehyde
InChI Key	HUMNYLRZRPPJDN-UHFFFAOYSA-N
Molecular Formula	C7H6O

Thermo Scientific Chemicals Valsartan

CAS: 137862-53-4 Molecular Formula: C24H29N5O3 Molecular Weight (g/mol): 435.53 InChI Key: ACWBQPMHZXGDFX-QFIPXVFZSA-N IUPAC Name: (2S)-3-methyl-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)butanoic acid SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O

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Specifications

CAS	137862-53-4
Molecular Weight (g/mol)	435.53
SMILES	CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
IUPAC Name	(2S)-3-methyl-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)butanoic acid
InChI Key	ACWBQPMHZXGDFX-QFIPXVFZSA-N
Molecular Formula	C24H29N5O3

(6-Phenyl-3-pyridinyl)methanol, 97%, Thermo Scientific™

CAS: 4634-09-7 Molecular Formula: C12H11NO Molecular Weight (g/mol): 185.23 MDL Number: MFCD03086132 InChI Key: RXXIVABOKBNIEI-UHFFFAOYSA-N Synonym: 6-phenylpyridin-3-yl methanol,6-phenyl-3-pyridinyl methanol,3-pyridinemethanol, 6-phenyl,6-phenyl-3-pyridylmethanol,3-pyridinemethanol,6-phenyl,6-phenyl-3-pyridyl-methanol,2-phenyl-5-hydroxymethylpyridine,rxxivabokbniei-uhfffaoysa-n,6-phenyl-3-pyridyl methan-1-ol PubChem CID: 22254216

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PubChem CID	22254216
CAS	4634-09-7
Molecular Weight (g/mol)	185.23
MDL Number	MFCD03086132
Synonym	6-phenylpyridin-3-yl methanol,6-phenyl-3-pyridinyl methanol,3-pyridinemethanol, 6-phenyl,6-phenyl-3-pyridylmethanol,3-pyridinemethanol,6-phenyl,6-phenyl-3-pyridyl-methanol,2-phenyl-5-hydroxymethylpyridine,rxxivabokbniei-uhfffaoysa-n,6-phenyl-3-pyridyl methan-1-ol
InChI Key	RXXIVABOKBNIEI-UHFFFAOYSA-N
Molecular Formula	C12H11NO

Thermo Scientific Chemicals Etoricoxib

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Unclassified Organic Compounds

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