BENZALDEHYDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ALMOND OIL, ARTIFICIAL, BENZENECARBONAL, BENZENECARBOXALDEHYDE, BENZOIC ALDEHYDE |
| Chemical Names: | BENZALDEHYDE |
| CAS number: | 100-52-7 |
| COE number: | 101 |
| JECFA number: | 22 |
| FEMA number: | 2127 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | 0-5 mg/kg bw (1996) |
| Meeting: | 46 |
| Specs Code: | R |
| Comments: | No safety concern at current levels of intake when used as a flavouring agent. The 1996 group ADI of 0-5 mg/kg bw for benzoic acid, the benzoate salts (calcium, potassium and sodium), benzaldehyde, benzyl acetate, benzyl alcohol and benzyl benzoate, expressed as benzoic acid equivalents, was maintained at the fifty-seventh meeting (2001). |
| Report: | TRS 909-JECFA 57/73 |
| Tox Monograph: | FAS 48-JECFA 57/227 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/110 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 240 |
| IUPAC Name | benzaldehyde |
| InChI | InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H |
| InChI Key | HUMNYLRZRPPJDN-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C=O |
| Molecular Formula | C7H6O |
| Wikipedia | benzaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 106.124 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 72.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g I 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I w A I A A A A C I A i h S g A A C A A A k A A A I i A E A A M g I I D K A F R C A I Q A g g A A I i Y c I i A C O 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 | 17.1 |
| Monoisotopic Mass | 106.042 |
| Exact Mass | 106.042 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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 | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9804 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.9380 |
| P-glycoprotein Substrate | Non-substrate | 0.8186 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9787 |
| Non-inhibitor | 0.9895 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8749 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5620 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8232 |
| CYP450 2D6 Substrate | Non-substrate | 0.9572 |
| CYP450 3A4 Substrate | Non-substrate | 0.8312 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6246 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9741 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9671 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9492 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9806 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8599 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9382 |
| Non-inhibitor | 0.9805 | |
| AMES Toxicity | Non AMES toxic | 0.9420 |
| Carcinogens | Non-carcinogens | 0.5921 |
| Fish Toxicity | High FHMT | 0.7412 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9973 |
| Honey Bee Toxicity | High HBT | 0.7236 |
| Biodegradation | Ready biodegradable | 0.7465 |
| Acute Oral Toxicity | III | 0.8846 |
| Carcinogenicity (Three-class) | Non-required | 0.7143 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1827 | LogS |
| Caco-2 Permeability | 2.1461 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9433 | LD50, mol/kg |
| Fish Toxicity | 0.9778 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0754 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoyl derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoyl - Benzaldehyde - Aryl-aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). |
From ClassyFire