CARBON BLACK (HYDROCARBON SOURCES)
Relevant Data
Food Additives Approved in the United States
General Information
| Chemical Names: | CARBON |
| CAS number: | 1333-86-4 |
| INS: | 152 |
| Functional Class: |
Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 1987 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 31 |
| Specs Code: | O |
| Comments: | Use in food contact materials provisionally accepted |
| Report: | TRS 759-JECFA 31/25 |
| Tox Monograph: | FAS 22-JECFA 31/77 |
| Specification: | NOT PREPARED |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 44134953 |
| IUPAC Name | calcium;butanedioate;hydrate |
| InChI | InChI=1S/C4H6O4.Ca.H2O/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;1H2/q;+2;/p-2 |
| InChI Key | QGRXCSKZKNYHEQ-UHFFFAOYSA-L |
| Canonical SMILES | C(CC(=O)[O-])C(=O)[O-].O.[Ca+2] |
| Molecular Formula | C4H6CaO5 |
| Wikipedia | calcium succinate anhydrous |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 174.165 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 0 |
| Complexity | 97.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g O A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A B I A A A A A A A A A A G g A A C A A A C A C A g A A A C A A A A A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B A A A A A A A A A E A A A A A A B D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 81.3 |
| Monoisotopic Mass | 173.984 |
| Exact Mass | 173.984 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid salt - Organic calcium salt - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Organic cation - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire